CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-312.190237
Energy at 298.15K	-312.205719
HF Energy	-312.190237
Nuclear repulsion energy	316.141699

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3136	3011	46.34
2	A₁	3068	2945	52.37
3	A₁	3053	2931	17.97
4	A₁	2976	2857	97.55
5	A₁	1536	1475	2.76
6	A₁	1510	1450	8.14
7	A₁	1496	1436	0.00
8	A₁	1458	1400	0.29
9	A₁	1413	1356	2.24
10	A₁	1338	1285	2.20
11	A₁	1184	1137	3.08
12	A₁	1083	1040	9.20
13	A₁	1028	987	17.76
14	A₁	927	890	8.36
15	A₁	425	408	0.54
16	A₁	318	305	0.27
17	A₁	101	97	0.11
18	A₂	3128	3003	0.00
19	A₂	3102	2978	0.00
20	A₂	3001	2881	0.00
21	A₂	1500	1440	0.00
22	A₂	1316	1263	0.00
23	A₂	1267	1217	0.00
24	A₂	1179	1132	0.00
25	A₂	895	859	0.00
26	A₂	766	735	0.00
27	A₂	228	219	0.00
28	A₂	135	129	0.00
29	A₂	74	71	0.00
30	B₁	3128	3003	130.40
31	B₁	3102	2978	3.07
32	B₁	2997	2878	116.75
33	B₁	1500	1440	16.80
34	B₁	1318	1265	1.11
35	B₁	1275	1224	4.01
36	B₁	1201	1153	4.62
37	B₁	909	872	3.60
38	B₁	768	737	3.86
39	B₁	230	221	0.23
40	B₁	156	150	5.32
41	B₁	55	53	0.22
42	B₂	3136	3011	22.60
43	B₂	3067	2945	3.49
44	B₂	3052	2931	40.10
45	B₂	2965	2847	13.34
46	B₂	1519	1458	10.57
47	B₂	1507	1447	0.68
48	B₂	1494	1435	1.81
49	B₂	1414	1357	2.71
50	B₂	1409	1352	40.54
51	B₂	1323	1270	9.55
52	B₂	1190	1143	254.44
53	B₂	1133	1088	2.70
54	B₂	1070	1027	0.18
55	B₂	906	870	2.05
56	B₂	513	493	5.78
57	B₂	243	233	0.69

Unscaled Zero Point Vibrational Energy (zpe) 42608.4 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 40908.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G**

A	B	C
0.45725	0.02680	0.02605

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.386
C2	0.000	1.171	-0.390
C3	0.000	-1.171	-0.390
C4	0.000	2.370	0.531
C5	0.000	-2.370	0.531
C6	0.000	3.685	-0.230
C7	0.000	-3.685	-0.230
H8	0.885	1.193	-1.044
H9	-0.885	1.193	-1.044
H10	-0.885	-1.193	-1.044
H11	0.885	-1.193	-1.044
H12	0.876	2.303	1.180
H13	-0.876	2.303	1.180
H14	-0.876	-2.303	1.180
H15	0.876	-2.303	1.180
H16	0.000	4.535	0.452
H17	-0.881	3.775	-0.869
H18	0.881	3.775	-0.869
H19	0.000	-4.535	0.452
H20	0.881	-3.775	-0.869
H21	-0.881	-3.775	-0.869

