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 CID/3-21G

	hartrees
Energy at 0K	-309.103044
Energy at 298.15K	-309.118800
HF Energy	-308.500641
Nuclear repulsion energy	312.083596

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3206	2987	45.48
2	A₁	3167	2951	22.76
3	A₁	3136	2921	17.83
4	A₁	3093	2881	58.22
5	A₁	1665	1551	0.15
6	A₁	1632	1520	8.98
7	A₁	1621	1510	2.24
8	A₁	1541	1436	0.39
9	A₁	1524	1420	4.38
10	A₁	1432	1334	0.20
11	A₁	1225	1141	0.06
12	A₁	1074	1001	1.86
13	A₁	998	930	17.11
14	A₁	961	895	6.01
15	A₁	443	412	1.08
16	A₁	325	303	0.10
17	A₁	103	96	0.25
18	A₂	3217	2997	0.00
19	A₂	3187	2969	0.00
20	A₂	3115	2902	0.00
21	A₂	1630	1519	0.00
22	A₂	1410	1314	0.00
23	A₂	1351	1259	0.00
24	A₂	1247	1161	0.00
25	A₂	972	906	0.00
26	A₂	820	764	0.00
27	A₂	249	232	0.00
28	A₂	139	129	0.00
29	A₂	79	74	0.00
30	B₁	3217	2997	100.31
31	B₁	3187	2969	9.88
32	B₁	3118	2904	90.04
33	B₁	1630	1519	16.39
34	B₁	1411	1315	0.04
35	B₁	1353	1261	1.48
36	B₁	1271	1184	4.89
37	B₁	985	918	4.05
38	B₁	821	765	4.90
39	B₁	249	232	0.15
40	B₁	165	154	8.51
41	B₁	51	47	0.60
42	B₂	3206	2987	16.68
43	B₂	3166	2950	3.66
44	B₂	3135	2920	31.33
45	B₂	3085	2874	5.76
46	B₂	1650	1537	9.87
47	B₂	1631	1520	1.30
48	B₂	1620	1509	2.23
49	B₂	1530	1426	13.58
50	B₂	1479	1378	43.00
51	B₂	1415	1319	17.64
52	B₂	1190	1109	92.58
53	B₂	1184	1103	86.84
54	B₂	1058	986	0.04
55	B₂	928	864	4.12
56	B₂	519	484	7.77
57	B₂	257	240	2.14

Unscaled Zero Point Vibrational Energy (zpe) 44536.9 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 41490.6 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 CID/3-21G

A	B	C
0.44854	0.02606	0.02532

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

Geometric Data calculated at CID/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.354
C2	0.000	1.213	-0.438
C3	0.000	-1.213	-0.438
C4	0.000	2.386	0.544
C5	0.000	-2.386	0.544
C6	0.000	3.744	-0.189
C7	0.000	-3.744	-0.189
H8	0.886	1.255	-1.082
H9	-0.886	1.255	-1.082
H10	-0.886	-1.255	-1.082
H11	0.886	-1.255	-1.082
H12	0.880	2.295	1.181
H13	-0.880	2.295	1.181
H14	-0.880	-2.295	1.181
H15	0.880	-2.295	1.181
H16	0.000	4.569	0.524
H17	-0.885	3.840	-0.821
H18	0.885	3.840	-0.821
H19	0.000	-4.569	0.524
H20	0.885	-3.840	-0.821
H21	-0.885	-3.840	-0.821

