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 B3LYP/TZVP

	hartrees
Energy at 0K	-312.405793
Energy at 298.15K	-312.421309
HF Energy	-312.405793
Nuclear repulsion energy	314.109622

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	2990	49.53
2	A₁	3039	2934	55.08
3	A₁	3027	2922	15.03
4	A₁	2955	2853	94.58
5	A₁	1538	1485	2.83
6	A₁	1513	1460	7.87
7	A₁	1499	1447	0.01
8	A₁	1458	1408	0.07
9	A₁	1420	1370	2.34
10	A₁	1351	1304	1.21
11	A₁	1173	1132	1.69
12	A₁	1056	1020	6.99
13	A₁	990	956	21.42
14	A₁	927	895	5.84
15	A₁	434	419	0.64
16	A₁	317	306	0.42
17	A₁	105	101	0.15
18	A₂	3091	2984	0.00
19	A₂	3065	2959	0.00
20	A₂	2973	2870	0.00
21	A₂	1504	1452	0.00
22	A₂	1322	1276	0.00
23	A₂	1272	1228	0.00
24	A₂	1181	1140	0.00
25	A₂	905	873	0.00
26	A₂	771	744	0.00
27	A₂	230	222	0.00
28	A₂	138	133	0.00
29	A₂	75	72	0.00
30	B₁	3091	2984	134.93
31	B₁	3066	2959	2.13
32	B₁	2971	2868	106.73
33	B₁	1504	1452	15.30
34	B₁	1324	1279	0.80
35	B₁	1279	1235	3.10
36	B₁	1201	1160	4.42
37	B₁	917	885	2.77
38	B₁	774	747	2.77
39	B₁	233	225	0.31
40	B₁	155	150	5.81
41	B₁	57	55	0.27
42	B₂	3097	2990	23.54
43	B₂	3038	2933	5.09
44	B₂	3027	2922	38.34
45	B₂	2943	2841	15.22
46	B₂	1522	1470	9.53
47	B₂	1509	1457	0.07
48	B₂	1497	1446	2.87
49	B₂	1421	1371	13.11
50	B₂	1411	1363	22.43
51	B₂	1337	1291	12.02
52	B₂	1136	1097	246.42
53	B₂	1127	1088	8.27
54	B₂	1043	1007	0.38
55	B₂	899	868	1.26
56	B₂	515	497	5.03
57	B₂	254	245	0.68

Unscaled Zero Point Vibrational Energy (zpe) 42384.3 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 40917.8 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 B3LYP/TZVP

A	B	C
0.45501	0.02636	0.02563

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.384
C2	0.000	1.186	-0.394
C3	0.000	-1.186	-0.394
C4	0.000	2.390	0.534
C5	0.000	-2.390	0.534
C6	0.000	3.715	-0.229
C7	0.000	-3.715	-0.229
H8	0.886	1.209	-1.047
H9	-0.886	1.209	-1.047
H10	-0.886	-1.209	-1.047
H11	0.886	-1.209	-1.047
H12	0.877	2.328	1.183
H13	-0.877	2.328	1.183
H14	-0.877	-2.328	1.183
H15	0.877	-2.328	1.183
H16	0.000	4.562	0.460
H17	-0.882	3.809	-0.867
H18	0.882	3.809	-0.867
H19	0.000	-4.562	0.460
H20	0.882	-3.809	-0.867
H21	-0.882	-3.809	-0.867