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4050	1.4050	2.3739	2.3739	3.7361	3.7361	2.0620	2.0620	2.0620	2.0620	2.5888	2.5888	2.5888	2.5888	4.5352	4.0748	4.0748	4.5352	4.0748	4.0748
C2	1.4050		2.3422	1.5114	3.6584	2.5189	4.8586	1.1004	1.1004	2.6077	2.6077	2.1244	2.1244	3.9119	3.9119	3.4674	2.7906	2.7906	5.7676	5.0470	5.0470
C3	1.4050	2.3422		3.6584	1.5114	4.8586	2.5189	2.6077	2.6077	1.1004	1.1004	3.9119	3.9119	2.1244	2.1244	5.7676	5.0470	5.0470	3.4674	2.7906	2.7906
C4	2.3739	1.5114	3.6584		4.7391	1.5197	6.1021	2.1556	2.1556	3.9944	3.9944	1.0920	1.0920	4.7983	4.7983	2.1667	2.1705	2.1705	6.9047	6.3635	6.3635
C5	2.3739	3.6584	1.5114	4.7391		6.1021	1.5197	3.9944	3.9944	2.1556	2.1556	4.7983	4.7983	1.0920	1.0920	6.9047	6.3635	6.3635	2.1667	2.1705	2.1705
C6	3.7361	2.5189	4.8586	1.5197	6.1021		7.3698	2.7665	2.7665	5.0240	5.0240	2.1595	2.1595	6.2140	6.2140	1.0898	1.0918	1.0918	8.2479	7.5391	7.5391
C7	3.7361	4.8586	2.5189	6.1021	1.5197	7.3698		5.0240	5.0240	2.7665	2.7665	6.2140	6.2140	2.1595	2.1595	8.2479	7.5391	7.5391	1.0898	1.0918	1.0918
H8	2.0620	1.1004	2.6077	2.1556	3.9944	2.7665	5.0240		1.7696	2.9709	2.3864	2.4854	3.0457	4.5022	4.1437	3.7665	3.1330	2.5881	5.9858	4.9716	5.2758
H9	2.0620	1.1004	2.6077	2.1556	3.9944	2.7665	5.0240	1.7696		2.3864	2.9709	3.0457	2.4854	4.1437	4.5022	3.7665	2.5881	3.1330	5.9858	5.2758	4.9716
H10	2.0620	2.6077	1.1004	3.9944	2.1556	5.0240	2.7665	2.9709	2.3864		1.7696	4.5022	4.1437	2.4854	3.0457	5.9858	4.9716	5.2758	3.7665	3.1330	2.5881
H11	2.0620	2.6077	1.1004	3.9944	2.1556	5.0240	2.7665	2.3864	2.9709	1.7696		4.1437	4.5022	3.0457	2.4854	5.9858	5.2758	4.9716	3.7665	2.5881	3.1330
H12	2.5888	2.1244	3.9119	1.0920	4.7983	2.1595	6.2140	2.4854	3.0457	4.5022	4.1437		1.7515	4.9284	4.6067	2.5051	3.0739	2.5225	6.9323	6.4145	6.6507
H13	2.5888	2.1244	3.9119	1.0920	4.7983	2.1595	6.2140	3.0457	2.4854	4.1437	4.5022	1.7515		4.6067	4.9284	2.5051	2.5225	3.0739	6.9323	6.6507	6.4145
H14	2.5888	3.9119	2.1244	4.7983	1.0920	6.2140	2.1595	4.5022	4.1437	2.4854	3.0457	4.9284	4.6067		1.7515	6.9323	6.4145	6.6507	2.5051	3.0739	2.5225
H15	2.5888	3.9119	2.1244	4.7983	1.0920	6.2140	2.1595	4.1437	4.5022	3.0457	2.4854	4.6067	4.9284	1.7515		6.9323	6.6507	6.4145	2.5051	2.5225	3.0739
H16	4.5352	3.4674	5.7676	2.1667	6.9047	1.0898	8.2479	3.7665	3.7665	5.9858	5.9858	2.5051	2.5051	6.9323	6.9323		1.7599	1.7599	9.0695	8.4603	8.4603
H17	4.0748	2.7906	5.0470	2.1705	6.3635	1.0918	7.5391	3.1330	2.5881	4.9716	5.2758	3.0739	2.5225	6.4145	6.6507	1.7599		1.7619	8.4603	7.7534	7.5506
H18	4.0748	2.7906	5.0470	2.1705	6.3635	1.0918	7.5391	2.5881	3.1330	5.2758	4.9716	2.5225	3.0739	6.6507	6.4145	1.7599	1.7619		8.4603	7.5506	7.7534
H19	4.5352	5.7676	3.4674	6.9047	2.1667	8.2479	1.0898	5.9858	5.9858	3.7665	3.7665	6.9323	6.9323	2.5051	2.5051	9.0695	8.4603	8.4603		1.7599	1.7599
H20	4.0748	5.0470	2.7906	6.3635	2.1705	7.5391	1.0918	4.9716	5.2758	3.1330	2.5881	6.4145	6.6507	3.0739	2.5225	8.4603	7.7534	7.5506	1.7599		1.7619
H21	4.0748	5.0470	2.7906	6.3635	2.1705	7.5391	1.0918	5.2758	4.9716	2.5881	3.1330	6.6507	6.4145	2.5225	3.0739	8.4603	7.5506	7.7534	1.7599	1.7619

