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 B3PW91/TZVP

	hartrees
Energy at 0K	-312.284299
Energy at 298.15K	-312.299805
HF Energy	-312.284299
Nuclear repulsion energy	315.054596

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 B3PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	3004	43.68
2	A₁	3050	2941	51.46
3	A₁	3036	2928	15.60
4	A₁	2960	2855	95.30
5	A₁	1532	1477	3.46
6	A₁	1505	1452	8.76
7	A₁	1492	1439	0.08
8	A₁	1453	1402	0.00
9	A₁	1412	1361	2.46
10	A₁	1342	1294	1.79
11	A₁	1177	1135	2.09
12	A₁	1071	1033	8.24
13	A₁	1010	974	19.46
14	A₁	928	894	7.38
15	A₁	431	416	0.49
16	A₁	318	307	0.39
17	A₁	103	100	0.15
18	A₂	3108	2997	0.00
19	A₂	3083	2973	0.00
20	A₂	2983	2877	0.00
21	A₂	1496	1443	0.00
22	A₂	1317	1270	0.00
23	A₂	1267	1222	0.00
24	A₂	1176	1134	0.00
25	A₂	899	867	0.00
26	A₂	766	739	0.00
27	A₂	229	221	0.00
28	A₂	138	133	0.00
29	A₂	75	73	0.00
30	B₁	3108	2997	118.76
31	B₁	3083	2973	3.21
32	B₁	2980	2874	106.36
33	B₁	1496	1443	16.70
34	B₁	1319	1272	0.79
35	B₁	1275	1230	3.63
36	B₁	1197	1154	3.83
37	B₁	912	880	2.85
38	B₁	769	742	3.73
39	B₁	231	223	0.30
40	B₁	155	150	5.58
41	B₁	57	55	0.26
42	B₂	3115	3004	21.08
43	B₂	3049	2940	3.60
44	B₂	3036	2927	38.96
45	B₂	2949	2844	15.21
46	B₂	1514	1460	10.90
47	B₂	1502	1449	0.26
48	B₂	1490	1437	2.28
49	B₂	1411	1361	9.55
50	B₂	1408	1358	28.50
51	B₂	1328	1280	9.35
52	B₂	1161	1120	247.72
53	B₂	1129	1089	3.07
54	B₂	1057	1019	0.20
55	B₂	903	870	1.84
56	B₂	515	497	5.36
57	B₂	250	241	0.68

Unscaled Zero Point Vibrational Energy (zpe) 42435.9 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 40921.0 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 B3PW91/TZVP

A	B	C
0.45491	0.02658	0.02583

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.393
C2	0.000	1.177	-0.385
C3	0.000	-1.177	-0.385
C4	0.000	2.383	0.532
C5	0.000	-2.383	0.532
C6	0.000	3.698	-0.238
C7	0.000	-3.698	-0.238
H8	0.886	1.199	-1.040
H9	-0.886	1.199	-1.040
H10	-0.886	-1.199	-1.040
H11	0.886	-1.199	-1.040
H12	0.877	2.326	1.183
H13	-0.877	2.326	1.183
H14	-0.877	-2.326	1.183
H15	0.877	-2.326	1.183
H16	0.000	4.551	0.443
H17	-0.883	3.787	-0.878
H18	0.883	3.787	-0.878
H19	0.000	-4.551	0.443
H20	0.883	-3.787	-0.878
H21	-0.883	-3.787	-0.878