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		1.4179	1.4179	2.3942	2.3942	3.7649	3.7649	2.0717	2.0717	2.0717	2.0717	2.6131	2.6131	2.6131	2.6131	4.5623	4.1052	4.1052	4.5623	4.1052	4.1052
C2	1.4179		2.3718	1.5194	3.6937	2.5343	4.9034	1.1010	1.1010	2.6353	2.6353	2.1356	2.1356	3.9501	3.9501	3.4820	2.8079	2.8079	5.8106	5.0944	5.0944
C3	1.4179	2.3718		3.6937	1.5194	4.9034	2.5343	2.6353	2.6353	1.1010	1.1010	3.9501	3.9501	2.1356	2.1356	5.8106	5.0944	5.0944	3.4820	2.8079	2.8079
C4	2.3942	1.5194	3.6937		4.7790	1.5288	6.1517	2.1628	2.1628	4.0285	4.0285	1.0932	1.0932	4.8421	4.8421	2.1734	2.1808	2.1808	6.9516	6.4159	6.4159
C5	2.3942	3.6937	1.5194	4.7790		6.1517	1.5288	4.0285	4.0285	2.1628	2.1628	4.8421	4.8421	1.0932	1.0932	6.9516	6.4159	6.4159	2.1734	2.1808	2.1808
C6	3.7649	2.5343	4.9034	1.5288	6.1517		7.4295	2.7813	2.7813	5.0689	5.0689	2.1648	2.1648	6.2672	6.2672	1.0914	1.0932	1.0932	8.3050	7.6023	7.6023
C7	3.7649	4.9034	2.5343	6.1517	1.5288	7.4295		5.0689	5.0689	2.7813	2.7813	6.2672	6.2672	2.1648	2.1648	8.3050	7.6023	7.6023	1.0914	1.0932	1.0932
H8	2.0717	1.1010	2.6353	2.1628	4.0285	2.7813	5.0689		1.7721	2.9972	2.4171	2.4954	3.0554	4.5376	4.1810	3.7813	3.1501	2.6068	6.0292	5.0209	5.3233
H9	2.0717	1.1010	2.6353	2.1628	4.0285	2.7813	5.0689	1.7721		2.4171	2.9972	3.0554	2.4954	4.1810	4.5376	3.7813	2.6068	3.1501	6.0292	5.3233	5.0209
H10	2.0717	2.6353	1.1010	4.0285	2.1628	5.0689	2.7813	2.9972	2.4171		1.7721	4.5376	4.1810	2.4954	3.0554	6.0292	5.0209	5.3233	3.7813	3.1501	2.6068
H11	2.0717	2.6353	1.1010	4.0285	2.1628	5.0689	2.7813	2.4171	2.9972	1.7721		4.1810	4.5376	3.0554	2.4954	6.0292	5.3233	5.0209	3.7813	2.6068	3.1501
H12	2.6131	2.1356	3.9501	1.0932	4.8421	2.1648	6.2672	2.4954	3.0554	4.5376	4.1810		1.7541	4.9755	4.6560	2.5064	3.0812	2.5294	6.9829	6.4706	6.7055
H13	2.6131	2.1356	3.9501	1.0932	4.8421	2.1648	6.2672	3.0554	2.4954	4.1810	4.5376	1.7541		4.6560	4.9755	2.5064	2.5294	3.0812	6.9829	6.7055	6.4706
H14	2.6131	3.9501	2.1356	4.8421	1.0932	6.2672	2.1648	4.5376	4.1810	2.4954	3.0554	4.9755	4.6560		1.7541	6.9829	6.4706	6.7055	2.5064	3.0812	2.5294
H15	2.6131	3.9501	2.1356	4.8421	1.0932	6.2672	2.1648	4.1810	4.5376	3.0554	2.4954	4.6560	4.9755	1.7541		6.9829	6.7055	6.4706	2.5064	2.5294	3.0812
H16	4.5623	3.4820	5.8106	2.1734	6.9516	1.0914	8.3050	3.7813	3.7813	6.0292	6.0292	2.5064	2.5064	6.9829	6.9829		1.7622	1.7622	9.1234	8.5211	8.5211
H17	4.1052	2.8079	5.0944	2.1808	6.4159	1.0932	7.6023	3.1501	2.6068	5.0209	5.3233	3.0812	2.5294	6.4706	6.7055	1.7622		1.7649	8.5211	7.8201	7.6183
H18	4.1052	2.8079	5.0944	2.1808	6.4159	1.0932	7.6023	2.6068	3.1501	5.3233	5.0209	2.5294	3.0812	6.7055	6.4706	1.7622	1.7649		8.5211	7.6183	7.8201
H19	4.5623	5.8106	3.4820	6.9516	2.1734	8.3050	1.0914	6.0292	6.0292	3.7813	3.7813	6.9829	6.9829	2.5064	2.5064	9.1234	8.5211	8.5211		1.7622	1.7622
H20	4.1052	5.0944	2.8079	6.4159	2.1808	7.6023	1.0932	5.0209	5.3233	3.1501	2.6068	6.4706	6.7055	3.0812	2.5294	8.5211	7.8201	7.6183	1.7622		1.7649
H21	4.1052	5.0944	2.8079	6.4159	2.1808	7.6023	1.0932	5.3233	5.0209	2.6068	3.1501	6.7055	6.4706	2.5294	3.0812	8.5211	7.6183	7.8201	1.7622	1.7649