picture of di-n-propyl ether state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.925	O1	C2	H8	110.184
O1	C2	H9	110.184	O1	C3	C5	108.925
O1	C3	H10	110.184	O1	C3	H11	110.184
C2	O1	C3	112.925	C2	C4	C6	112.408
C2	C4	H12	108.301	C2	C4	H13	108.301
C3	C5	C7	112.408	C3	C5	H14	108.301
C3	C5	H15	108.301	C4	C2	H8	110.251
C4	C2	H9	110.251	C4	C6	H16	111.189
C4	C6	H17	111.382	C4	C6	H18	111.382
C5	C3	H10	110.251	C5	C3	H11	110.251
C5	C7	H19	111.189	C5	C7	H20	111.382
C5	C7	H21	111.382	C6	C4	H12	110.492
C6	C4	H13	110.492	C7	C5	H14	110.492
C7	C5	H15	110.492	H8	C2	H9	107.035
H10	C3	H11	107.035	H12	C4	H13	106.642
H14	C5	H15	106.642	H16	C6	H17	107.550
H16	C6	H18	107.550	H17	C6	H18	107.589
H19	C7	H20	107.550	H19	C7	H21	107.550
H20	C7	H21	107.589

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.363
2	C	-0.011
3	C	-0.011
4	C	-0.293
5	C	-0.293
6	C	-0.350
7	C	-0.350
8	H	0.099
9	H	0.099
10	H	0.099
11	H	0.099
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.135
16	H	0.128
17	H	0.120
18	H	0.120
19	H	0.128
20	H	0.120
21	H	0.120

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.932	0.932
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.966	0.000	0.000
y	0.000	-43.837	0.000
z	0.000	0.000	-47.289

Traceless
	x	y	z
x	-0.403	0.000	0.000
y	0.000	2.790	0.000
z	0.000	0.000	-2.387

Polar
3z²-r²	-4.775
x²-y²	-2.128
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.660	0.000	0.000
y	0.000	13.833	0.000
z	0.000	0.000	10.127

<r²> (average value of r²) Å²

<r²>	430.065
(<r²>)^1/2	20.738

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-311G**

	hartrees
Energy at 0K	-312.191477
Energy at 298.15K	-312.207201
HF Energy	-312.191477
Nuclear repulsion energy	326.992359

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3026	6.06
2	A	3129	3004	63.70
3	A	3099	2975	10.43
4	A	3061	2939	3.70
5	A	3057	2935	7.05
6	A	3010	2890	10.69
7	A	2977	2859	100.20
8	A	1531	1470	4.03
9	A	1512	1451	4.24
10	A	1494	1435	7.38
11	A	1477	1418	1.12
12	A	1450	1392	2.49
13	A	1410	1354	2.86
14	A	1376	1321	0.00
15	A	1317	1265	3.44
16	A	1273	1222	0.22
17	A	1184	1137	8.29
18	A	1148	1103	10.60
19	A	1100	1056	8.04
20	A	965	926	7.36
21	A	923	886	6.87
22	A	912	876	0.02
23	A	752	722	0.29
24	A	478	459	0.11
25	A	329	315	0.32
26	A	264	254	0.56
27	A	166	159	0.03
28	A	113	108	0.01
29	A	47	45	0.00
30	B	3151	3025	51.99
31	B	3129	3004	30.38
32	B	3099	2975	28.69
33	B	3061	2939	77.29
34	B	3057	2935	48.26
35	B	3006	2886	103.69
36	B	2968	2849	16.97
37	B	1511	1451	0.71
38	B	1509	1449	15.55
39	B	1493	1434	9.14
40	B	1477	1419	5.29
41	B	1411	1354	15.70
42	B	1397	1341	30.69
43	B	1371	1316	13.54
44	B	1307	1255	3.97
45	B	1280	1229	7.44
46	B	1193	1146	134.29
47	B	1178	1131	63.28
48	B	1116	1071	13.37
49	B	1035	994	34.98
50	B	934	897	1.00
51	B	895	860	0.57
52	B	785	754	2.85
53	B	497	477	1.55
54	B	317	305	0.48
55	B	217	208	2.81
56	B	171	164	4.12
57	B	78	75	1.40

Unscaled Zero Point Vibrational Energy (zpe) 42671.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 40968.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G**