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		1.4110	1.4110	2.3872	2.3872	3.7512	3.7512	2.0679	2.0679	2.0679	2.0679	2.6082	2.6082	2.6082	2.6082	4.5516	4.0911	4.0911	4.5516	4.0911	4.0911
C2	1.4110		2.3540	1.5152	3.6764	2.5250	4.8769	1.1022	1.1022	2.6187	2.6187	2.1327	2.1327	3.9368	3.9368	3.4744	2.7991	2.7991	5.7878	5.0660	5.0660
C3	1.4110	2.3540		3.6764	1.5152	4.8769	2.5250	2.6187	2.6187	1.1022	1.1022	3.9368	3.9368	2.1327	2.1327	5.7878	5.0660	5.0660	3.4744	2.7991	2.7991
C4	2.3872	1.5152	3.6764		4.7663	1.5235	6.1294	2.1588	2.1588	4.0107	4.0107	1.0940	1.0940	4.8341	4.8341	2.1699	2.1766	2.1766	6.9350	6.3906	6.3906
C5	2.3872	3.6764	1.5152	4.7663		6.1294	1.5235	4.0107	4.0107	2.1588	2.1588	4.8341	4.8341	1.0940	1.0940	6.9350	6.3906	6.3906	2.1699	2.1766	2.1766
C6	3.7512	2.5250	4.8769	1.5235	6.1294		7.3954	2.7703	2.7703	5.0400	5.0400	2.1613	2.1613	6.2507	6.2507	1.0920	1.0937	1.0937	8.2770	7.5638	7.5638
C7	3.7512	4.8769	2.5250	6.1294	1.5235	7.3954		5.0400	5.0400	2.7703	2.7703	6.2507	6.2507	2.1613	2.1613	8.2770	7.5638	7.5638	1.0920	1.0937	1.0937
H8	2.0679	1.1022	2.6187	2.1588	4.0107	2.7703	5.0400		1.7722	2.9810	2.3970	2.4927	3.0534	4.5247	4.1670	3.7717	3.1394	2.5937	6.0038	4.9883	5.2926
H9	2.0679	1.1022	2.6187	2.1588	4.0107	2.7703	5.0400	1.7722		2.3970	2.9810	3.0534	2.4927	4.1670	4.5247	3.7717	2.5937	3.1394	6.0038	5.2926	4.9883
H10	2.0679	2.6187	1.1022	4.0107	2.1588	5.0400	2.7703	2.9810	2.3970		1.7722	4.5247	4.1670	2.4927	3.0534	6.0038	4.9883	5.2926	3.7717	3.1394	2.5937
H11	2.0679	2.6187	1.1022	4.0107	2.1588	5.0400	2.7703	2.3970	2.9810	1.7722		4.1670	4.5247	3.0534	2.4927	6.0038	5.2926	4.9883	3.7717	2.5937	3.1394
H12	2.6082	2.1327	3.9368	1.0940	4.8341	2.1613	6.2507	2.4927	3.0534	4.5247	4.1670		1.7546	4.9716	4.6517	2.5040	3.0789	2.5263	6.9722	6.4510	6.6868
H13	2.6082	2.1327	3.9368	1.0940	4.8341	2.1613	6.2507	3.0534	2.4927	4.1670	4.5247	1.7546		4.6517	4.9716	2.5040	2.5263	3.0789	6.9722	6.6868	6.4510
H14	2.6082	3.9368	2.1327	4.8341	1.0940	6.2507	2.1613	4.5247	4.1670	2.4927	3.0534	4.9716	4.6517		1.7546	6.9722	6.4510	6.6868	2.5040	3.0789	2.5263
H15	2.6082	3.9368	2.1327	4.8341	1.0940	6.2507	2.1613	4.1670	4.5247	3.0534	2.4927	4.6517	4.9716	1.7546		6.9722	6.6868	6.4510	2.5040	2.5263	3.0789
H16	4.5516	3.4744	5.7878	2.1699	6.9350	1.0920	8.2770	3.7717	3.7717	6.0038	6.0038	2.5040	2.5040	6.9722	6.9722		1.7627	1.7627	9.1026	8.4884	8.4884
H17	4.0911	2.7991	5.0660	2.1766	6.3906	1.0937	7.5638	3.1394	2.5937	4.9883	5.2926	3.0789	2.5263	6.4510	6.6868	1.7627		1.7652	8.4884	7.7773	7.5743
H18	4.0911	2.7991	5.0660	2.1766	6.3906	1.0937	7.5638	2.5937	3.1394	5.2926	4.9883	2.5263	3.0789	6.6868	6.4510	1.7627	1.7652		8.4884	7.5743	7.7773
H19	4.5516	5.7878	3.4744	6.9350	2.1699	8.2770	1.0920	6.0038	6.0038	3.7717	3.7717	6.9722	6.9722	2.5040	2.5040	9.1026	8.4884	8.4884		1.7627	1.7627
H20	4.0911	5.0660	2.7991	6.3906	2.1766	7.5638	1.0937	4.9883	5.2926	3.1394	2.5937	6.4510	6.6868	3.0789	2.5263	8.4884	7.7773	7.5743	1.7627		1.7652
H21	4.0911	5.0660	2.7991	6.3906	2.1766	7.5638	1.0937	5.2926	4.9883	2.5937	3.1394	6.6868	6.4510	2.5263	3.0789	8.4884	7.5743	7.7773	1.7627	1.7652