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	109.143	O1	C2	H8	110.025
O1	C2	H9	110.025	O1	C3	C5	109.143
O1	C3	H10	110.025	O1	C3	H11	110.025
C2	O1	C3	113.511	C2	C4	C6	112.480
C2	C4	H12	108.550	C2	C4	H13	108.550
C3	C5	C7	112.480	C3	C5	H14	108.550
C3	C5	H15	108.550	C4	C2	H8	110.226
C4	C2	H9	110.226	C4	C6	H16	110.985
C4	C6	H17	111.469	C4	C6	H18	111.469
C5	C3	H10	110.226	C5	C3	H11	110.226
C5	C7	H19	110.985	C5	C7	H20	111.469
C5	C7	H21	111.469	C6	C4	H12	110.188
C6	C4	H13	110.188	C7	C5	H14	110.188
C7	C5	H15	110.188	H8	C2	H9	107.180
H10	C3	H11	107.180	H12	C4	H13	106.695
H14	C5	H15	106.695	H16	C6	H17	107.537
H16	C6	H18	107.537	H17	C6	H18	107.647
H19	C7	H20	107.537	H19	C7	H21	107.537
H20	C7	H21	107.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.251
2	C	-0.076
3	C	-0.076
4	C	-0.167
5	C	-0.167
6	C	-0.361
7	C	-0.361
8	H	0.082
9	H	0.082
10	H	0.082
11	H	0.082
12	H	0.112
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.127
17	H	0.108
18	H	0.108
19	H	0.127
20	H	0.108
21	H	0.108

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	-0.996	0.996
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.603	0.000	0.000
y	0.000	-44.459	0.000
z	0.000	0.000	-48.146

Traceless
	x	y	z
x	-0.300	0.000	0.000
y	0.000	2.916	0.000
z	0.000	0.000	-2.616

Polar
3z²-r²	-5.232
x²-y²	-2.144
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	10.284	0.000	0.000
y	0.000	14.474	0.000
z	0.000	0.000	10.681

<r²> (average value of r²) Å²

<r²>	436.974
(<r²>)^1/2	20.904

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-312.405950
Energy at 298.15K	-312.421663
HF Energy	-312.405950
Nuclear repulsion energy	323.889948

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	3005	11.81
2	A	3089	2982	60.27
3	A	3059	2953	10.00
4	A	3030	2925	2.73
5	A	3028	2924	11.97
6	A	2978	2875	12.81
7	A	2954	2852	95.61
8	A	1532	1479	3.39
9	A	1513	1461	4.25
10	A	1500	1448	5.99
11	A	1483	1432	0.46
12	A	1453	1402	2.54
13	A	1415	1366	1.80
14	A	1386	1338	0.24
15	A	1319	1274	2.43
16	A	1273	1229	0.02
17	A	1181	1140	5.27
18	A	1144	1104	8.05
19	A	1077	1040	6.93
20	A	954	921	9.01
21	A	926	893	8.82
22	A	896	865	0.56
23	A	755	729	0.56
24	A	479	463	0.10
25	A	331	319	0.22
26	A	267	258	0.45
27	A	167	161	0.07
28	A	110	107	0.04
29	A	45	44	0.00
30	B	3112	3004	47.89
31	B	3089	2982	38.13
32	B	3059	2953	34.24
33	B	3030	2925	47.68
34	B	3028	2923	74.06
35	B	2976	2873	100.96
36	B	2943	2841	17.17
37	B	1513	1461	0.23
38	B	1512	1460	13.98
39	B	1498	1447	10.88
40	B	1483	1432	4.48
41	B	1419	1370	16.51
42	B	1398	1350	25.64
43	B	1383	1335	15.71
44	B	1311	1265	2.28
45	B	1282	1238	6.18
46	B	1182	1141	3.00
47	B	1144	1104	143.75
48	B	1105	1067	54.10
49	B	1026	990	44.14
50	B	940	907	0.94
51	B	872	842	0.21
52	B	791	764	1.52
53	B	500	483	1.65
54	B	326	314	0.38
55	B	217	209	1.63
56	B	166	160	4.90
57	B	76	73	1.60

Unscaled Zero Point Vibrational Energy (zpe) 42416.9 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 40949.3 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 B3LYP/TZVP