A	B	C
0.17993	0.03772	0.03590

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.112
C2	0.028	1.172	0.888
C3	-0.028	-1.172	0.888
C4	0.000	2.371	-0.034
C5	0.000	-2.371	-0.034
C6	-1.262	2.434	-0.879
C7	1.262	-2.434	-0.879
H8	-0.840	1.194	1.565
H9	0.931	1.187	1.514
H10	0.840	-1.194	1.565
H11	-0.931	-1.187	1.514
H12	0.881	2.329	-0.678
H13	0.097	3.273	0.576
H14	-0.881	-2.329	-0.678
H15	-0.097	-3.273	0.576
H16	-1.244	3.287	-1.557
H17	-1.366	1.527	-1.471
H18	-2.150	2.526	-0.250
H19	1.244	-3.287	-1.557
H20	1.366	-1.527	-1.471
H21	2.150	-2.526	-0.250

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21
O1		1.4063	1.4063	2.3757	2.3757	2.9151	2.9151	2.0597	2.0593	2.0597	2.0593	2.6127	3.3076	2.6127	3.3076	3.8908	2.5888	3.3368	3.8908	2.5888	3.3368
C2	1.4063		2.3452	1.5124	3.6615	2.5250	4.2012	1.1008	1.0990	2.5914	2.6220	2.1260	2.1253	3.9421	4.4584	3.4740	2.7629	2.8053	5.2293	3.8264	4.4133
C3	1.4063	2.3452		3.6615	1.5124	4.2012	2.5250	2.5914	2.6220	1.1008	1.0990	3.9421	4.4584	2.1260	2.1253	5.2293	3.8264	4.4133	3.4740	2.7629	2.8053
C4	2.3757	1.5124	3.6615		4.7425	1.5199	5.0396	2.1559	2.1597	3.9961	3.9899	1.0925	1.0931	4.8257	5.6783	2.1698	2.1554	2.1663	5.9906	4.3733	5.3529
C5	2.3757	3.6615	1.5124	4.7425		5.0396	1.5199	3.9961	3.9899	2.1559	2.1597	4.8257	5.6783	1.0925	1.0931	5.9906	4.3733	5.3529	2.1698	2.1554	2.1663
C6	2.9151	2.5250	4.2012	1.5199	5.0396		5.4835	2.7728	3.4767	4.8527	4.3523	2.1548	2.1602	4.7829	6.0040	1.0903	1.0890	1.0922	6.2828	4.7899	6.0531
C7	2.9151	4.2012	2.5250	5.0396	1.5199	5.4835		4.8527	4.3523	2.7728	3.4767	4.7829	6.0040	2.1548	2.1602	6.2828	4.7899	6.0531	1.0903	1.0890	1.0922
H8	2.0597	1.1008	2.5914	2.1559	3.9961	2.7728	4.8527		1.7716	2.9189	2.3825	3.0470	2.4864	4.1767	4.6351	3.7810	3.0996	2.6049	5.8454	4.6351	5.1058
H9	2.0593	1.0990	2.6220	2.1597	3.9899	3.4767	4.3523	1.7716		2.3825	3.0164	2.4725	2.4351	4.5222	4.6721	4.3097	3.7818	3.7943	5.4355	4.0574	4.2873
H10	2.0597	2.5914	1.1008	3.9961	2.1559	4.8527	2.7728	2.9189	2.3825		1.7716	4.1767	4.6351	3.0470	2.4864	5.8454	4.6351	5.1058	3.7810	3.0996	2.6049
H11	2.0593	2.6220	1.0990	3.9899	2.1597	4.3523	3.4767	2.3825	3.0164	1.7716		4.5222	4.6721	2.4725	2.4351	5.4355	4.0574	4.2873	4.3097	3.7818	3.7943
H12	2.6127	2.1260	3.9421	1.0925	4.8257	2.1548	4.7829	3.0470	2.4725	4.1767	4.5222		1.7546	4.9809	5.8241	2.4912	2.5144	3.0676	5.6966	3.9665	5.0369
H13	3.3076	2.1253	4.4584	1.0931	5.6783	2.1602	6.0040	2.4864	2.4351	4.6351	4.6721	1.7546		5.8241	6.5497	2.5197	3.0631	2.5079	6.9934	5.3704	6.2073
H14	2.6127	3.9421	2.1260	4.8257	1.0925	4.7829	2.1548	4.1767	4.5222	3.0470	2.4725	4.9809	5.8241		1.7546	5.6966	3.9665	5.0369	2.4912	2.5144	3.0676
H15	3.3076	4.4584	2.1253	5.6783	1.0931	6.0040	2.1602	4.6351	4.6721	2.4864	2.4351	5.8241	6.5497	1.7546		6.9934	5.3704	6.2073	2.5197	3.0631	2.5079
H16	3.8908	3.4740	5.2293	2.1698	5.9906	1.0903	6.2828	3.7810	4.3097	5.8454	5.4355	2.4912	2.5197	5.6966	6.9934		1.7669	1.7636	7.0294	5.4764	6.8574
H17	2.5888	2.7629	3.8264	2.1554	4.3733	1.0890	4.7899	3.0996	3.7818	4.6351	4.0574	2.5144	3.0631	3.9665	5.3704	1.7669		1.7626	5.4764	4.0967	5.5025
H18	3.3368	2.8053	4.4133	2.1663	5.3529	1.0922	6.0531	2.6049	3.7943	5.1058	4.2873	3.0676	2.5079	5.0369	6.2073	1.7636	1.7626		6.8574	5.5025	6.6344
H19	3.8908	5.2293	3.4740	5.9906	2.1698	6.2828	1.0903	5.8454	5.4355	3.7810	4.3097	5.6966	6.9934	2.4912	2.5197	7.0294	5.4764	6.8574		1.7669	1.7636
H20	2.5888	3.8264	2.7629	4.3733	2.1554	4.7899	1.0890	4.6351	4.0574	3.0996	3.7818	3.9665	5.3704	2.5144	3.0631	5.4764	4.0967	5.5025	1.7669		1.7626
H21	3.3368	4.4133	2.8053	5.3529	2.1663	6.0531	1.0922	5.1058	4.2873	2.6049	3.7943	5.0369	6.2073	3.0676	2.5079	6.8574	5.5025	6.6344	1.7636	1.7626

