CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-322.511515
Energy at 298.15K	-322.520506
HF Energy	-321.739921
Nuclear repulsion energy	236.596076

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3010	28.08
2	A'	3192	2948	37.59
3	A'	3186	2943	13.13
4	A'	3172	2930	16.68
5	A'	1892	1747	190.38
6	A'	1627	1503	10.58
7	A'	1611	1488	3.55
8	A'	1597	1475	1.58
9	A'	1530	1414	9.58
10	A'	1522	1406	18.63
11	A'	1423	1314	10.26
12	A'	1243	1148	10.39
13	A'	1170	1080	80.52
14	A'	1117	1032	8.11
15	A'	1058	977	537.06
16	A'	970	896	16.24
17	A'	742	686	0.18
18	A'	429	397	1.48
19	A'	376	347	0.06
20	A'	167	154	0.64
21	A"	3256	3008	76.99
22	A"	3239	2992	0.06
23	A"	3224	2978	1.70
24	A"	1603	1481	7.90
25	A"	1402	1295	0.01
26	A"	1352	1248	0.43
27	A"	1268	1171	1.39
28	A"	953	880	1.46
29	A"	804	742	1.49
30	A"	249	230	0.02
31	A"	215	198	0.78
32	A"	108	100	2.24
33	A"	21	19	0.10

Unscaled Zero Point Vibrational Energy (zpe) 24485.2 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 22617.0 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/6-31G*

A	B	C
0.73558	0.04616	0.04451

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.980	2.127	0.000
C2	-1.509	0.679	0.000
C3	0.000	0.583	0.000
O4	0.333	-0.809	0.000
N5	1.684	-0.977	0.000
O6	1.966	-2.117	0.000
H7	-3.066	2.179	0.000
H8	-1.623	2.659	0.880
H9	-1.623	2.659	-0.880
H10	-1.892	0.155	-0.874
H11	-1.892	0.155	0.874
H12	0.426	1.054	0.883
H13	0.426	1.054	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5231	2.5110	3.7376	4.8022	5.7949	1.0870	1.0888	1.0888	2.1586	2.1586	2.7785	2.7785
C2	1.5231		1.5119	2.3675	3.5967	4.4596	2.1621	2.1704	2.1704	1.0886	1.0886	2.1600	2.1600
C3	2.5110	1.5119		1.4310	2.2955	3.3396	3.4564	2.7785	2.7785	2.1278	2.1278	1.0883	1.0883
O4	3.7376	2.3675	1.4310		1.3613	2.0921	4.5254	4.0778	4.0778	2.5780	2.5780	2.0642	2.0642
N5	4.8022	3.5967	2.2955	1.3613		1.1739	5.7028	4.9934	4.9934	3.8518	3.8518	2.5477	2.5477
O6	5.7949	4.4596	3.3396	2.0921	1.1739		6.6160	6.0386	6.0386	4.5620	4.5620	3.6344	3.6344
H7	1.0870	2.1621	3.4564	4.5254	5.7028	6.6160		1.7571	1.7571	2.4972	2.4972	3.7733	3.7733
H8	1.0888	2.1704	2.7785	4.0778	4.9934	6.0386	1.7571		1.7604	3.0691	2.5182	2.6026	3.1438
H9	1.0888	2.1704	2.7785	4.0778	4.9934	6.0386	1.7571	1.7604		2.5182	3.0691	3.1438	2.6026
H10	2.1586	1.0886	2.1278	2.5780	3.8518	4.5620	2.4972	3.0691	2.5182		1.7486	3.0450	2.4865
H11	2.1586	1.0886	2.1278	2.5780	3.8518	4.5620	2.4972	2.5182	3.0691	1.7486		2.4865	3.0450
H12	2.7785	2.1600	1.0883	2.0642	2.5477	3.6344	3.7733	2.6026	3.1438	3.0450	2.4865		1.7668
H13	2.7785	2.1600	1.0883	2.0642	2.5477	3.6344	3.7733	3.1438	2.6026	2.4865	3.0450	1.7668

picture of Propyl nitrite state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.651	C1	C2	H10	110.372
C1	C2	H11	110.372	C2	C1	H7	110.752
C2	C1	H8	111.306	C2	C1	H9	111.306
C2	C3	O4	107.091	C2	C3	H12	111.299
C2	C3	H13	111.299	C3	C2	H10	108.721
C3	C2	H11	108.721	C3	O4	N5	110.567
O4	C3	H12	109.292	O4	C3	H13	109.292
O4	N5	O6	111.002	H7	C1	H8	107.716
H7	C1	H9	107.716	H8	C1	H9	107.883
H10	C2	H11	106.863	H12	C3	H13	108.531

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-322.512425
Energy at 298.15K	-322.521696
HF Energy	-321.739749
Nuclear repulsion energy	243.904185