A	B	C
0.18022	0.03643	0.03464

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.112
C2	0.009	1.186	0.890
C3	-0.009	-1.186	0.890
C4	0.000	2.396	-0.031
C5	0.000	-2.396	-0.031
C6	-1.263	2.509	-0.884
C7	1.263	-2.509	-0.884
H8	-0.871	1.206	1.552
H9	0.902	1.205	1.532
H10	0.871	-1.206	1.552
H11	-0.902	-1.205	1.532
H12	0.884	2.349	-0.673
H13	0.112	3.290	0.592
H14	-0.884	-2.349	-0.673
H15	-0.112	-3.290	0.592
H16	-1.224	3.391	-1.527
H17	-1.382	1.631	-1.520
H18	-2.155	2.593	-0.257
H19	1.224	-3.391	-1.527
H20	1.382	-1.631	-1.520
H21	2.155	-2.593	-0.257

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		1.4187	1.4187	2.4002	2.4002	2.9803	2.9803	2.0703	2.0692	2.0703	2.0692	2.6301	3.3263	2.6301	3.3263	3.9604	2.6900	3.3917	3.9604	2.6900	3.3917
C2	1.4187		2.3728	1.5202	3.6987	2.5526	4.2866	1.1015	1.1000	2.6277	2.6382	2.1360	2.1268	3.9677	4.4876	3.4964	2.8184	2.8246	5.3171	3.9539	4.4950
C3	1.4187	2.3728		3.6987	1.5202	4.2866	2.5526	2.6277	2.6382	1.1015	1.1000	3.9677	4.4876	2.1360	2.1268	5.3171	3.9539	4.4950	3.4964	2.8184	2.8246
C4	2.4002	1.5202	3.6987		4.7918	1.5286	5.1361	2.1633	2.1620	4.0295	4.0276	1.0939	1.0949	4.8694	5.7206	2.1745	2.1714	2.1759	6.1012	4.5105	5.4390
C5	2.4002	3.6987	1.5202	4.7918		5.1361	1.5286	4.0295	4.0276	2.1633	2.1620	4.8694	5.7206	1.0939	1.0949	6.1012	4.5105	5.4390	2.1745	2.1714	2.1759
C6	2.9803	2.5526	4.2866	1.5286	5.1361		5.6173	2.7905	3.4966	4.9284	4.4453	2.1631	2.1631	4.8772	6.0930	1.0921	1.0904	1.0937	6.4345	4.9535	6.1726
C7	2.9803	4.2866	2.5526	5.1361	1.5286	5.6173		4.9284	4.4453	2.7905	3.4966	4.8772	6.0930	2.1631	2.1631	6.4345	4.9535	6.1726	1.0921	1.0904	1.0937
H8	2.0703	1.1015	2.6277	2.1633	4.0295	2.7905	4.9284		1.7736	2.9755	2.4111	3.0562	2.4961	4.1942	4.6593	3.7921	3.1433	2.6165	5.9163	4.7503	5.1830
H9	2.0692	1.1000	2.6382	2.1620	4.0276	3.4966	4.4453	1.7736		2.4111	3.0105	2.4846	2.4196	4.5482	4.7025	4.3196	3.8362	3.8047	5.5302	4.1939	4.3813
H10	2.0703	2.6277	1.1015	4.0295	2.1633	4.9284	2.7905	2.9755	2.4111		1.7736	4.1942	4.6593	3.0562	2.4961	5.9163	4.7503	5.1830	3.7921	3.1433	2.6165
H11	2.0692	2.6382	1.1000	4.0276	2.1620	4.4453	3.4966	2.4111	3.0105	1.7736		4.5482	4.7025	2.4846	2.4196	5.5302	4.1939	4.3813	4.3196	3.8362	3.8047
H12	2.6301	2.1360	3.9677	1.0939	4.8694	2.1631	4.8772	3.0562	2.4846	4.1942	4.5482		1.7554	5.0200	5.8642	2.5018	2.5237	3.0770	5.8131	4.0996	5.1198
H13	3.3263	2.1268	4.4876	1.0949	5.7206	2.1631	6.0930	2.4961	2.4196	4.6593	4.7025	1.7554		5.8642	6.5831	2.5072	3.0732	2.5191	7.0962	5.5034	6.2849
H14	2.6301	3.9677	2.1360	4.8694	1.0939	4.8772	2.1631	4.1942	4.5482	3.0562	2.4846	5.0200	5.8642		1.7554	5.8131	4.0996	5.1198	2.5018	2.5237	3.0770
H15	3.3263	4.4876	2.1268	5.7206	1.0949	6.0930	2.1631	4.6593	4.7025	2.4961	2.4196	5.8642	6.5831	1.7554		7.0962	5.5034	6.2849	2.5072	3.0732	2.5191
H16	3.9604	3.4964	5.3171	2.1745	6.1012	1.0921	6.4345	3.7921	4.3196	5.9163	5.5302	2.5018	2.5072	5.8131	7.0962		1.7670	1.7650	7.2101	5.6579	6.9882
H17	2.6900	2.8184	3.9539	2.1714	4.5105	1.0904	4.9535	3.1433	3.8362	4.7503	4.1939	2.5237	3.0732	4.0996	5.5034	1.7670		1.7654	5.6579	4.2758	5.6522
H18	3.3917	2.8246	4.4950	2.1759	5.4390	1.0937	6.1726	2.6165	3.8047	5.1830	4.3813	3.0770	2.5191	5.1198	6.2849	1.7650	1.7654		6.9882	5.6522	6.7430
H19	3.9604	5.3171	3.4964	6.1012	2.1745	6.4345	1.0921	5.9163	5.5302	3.7921	4.3196	5.8131	7.0962	2.5018	2.5072	7.2101	5.6579	6.9882		1.7670	1.7650
H20	2.6900	3.9539	2.8184	4.5105	2.1714	4.9535	1.0904	4.7503	4.1939	3.1433	3.8362	4.0996	5.5034	2.5237	3.0732	5.6579	4.2758	5.6522	1.7670		1.7654
H21	3.3917	4.4950	2.8246	5.4390	2.1759	6.1726	1.0937	5.1830	4.3813	2.6165	3.8047	5.1198	6.2849	3.0770	2.5191	6.9882	5.6522	6.7430	1.7650	1.7654