picture of di-n-propyl ether state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	108.914	O1	C2	H8	109.885
O1	C2	H9	109.964	O1	C3	C5	108.914
O1	C3	H10	109.885	O1	C3	H11	109.964
C2	O1	C3	112.993	C2	C4	C6	112.755
C2	C4	H12	108.319	C2	C4	H13	108.235
C3	C5	C7	112.755	C3	C5	H14	108.319
C3	C5	H15	108.235	C4	C2	H8	110.182
C4	C2	H9	110.595	C4	C6	H16	111.397
C4	C6	H17	110.330	C4	C6	H18	111.009
C5	C3	H10	110.182	C5	C3	H11	110.595
C5	C7	H19	111.397	C5	C7	H20	110.330
C5	C7	H21	111.009	C6	C4	H12	110.068
C6	C4	H13	110.463	C7	C5	H14	110.068
C7	C5	H15	110.463	H8	C2	H9	107.290
H10	C3	H11	107.290	H12	C4	H13	106.793
H14	C5	H15	106.793	H16	C6	H17	108.343
H16	C6	H18	107.812	H17	C6	H18	107.822
H19	C7	H20	108.343	H19	C7	H21	107.812
H20	C7	H21	107.822

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)

Number	Element	Mulliken
1	O	-0.361
2	C	-0.030
3	C	-0.030
4	C	-0.293
5	C	-0.293
6	C	-0.341
7	C	-0.341
8	H	0.102
9	H	0.110
10	H	0.102
11	H	0.110
12	H	0.136
13	H	0.123
14	H	0.136
15	H	0.123
16	H	0.120
17	H	0.139
18	H	0.113
19	H	0.120
20	H	0.139
21	H	0.113

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	1.021	1.021
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.940	0.405	0.000
y	0.405	-44.037	0.000
z	0.000	0.000	-45.876

Traceless
	x	y	z
x	-1.983	0.405	0.000
y	0.405	2.370	0.000
z	0.000	0.000	-0.387

Polar
3z²-r²	-0.774
x²-y²	-2.902
xy	0.405
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.334	-0.514	0.000
y	-0.514	12.461	0.000
z	0.000	0.000	10.491

<r²> (average value of r²) Å²

<r²>	339.647
(<r²>)^1/2	18.430

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)

using model chemistry: B1B95/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H7OC3H7 (di-n-propyl ether)

using model chemistry: B1B95/6-311G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

All results from a given calculation for C₃H₇OC₃H₇ (di-n-propyl ether)