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	109.282	O1	C2	H8	110.129
O1	C2	H9	110.129	O1	C3	C5	109.282
O1	C3	H10	110.129	O1	C3	H11	110.129
C2	O1	C3	113.052	C2	C4	C6	112.393
C2	C4	H12	108.568	C2	C4	H13	108.568
C3	C5	C7	112.393	C3	C5	H14	108.568
C3	C5	H15	108.568	C4	C2	H8	110.132
C4	C2	H9	110.132	C4	C6	H16	111.053
C4	C6	H17	111.484	C4	C6	H18	111.484
C5	C3	H10	110.132	C5	C3	H11	110.132
C5	C7	H19	111.053	C5	C7	H20	111.484
C5	C7	H21	111.484	C6	C4	H12	110.244
C6	C4	H13	110.244	C7	C5	H14	110.244
C7	C5	H15	110.244	H8	C2	H9	107.015
H10	C3	H11	107.015	H12	C4	H13	106.635
H14	C5	H15	106.635	H16	C6	H17	107.507
H16	C6	H18	107.507	H17	C6	H18	107.604
H19	C7	H20	107.507	H19	C7	H21	107.507
H20	C7	H21	107.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.231
2	C	-0.098
3	C	-0.098
4	C	-0.179
5	C	-0.179
6	C	-0.375
7	C	-0.375
8	H	0.086
9	H	0.086
10	H	0.086
11	H	0.086
12	H	0.118
13	H	0.118
14	H	0.118
15	H	0.118
16	H	0.133
17	H	0.113
18	H	0.113
19	H	0.133
20	H	0.113
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	-0.983	0.983
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.979	0.000	0.000
y	0.000	-43.745	0.000
z	0.000	0.000	-47.515

Traceless
	x	y	z
x	-0.349	0.000	0.000
y	0.000	3.002	0.000
z	0.000	0.000	-2.653

Polar
3z²-r²	-5.306
x²-y²	-2.234
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	10.186	0.000	0.000
y	0.000	14.269	0.000
z	0.000	0.000	10.591

<r²> (average value of r²) Å²

<r²>	433.436
(<r²>)^1/2	20.819

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-312.284315
Energy at 298.15K	-312.300016
HF Energy	-312.284315
Nuclear repulsion energy	324.820093

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 B3PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3017	9.68
2	A	3107	2996	54.60
3	A	3076	2967	10.39
4	A	3040	2932	3.37
5	A	3039	2931	9.30
6	A	2988	2881	8.94
7	A	2960	2854	100.55
8	A	1526	1471	4.34
9	A	1506	1453	4.36
10	A	1492	1439	6.44
11	A	1475	1422	0.65
12	A	1447	1396	1.98
13	A	1409	1359	2.46
14	A	1378	1329	0.02
15	A	1316	1269	3.04
16	A	1271	1225	0.10
17	A	1180	1138	6.55
18	A	1145	1104	8.72
19	A	1091	1052	7.96
20	A	960	926	9.01
21	A	923	890	7.42
22	A	904	872	0.28
23	A	752	725	0.20
24	A	480	463	0.12
25	A	329	318	0.20
26	A	266	257	0.45
27	A	166	160	0.07
28	A	110	106	0.04
29	A	45	43	0.00
30	B	3128	3017	44.18
31	B	3107	2996	32.75
32	B	3076	2966	26.27
33	B	3040	2932	77.45
34	B	3039	2931	40.52
35	B	2984	2878	100.59
36	B	2949	2844	16.17
37	B	1506	1452	1.67
38	B	1505	1451	13.56
39	B	1491	1437	11.98
40	B	1475	1422	5.77
41	B	1411	1361	17.88
42	B	1395	1345	25.33
43	B	1373	1324	14.15
44	B	1307	1260	3.26
45	B	1279	1234	6.61
46	B	1180	1138	13.73
47	B	1163	1122	165.39
48	B	1111	1071	22.11
49	B	1032	995	39.61
50	B	936	902	1.07
51	B	883	851	0.39
52	B	786	758	2.32
53	B	498	480	1.67
54	B	324	312	0.46
55	B	215	207	1.74
56	B	166	160	4.72
57	B	75	72	1.52

Unscaled Zero Point Vibrational Energy (zpe) 42470.5 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 40954.3 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 B3PW91/TZVP