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		1.4489	1.4489	2.3939	2.3939	3.7832	3.7832	2.1026	2.1026	2.1026	2.1026	2.5931	2.5931	2.5931	2.5931	4.5719	4.1124	4.1124	4.5719	4.1124	4.1124
C2	1.4489		2.4260	1.5303	3.7310	2.5433	4.9633	1.0954	1.0954	2.7000	2.7000	2.1369	2.1369	3.9625	3.9625	3.4910	2.7986	2.7986	5.8613	5.1445	5.1445
C3	1.4489	2.4260		3.7310	1.5303	4.9633	2.5433	2.7000	2.7000	1.0954	1.0954	3.9625	3.9625	2.1369	2.1369	5.8613	5.1445	5.1445	3.4910	2.7986	2.7986
C4	2.3939	1.5303	3.7310		4.7727	1.5428	6.1740	2.1696	2.1696	4.0850	4.0850	1.0898	1.0898	4.8056	4.8056	2.1825	2.1816	2.1816	6.9551	6.4357	6.4357
C5	2.3939	3.7310	1.5303	4.7727		6.1740	1.5428	4.0850	4.0850	2.1696	2.1696	4.8056	4.8056	1.0898	1.0898	6.9551	6.4357	6.4357	2.1825	2.1816	2.1816
C6	3.7832	2.5433	4.9633	1.5428	6.1740		7.4881	2.7887	2.7887	5.1550	5.1550	2.1793	2.1793	6.2545	6.2545	1.0900	1.0914	1.0914	8.3432	7.6620	7.6620
C7	3.7832	4.9633	2.5433	6.1740	1.5428	7.4881		5.1550	5.1550	2.7887	2.7887	6.2545	6.2545	2.1793	2.1793	8.3432	7.6620	7.6620	1.0900	1.0914	1.0914
H8	2.1026	1.0954	2.7000	2.1696	4.0850	2.7887	5.1550		1.7713	3.0723	2.5103	2.4902	3.0523	4.5649	4.2098	3.7872	3.1441	2.5985	6.1057	5.1023	5.4006
H9	2.1026	1.0954	2.7000	2.1696	4.0850	2.7887	5.1550	1.7713		2.5103	3.0723	3.0523	2.4902	4.2098	4.5649	3.7872	2.5985	3.1441	6.1057	5.4006	5.1023
H10	2.1026	2.7000	1.0954	4.0850	2.1696	5.1550	2.7887	3.0723	2.5103		1.7713	4.5649	4.2098	2.4902	3.0523	6.1057	5.1023	5.4006	3.7872	3.1441	2.5985
H11	2.1026	2.7000	1.0954	4.0850	2.1696	5.1550	2.7887	2.5103	3.0723	1.7713		4.2098	4.5649	3.0523	2.4902	6.1057	5.4006	5.1023	3.7872	2.5985	3.1441
H12	2.5931	2.1369	3.9625	1.0898	4.8056	2.1793	6.2545	2.4902	3.0523	4.5649	4.2098		1.7590	4.9154	4.5898	2.5249	3.0833	2.5289	6.9509	6.4537	6.6904
H13	2.5931	2.1369	3.9625	1.0898	4.8056	2.1793	6.2545	3.0523	2.4902	4.2098	4.5649	1.7590		4.5898	4.9154	2.5249	2.5289	3.0833	6.9509	6.6904	6.4537
H14	2.5931	3.9625	2.1369	4.8056	1.0898	6.2545	2.1793	4.5649	4.2098	2.4902	3.0523	4.9154	4.5898		1.7590	6.9509	6.4537	6.6904	2.5249	3.0833	2.5289
H15	2.5931	3.9625	2.1369	4.8056	1.0898	6.2545	2.1793	4.2098	4.5649	3.0523	2.4902	4.5898	4.9154	1.7590		6.9509	6.6904	6.4537	2.5249	2.5289	3.0833
H16	4.5719	3.4910	5.8613	2.1825	6.9551	1.0900	8.3432	3.7872	3.7872	6.1057	6.1057	2.5249	2.5249	6.9509	6.9509		1.7666	1.7666	9.1374	8.5618	8.5618
H17	4.1124	2.7986	5.1445	2.1816	6.4357	1.0914	7.6620	3.1441	2.5985	5.1023	5.4006	3.0833	2.5289	6.4537	6.6904	1.7666		1.7690	8.5618	7.8821	7.6810
H18	4.1124	2.7986	5.1445	2.1816	6.4357	1.0914	7.6620	2.5985	3.1441	5.4006	5.1023	2.5289	3.0833	6.6904	6.4537	1.7666	1.7690		8.5618	7.6810	7.8821
H19	4.5719	5.8613	3.4910	6.9551	2.1825	8.3432	1.0900	6.1057	6.1057	3.7872	3.7872	6.9509	6.9509	2.5249	2.5249	9.1374	8.5618	8.5618		1.7666	1.7666
H20	4.1124	5.1445	2.7986	6.4357	2.1816	7.6620	1.0914	5.1023	5.4006	3.1441	2.5985	6.4537	6.6904	3.0833	2.5289	8.5618	7.8821	7.6810	1.7666		1.7690
H21	4.1124	5.1445	2.7986	6.4357	2.1816	7.6620	1.0914	5.4006	5.1023	2.5985	3.1441	6.6904	6.4537	2.5289	3.0833	8.5618	7.6810	7.8821	1.7666	1.7690