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	109.462	O1	C2	H8	109.831
O1	C2	H9	109.827	O1	C3	C5	109.462
O1	C3	H10	109.831	O1	C3	H11	109.827
C2	O1	C3	113.495	C2	C4	C6	113.698
C2	C4	H12	108.492	C2	C4	H13	107.729
C3	C5	C7	113.698	C3	C5	H14	108.492
C3	C5	H15	107.729	C4	C2	H8	110.188
C4	C2	H9	110.167	C4	C6	H16	111.050
C4	C6	H17	110.903	C4	C6	H18	111.069
C5	C3	H10	110.188	C5	C3	H11	110.167
C5	C7	H19	111.050	C5	C7	H20	110.903
C5	C7	H21	111.069	C6	C4	H12	110.031
C6	C4	H13	109.981	C7	C5	H14	110.031
C7	C5	H15	109.981	H8	C2	H9	107.341
H10	C3	H11	107.341	H12	C4	H13	106.642
H14	C5	H15	106.642	H16	C6	H17	108.112
H16	C6	H18	107.702	H17	C6	H18	107.864
H19	C7	H20	108.112	H19	C7	H21	107.702
H20	C7	H21	107.864

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.265
2	C	-0.091
3	C	-0.091
4	C	-0.163
5	C	-0.163
6	C	-0.359
7	C	-0.359
8	H	0.088
9	H	0.098
10	H	0.088
11	H	0.098
12	H	0.110
13	H	0.101
14	H	0.110
15	H	0.101
16	H	0.119
17	H	0.132
18	H	0.098
19	H	0.119
20	H	0.132
21	H	0.098

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	1.067	1.067
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.668	0.413	0.000
y	0.413	-44.583	0.000
z	0.000	0.000	-46.604

Traceless
	x	y	z
x	-2.075	0.413	0.000
y	0.413	2.553	0.000
z	0.000	0.000	-0.478

Polar
3z²-r²	-0.957
x²-y²	-3.085
xy	0.413
xz	0.000
yz	0.000

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

	x	y	z
x	10.933	-0.553	0.000
y	-0.553	13.127	0.000
z	0.000	0.000	11.093

<r²> (average value of r²) Å²

<r²>	349.988
(<r²>)^1/2	18.708

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

using model chemistry: B3LYP/TZVP

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: B3LYP/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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