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3015	30.70
2	A	3260	3011	28.43
3	A	3250	3002	30.75
4	A	3220	2975	15.86
5	A	3201	2956	22.54
6	A	3176	2934	9.41
7	A	3174	2932	28.99
8	A	1895	1750	199.60
9	A	1610	1487	9.25
10	A	1608	1485	5.74
11	A	1596	1474	3.70
12	A	1586	1465	1.25
13	A	1527	1411	5.83
14	A	1507	1392	15.30
15	A	1476	1364	1.68
16	A	1389	1283	10.62
17	A	1375	1270	15.65
18	A	1274	1177	21.98
19	A	1199	1107	47.10
20	A	1171	1081	38.84
21	A	1078	996	23.26
22	A	1039	960	405.42
23	A	964	890	72.69
24	A	929	859	4.90
25	A	840	776	1.71
26	A	689	636	0.68
27	A	489	452	2.57
28	A	412	381	2.56
29	A	299	277	0.42
30	A	259	239	0.88
31	A	182	169	0.55
32	A	118	109	1.27
33	A	49	46	0.06

Unscaled Zero Point Vibrational Energy (zpe) 24551.9 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 22678.6 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/6-31G*

A	B	C
0.25751	0.06976	0.05968

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

Geometric Data calculated at CID/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.171	-0.913	0.184
C2	-1.738	0.458	-0.318
C3	-0.393	0.893	0.222
O4	0.576	-0.034	-0.280
N5	1.775	0.208	0.311
O6	2.536	-0.559	-0.145
H7	-3.148	-1.177	-0.214
H8	-2.238	-0.927	1.270
H9	-1.463	-1.679	-0.121
H10	-1.696	0.466	-1.405
H11	-2.466	1.213	-0.023
H12	-0.129	1.892	-0.117
H13	-0.372	0.871	1.309

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5227	2.5345	2.9212	4.1046	4.7316	1.0874	1.0889	1.0859	2.1570	2.1569	3.4823	2.7723
C2	1.5227		1.5123	2.3655	3.5773	4.3960	2.1619	2.1655	2.1629	1.0886	1.0900	2.1640	2.1633
C3	2.5345	1.5123		1.4318	2.2757	3.2894	3.4733	2.7955	2.8062	2.1275	2.1115	1.0871	1.0875
O4	2.9212	2.3655	1.4318		1.3586	2.0333	3.8961	3.3346	2.6247	2.5843	3.2978	2.0572	2.0595
N5	4.1046	3.5773	2.2757	1.3586		1.1723	5.1415	4.2800	3.7731	3.8808	4.3714	2.5773	2.4589
O6	4.7316	4.3960	3.2894	2.0333	1.1723		5.7179	4.9930	4.1531	4.5328	5.3078	3.6203	3.5514
H7	1.0874	2.1619	3.4733	3.8961	5.1415	5.7179		1.7589	1.7602	2.4956	2.4934	4.3059	3.7710
H8	1.0889	2.1655	2.7955	3.3346	4.2800	4.9930	1.7589		1.7608	3.0648	2.5111	3.7836	2.5917
H9	1.0859	2.1629	2.8062	2.6247	3.7731	4.1531	1.7602	1.7608		2.5107	3.0625	3.8114	3.1201
H10	2.1570	1.0886	2.1275	2.5843	3.8808	4.5328	2.4956	3.0648	2.5107		1.7499	2.4795	3.0467
H11	2.1569	1.0900	2.1115	3.2978	4.3714	5.3078	2.4934	2.5111	3.0625	1.7499		2.4350	2.5050
H12	3.4823	2.1640	1.0871	2.0572	2.5773	3.6203	4.3059	3.7836	3.8114	2.4795	2.4350		1.7698
H13	2.7723	2.1633	1.0875	2.0595	2.4589	3.5514	3.7710	2.5917	3.1201	3.0467	2.5050	1.7698

picture of Propyl nitrite state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.247	C1	C2	H10	110.273
C1	C2	H11	110.186	C2	C1	H7	110.735
C2	C1	H8	110.937	C2	C1	H9	110.913
C2	C3	O4	106.897	C2	C3	H12	111.671
C2	C3	H13	111.587	C3	C2	H10	108.669
C3	C2	H11	107.353	C3	O4	N5	109.252
O4	C3	H12	108.744	O4	C3	H13	108.905
O4	N5	O6	106.677	H7	C1	H8	107.845
H7	C1	H9	108.171	H8	C1	H9	108.121
H10	C2	H11	106.871	H12	C3	H13	108.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₃H₇ONO (Propyl nitrite)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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 C3H7ONO (Propyl nitrite)

using model chemistry: CID/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for C₃H₇ONO (Propyl nitrite)