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	106.906	O1	C2	H8	110.695
O1	C2	H9	110.695	O1	C3	C5	106.906
O1	C3	H10	110.695	O1	C3	H11	110.695
C2	O1	C3	113.690	C2	C4	C6	111.709
C2	C4	H12	108.114	C2	C4	H13	108.114
C3	C5	C7	111.709	C3	C5	H14	108.114
C3	C5	H15	108.114	C4	C2	H8	110.336
C4	C2	H9	110.336	C4	C6	H16	110.813
C4	C6	H17	110.658	C4	C6	H18	110.658
C5	C3	H10	110.336	C5	C3	H11	110.336
C5	C7	H19	110.813	C5	C7	H20	110.658
C5	C7	H21	110.658	C6	C4	H12	110.571
C6	C4	H13	110.571	C7	C5	H14	110.571
C7	C5	H15	110.571	H8	C2	H9	107.893
H10	C3	H11	107.893	H12	C4	H13	107.620
H14	C5	H15	107.620	H16	C6	H17	108.168
H16	C6	H18	108.168	H17	C6	H18	108.279
H19	C7	H20	108.168	H19	C7	H21	108.168
H20	C7	H21	108.279

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-309.105746
Energy at 298.15K	-309.121806
HF Energy	-308.502764
Nuclear repulsion energy	324.999238

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3022	4.25
2	A	3205	2986	57.18
3	A	3189	2971	1.35
4	A	3155	2939	5.18
5	A	3141	2926	4.62
6	A	3123	2910	1.03
7	A	3097	2886	68.78
8	A	1661	1548	0.93
9	A	1641	1529	5.80
10	A	1623	1512	8.44
11	A	1605	1496	0.61
12	A	1538	1433	4.87
13	A	1511	1408	2.64
14	A	1474	1373	0.00
15	A	1402	1306	0.73
16	A	1341	1249	0.10
17	A	1249	1163	2.18
18	A	1203	1121	8.37
19	A	1097	1022	2.48
20	A	1005	937	0.49
21	A	974	907	13.05
22	A	916	853	0.57
23	A	796	742	1.28
24	A	497	463	0.14
25	A	358	334	0.99
26	A	282	263	0.95
27	A	171	159	0.08
28	A	124	116	0.01
29	A	51	47	0.00
30	B	3244	3022	33.14
31	B	3206	2986	34.50
32	B	3189	2971	24.35
33	B	3154	2938	56.54
34	B	3140	2925	54.19
35	B	3126	2912	73.16
36	B	3090	2879	3.40
37	B	1645	1532	8.17
38	B	1640	1528	7.04
39	B	1623	1512	4.59
40	B	1606	1496	6.02
41	B	1519	1415	17.64
42	B	1474	1373	4.70
43	B	1466	1366	53.15
44	B	1393	1297	0.02
45	B	1343	1251	4.69
46	B	1253	1168	4.40
47	B	1205	1122	49.05
48	B	1158	1079	115.94
49	B	1063	991	22.37
50	B	1004	936	0.50
51	B	895	834	0.56
52	B	840	783	5.85
53	B	517	481	1.63
54	B	335	312	1.74
55	B	251	234	6.17
56	B	184	172	6.42
57	B	70	65	2.28