A	B	C
0.18231	0.03659	0.03486

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

Geometric Data calculated at B3PW91/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.103
C2	0.012	1.177	0.882
C3	-0.012	-1.177	0.882
C4	0.000	2.389	-0.030
C5	0.000	-2.389	-0.030
C6	-1.263	2.506	-0.874
C7	1.263	-2.506	-0.874
H8	-0.866	1.196	1.548
H9	0.907	1.194	1.522
H10	0.866	-1.196	1.548
H11	-0.907	-1.194	1.522
H12	0.882	2.345	-0.677
H13	0.117	3.279	0.598
H14	-0.882	-2.345	-0.677
H15	-0.117	-3.279	0.598
H16	-1.227	3.389	-1.516
H17	-1.387	1.629	-1.511
H18	-2.152	2.590	-0.243
H19	1.227	-3.389	-1.516
H20	1.387	-1.629	-1.511
H21	2.152	-2.590	-0.243

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		1.4117	1.4117	2.3923	2.3923	2.9708	2.9708	2.0663	2.0652	2.0663	2.0652	2.6238	3.3182	2.6238	3.3182	3.9509	2.6798	3.3849	3.9509	2.6798	3.3849
C2	1.4117		2.3547	1.5159	3.6805	2.5436	4.2672	1.1027	1.1013	2.6088	2.6228	2.1327	2.1234	3.9540	4.4672	3.4891	2.8083	2.8181	5.2985	3.9357	4.4759
C3	1.4117	2.3547		3.6805	1.5159	4.2672	2.5436	2.6088	2.6228	1.1027	1.1013	3.9540	4.4672	2.1327	2.1234	5.2985	3.9357	4.4759	3.4891	2.8083	2.8181
C4	2.3923	1.5159	3.6805		4.7772	1.5233	5.1244	2.1594	2.1586	4.0109	4.0085	1.0947	1.0954	4.8584	5.7034	2.1713	2.1671	2.1721	6.0904	4.5009	5.4277
C5	2.3923	3.6805	1.5159	4.7772		5.1244	1.5233	4.0109	4.0085	2.1594	2.1586	4.8584	5.7034	1.0947	1.0954	6.0904	4.5009	5.4277	2.1713	2.1671	2.1721
C6	2.9708	2.5436	4.2672	1.5233	5.1244		5.6114	2.7818	3.4887	4.9089	4.4222	2.1596	2.1599	4.8695	6.0778	1.0926	1.0911	1.0941	6.4307	4.9518	6.1661
C7	2.9708	4.2672	2.5436	5.1244	1.5233	5.6114		4.9089	4.4222	2.7818	3.4887	4.8695	6.0778	2.1596	2.1599	6.4307	4.9518	6.1661	1.0926	1.0911	1.0941
H8	2.0663	1.1027	2.6088	2.1594	4.0109	2.7818	4.9089		1.7739	2.9532	2.3903	3.0540	2.4919	4.1817	4.6357	3.7853	3.1333	2.6081	5.8982	4.7344	5.1621
H9	2.0652	1.1013	2.6228	2.1586	4.0085	3.4887	4.4222	1.7739		2.3903	2.9993	2.4822	2.4141	4.5346	4.6810	4.3132	3.8284	3.7978	5.5079	4.1714	4.3567
H10	2.0663	2.6088	1.1027	4.0109	2.1594	4.9089	2.7818	2.9532	2.3903		1.7739	4.1817	4.6357	3.0540	2.4919	5.8982	4.7344	5.1621	3.7853	3.1333	2.6081
H11	2.0652	2.6228	1.1013	4.0085	2.1586	4.4222	3.4887	2.3903	2.9993	1.7739		4.5346	4.6810	2.4822	2.4141	5.5079	4.1714	4.3567	4.3132	3.8284	3.7978
H12	2.6238	2.1327	3.9540	1.0947	4.8584	2.1596	4.8695	3.0540	2.4822	4.1817	4.5346		1.7555	5.0109	5.8524	2.4982	2.5217	3.0749	5.8053	4.0918	5.1140
H13	3.3182	2.1234	4.4672	1.0954	5.7034	2.1599	6.0778	2.4919	2.4141	4.6357	4.6810	1.7555		5.8524	6.5622	2.5067	3.0711	2.5156	7.0824	5.4907	6.2682
H14	2.6238	3.9540	2.1327	4.8584	1.0947	4.8695	2.1596	4.1817	4.5346	3.0540	2.4822	5.0109	5.8524		1.7555	5.8053	4.0918	5.1140	2.4982	2.5217	3.0749
H15	3.3182	4.4672	2.1234	5.7034	1.0954	6.0778	2.1599	4.6357	4.6810	2.4919	2.4141	5.8524	6.5622	1.7555		7.0824	5.4907	6.2682	2.5067	3.0711	2.5156
H16	3.9509	3.4891	5.2985	2.1713	6.0904	1.0926	6.4307	3.7853	4.3132	5.8982	5.5079	2.4982	2.5067	5.8053	7.0824		1.7674	1.7655	7.2081	5.6577	6.9844
H17	2.6798	2.8083	3.9357	2.1671	4.5009	1.0911	4.9518	3.1333	3.8284	4.7344	4.1714	2.5217	3.0711	4.0918	5.4907	1.7674		1.7658	5.6577	4.2788	5.6508
H18	3.3849	2.8181	4.4759	2.1721	5.4277	1.0941	6.1661	2.6081	3.7978	5.1621	4.3567	3.0749	2.5156	5.1140	6.2682	1.7655	1.7658		6.9844	5.6508	6.7344
H19	3.9509	5.2985	3.4891	6.0904	2.1713	6.4307	1.0926	5.8982	5.5079	3.7853	4.3132	5.8053	7.0824	2.4982	2.5067	7.2081	5.6577	6.9844		1.7674	1.7655
H20	2.6798	3.9357	2.8083	4.5009	2.1671	4.9518	1.0911	4.7344	4.1714	3.1333	3.8284	4.0918	5.4907	2.5217	3.0711	5.6577	4.2788	5.6508	1.7674		1.7658
H21	3.3849	4.4759	2.8181	5.4277	2.1721	6.1661	1.0941	5.1621	4.3567	2.6081	3.7978	5.1140	6.2682	3.0749	2.5156	6.9844	5.6508	6.7344	1.7655	1.7658