Unscaled Zero Point Vibrational Energy (zpe) 44651.1 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 41597.0 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 CID/3-21G

A	B	C
0.16819	0.03849	0.03638

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

Geometric Data calculated at CID/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	0.147
C2	0.034	1.216	0.938
C3	-0.034	-1.216	0.938
C4	0.000	2.382	-0.055
C5	0.000	-2.382	-0.055
C6	-1.281	2.336	-0.913
C7	1.281	-2.336	-0.913
H8	-0.832	1.262	1.606
H9	0.941	1.248	1.550
H10	0.832	-1.262	1.606
H11	-0.941	-1.248	1.550
H12	0.877	2.302	-0.698
H13	0.064	3.323	0.493
H14	-0.877	-2.302	-0.698
H15	-0.064	-3.323	0.493
H16	-1.275	3.119	-1.672
H17	-1.344	1.364	-1.397
H18	-2.164	2.470	-0.286
H19	1.275	-3.119	-1.672
H20	1.344	-1.364	-1.397
H21	2.164	-2.470	-0.286

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		1.4507	1.4507	2.3902	2.3902	2.8672	2.8672	2.1005	2.1000	2.1005	2.1000	2.6045	3.3416	2.6045	3.3416	3.8289	2.4602	3.3127	3.8289	2.4602	3.3127
C2	1.4507		2.4331	1.5316	3.7324	2.5316	4.1946	1.0952	1.0945	2.6876	2.7197	2.1367	2.1535	3.9854	4.5618	3.4847	2.7153	2.8112	5.2095	3.7181	4.4299
C3	1.4507	2.4331		3.7324	1.5316	4.1946	2.5316	2.6876	2.7197	1.0952	1.0945	3.9854	4.5618	2.1367	2.1535	5.2095	3.7181	4.4299	3.4847	2.7153	2.8112
C4	2.3902	1.5316	3.7324		4.7631	1.5423	4.9627	2.1695	2.1792	4.0899	4.0787	1.0902	1.0916	4.8082	5.7313	2.1866	2.1543	2.1780	5.8728	4.1996	5.3177
C5	2.3902	3.7324	1.5316	4.7631		4.9627	1.5423	4.0899	4.0787	2.1695	2.1792	4.8082	5.7313	1.0902	1.0916	5.8728	4.1996	5.3177	2.1866	2.1543	2.1780
C6	2.8672	2.5316	4.1946	1.5423	4.9627		5.3275	2.7751	3.4912	4.8737	4.3619	2.1688	2.1821	4.6602	5.9566	1.0902	1.0871	1.0917	6.0708	4.5618	5.9463
C7	2.8672	4.1946	2.5316	4.9627	1.5423	5.3275		4.8737	4.3619	2.7751	3.4912	4.6602	5.9566	2.1688	2.1821	6.0708	4.5618	5.9463	1.0902	1.0871	1.0917
H8	2.1005	1.0952	2.6876	2.1695	4.0899	2.7751	4.8737		1.7739	3.0231	2.5126	3.0516	2.5077	4.2440	4.7801	3.7931	3.0482	2.6103	5.8628	4.5442	5.1465
H9	2.1000	1.0945	2.7197	2.1792	4.0787	3.4912	4.3619	1.7739		2.5126	3.1254	2.4841	2.4885	4.5783	4.7977	4.3348	3.7310	3.8087	5.4369	3.9589	4.3236
H10	2.1005	2.6876	1.0952	4.0899	2.1695	4.8737	2.7751	3.0231	2.5126		1.7739	4.2440	4.7801	3.0516	2.5077	5.8628	4.5442	5.1465	3.7931	3.0482	2.6103
H11	2.1000	2.7197	1.0945	4.0787	2.1792	4.3619	3.4912	2.5126	3.1254	1.7739		4.5783	4.7977	2.4841	2.4885	5.4369	3.9589	4.3236	4.3348	3.7310	3.8087
H12	2.6045	2.1367	3.9854	1.0902	4.8082	2.1688	4.6602	3.0516	2.4841	4.2440	4.5783		1.7674	4.9270	5.8263	2.4991	2.5100	3.0735	5.5218	3.7614	4.9602
H13	3.3416	2.1535	4.5618	1.0916	5.7313	2.1821	5.9566	2.5077	2.4885	4.7801	4.7977	1.7674		5.8263	6.6472	2.5538	3.0647	2.5092	6.9029	5.2138	6.2116
H14	2.6045	3.9854	2.1367	4.8082	1.0902	4.6602	2.1688	4.2440	4.5783	3.0516	2.4841	4.9270	5.8263		1.7674	5.5218	3.7614	4.9602	2.4991	2.5100	3.0735
H15	3.3416	4.5618	2.1535	5.7313	1.0916	5.9566	2.1821	4.7801	4.7977	2.5077	2.4885	5.8263	6.6472	1.7674		6.9029	5.2138	6.2116	2.5538	3.0647	2.5092
H16	3.8289	3.4847	5.2095	2.1866	5.8728	1.0902	6.0708	3.7931	4.3348	5.8628	5.4369	2.4991	2.5538	5.5218	6.9029		1.7772	1.7697	6.7382	5.1988	6.7070
H17	2.4602	2.7153	3.7181	2.1543	4.1996	1.0871	4.5618	3.0482	3.7310	4.5442	3.9589	2.5100	3.0647	3.7614	5.2138	1.7772		1.7697	5.1988	3.8296	5.3144
H18	3.3127	2.8112	4.4299	2.1780	5.3177	1.0917	5.9463	2.6103	3.8087	5.1465	4.3236	3.0735	2.5092	4.9602	6.2116	1.7697	1.7697		6.7070	5.3144	6.5684
H19	3.8289	5.2095	3.4847	5.8728	2.1866	6.0708	1.0902	5.8628	5.4369	3.7931	4.3348	5.5218	6.9029	2.4991	2.5538	6.7382	5.1988	6.7070		1.7772	1.7697
H20	2.4602	3.7181	2.7153	4.1996	2.1543	4.5618	1.0871	4.5442	3.9589	3.0482	3.7310	3.7614	5.2138	2.5100	3.0647	5.1988	3.8296	5.3144	1.7772		1.7697
H21	3.3127	4.4299	2.8112	5.3177	2.1780	5.9463	1.0917	5.1465	4.3236	2.6103	3.8087	4.9602	6.2116	3.0735	2.5092	6.7070	5.3144	6.5684	1.7697	1.7697

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	106.504	O1	C2	H8	110.409
O1	C2	H9	110.410	O1	C3	C5	106.504
O1	C3	H10	110.409	O1	C3	H11	110.410
C2	O1	C3	113.982	C2	C4	C6	110.892
C2	C4	H12	107.984	C2	C4	H13	109.201
C3	C5	C7	110.892	C3	C5	H14	107.984
C3	C5	H15	109.201	C4	C2	H8	110.255
C4	C2	H9	111.061	C4	C6	H16	111.163
C4	C6	H17	108.800	C4	C6	H18	110.391
C5	C3	H10	110.255	C5	C3	H11	111.061
C5	C7	H19	111.163	C5	C7	H20	108.800
C5	C7	H21	110.391	C6	C4	H12	109.758
C6	C4	H13	110.719	C7	C5	H14	109.758
C7	C5	H15	110.719	H8	C2	H9	108.215
H10	C3	H11	108.215	H12	C4	H13	108.207
H14	C5	H15	108.207	H16	C6	H17	109.417
H16	C6	H18	108.400	H17	C6	H18	108.628
H19	C7	H20	109.417	H19	C7	H21	108.400
H20	C7	H21	108.628

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

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