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	109.551	O1	C2	H8	109.923
O1	C2	H9	109.917	O1	C3	C5	109.551
O1	C3	H10	109.923	O1	C3	H11	109.917
C2	O1	C3	113.023	C2	C4	C6	113.640
C2	C4	H12	108.490	C2	C4	H13	107.726
C3	C5	C7	113.640	C3	C5	H14	108.490
C3	C5	H15	107.726	C4	C2	H8	110.105
C4	C2	H9	110.125	C4	C6	H16	111.135
C4	C6	H17	110.894	C4	C6	H18	111.106
C5	C3	H10	110.105	C5	C3	H11	110.125
C5	C7	H19	111.135	C5	C7	H20	110.894
C5	C7	H21	111.106	C6	C4	H12	110.086
C6	C4	H13	110.065	C7	C5	H14	110.086
C7	C5	H15	110.065	H8	C2	H9	107.192
H10	C3	H11	107.192	H12	C4	H13	106.562
H14	C5	H15	106.562	H16	C6	H17	108.067
H16	C6	H18	107.680	H17	C6	H18	107.811
H19	C7	H20	108.067	H19	C7	H21	107.680
H20	C7	H21	107.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	O	-0.246
2	C	-0.111
3	C	-0.111
4	C	-0.174
5	C	-0.174
6	C	-0.378
7	C	-0.378
8	H	0.092
9	H	0.103
10	H	0.092
11	H	0.103
12	H	0.115
13	H	0.108
14	H	0.115
15	H	0.108
16	H	0.125
17	H	0.139
18	H	0.104
19	H	0.125
20	H	0.139
21	H	0.104

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	1.042	1.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.002	0.401	0.000
y	0.401	-43.932	0.000
z	0.000	0.000	-45.988

Traceless
	x	y	z
x	-2.042	0.401	0.000
y	0.401	2.563	0.000
z	0.000	0.000	-0.521

Polar
3z²-r²	-1.043
x²-y²	-3.070
xy	0.401
xz	0.000
yz	0.000

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

	x	y	z
x	10.830	-0.543	0.000
y	-0.543	12.962	0.000
z	0.000	0.000	10.974

<r²> (average value of r²) Å²

<r²>	347.745
(<r²>)^1/2	18.648

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

using model chemistry: B3PW91/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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

using model chemistry: B3PW91/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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