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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-323.769604
Energy at 298.15K
HF Energy	-323.769604
Nuclear repulsion energy	233.981255

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	2997	27.89
2	A'	3039	2941	49.91
3	A'	3029	2931	19.04
4	A'	3027	2929	4.32
5	A'	1735	1679	257.24
6	A'	1520	1471	13.07
7	A'	1506	1457	1.42
8	A'	1495	1446	2.81
9	A'	1422	1376	8.83
10	A'	1409	1363	10.51
11	A'	1338	1294	10.76
12	A'	1156	1118	4.87
13	A'	1056	1022	20.73
14	A'	1033	999	6.36
15	A'	926	896	73.61
16	A'	811	785	471.45
17	A'	658	636	75.35
18	A'	385	373	0.34
19	A'	349	338	3.04
20	A'	155	150	0.44
21	A"	3094	2994	68.46
22	A"	3077	2977	0.39
23	A"	3057	2958	0.68
24	A"	1504	1455	7.06
25	A"	1323	1280	0.03
26	A"	1268	1227	0.37
27	A"	1183	1144	0.79
28	A"	899	870	0.88
29	A"	762	737	2.10
30	A"	235	227	0.02
31	A"	210	203	0.89
32	A"	96	93	1.49
33	A"	47i	45i	0.06

Unscaled Zero Point Vibrational Energy (zpe) 22902.9 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 22158.5 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/aug-cc-pVTZ

A	B	C
0.72674	0.04495	0.04335

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.945	2.198	0.000
C2	-1.512	0.732	0.000
C3	0.000	0.590	0.000
O4	0.318	-0.818	0.000
N5	1.671	-1.049	0.000
O6	1.955	-2.189	0.000
H7	-3.031	2.280	0.000
H8	-1.574	2.723	0.882
H9	-1.574	2.723	-0.882
H10	-1.914	0.221	-0.876
H11	-1.914	0.221	0.876
H12	0.438	1.054	0.885
H13	0.438	1.054	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5289	2.5240	3.7706	4.8598	5.8702	1.0894	1.0912	1.0912	2.1632	2.1632	2.7874	2.7874
C2	1.5289		1.5185	2.3978	3.6469	4.5334	2.1689	2.1785	2.1785	1.0913	1.0913	2.1651	2.1651
C3	2.5240	1.5185		1.4431	2.3401	3.3976	3.4707	2.7940	2.7940	2.1371	2.1371	1.0914	1.0914
O4	3.7706	2.3978	1.4431		1.3727	2.1356	4.5619	4.1103	4.1103	2.6127	2.6127	2.0745	2.0745
N5	4.8598	3.6469	2.3401	1.3727		1.1752	5.7610	5.0530	5.0530	3.9024	3.9024	2.5937	2.5937
O6	5.8702	4.5334	3.3976	2.1356	1.1752		6.6958	6.1123	6.1123	4.6414	4.6414	3.6886	3.6886
H7	1.0894	2.1689	3.4707	4.5619	5.7610	6.6958		1.7603	1.7603	2.5012	2.5012	3.7841	3.7841
H8	1.0912	2.1785	2.7940	4.1103	5.0530	6.1123	1.7603		1.7634	3.0771	2.5255	2.6137	3.1550
H9	1.0912	2.1785	2.7940	4.1103	5.0530	6.1123	1.7603	1.7634		2.5255	3.0771	3.1550	2.6137
H10	2.1632	1.0913	2.1371	2.6127	3.9024	4.6414	2.5012	3.0771	2.5255		1.7526	3.0541	2.4947
H11	2.1632	1.0913	2.1371	2.6127	3.9024	4.6414	2.5012	2.5255	3.0771	1.7526		2.4947	3.0541
H12	2.7874	2.1651	1.0914	2.0745	2.5937	3.6886	3.7841	2.6137	3.1550	3.0541	2.4947		1.7709
H13	2.7874	2.1651	1.0914	2.0745	2.5937	3.6886	3.7841	3.1550	2.6137	2.4947	3.0541	1.7709

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	111.842	C1	C2	H10	110.179
C1	C2	H11	110.179	C2	C1	H7	110.744
C2	C1	H8	111.403	C2	C1	H9	111.403
C2	C3	O4	108.092	C2	C3	H12	111.051
C2	C3	H13	111.051	C3	C2	H10	108.836
C3	C2	H11	108.836	C3	O4	N5	112.395
O4	C3	H12	109.082	O4	C3	H13	109.082
O4	N5	O6	113.675	H7	C1	H8	107.658
H7	C1	H9	107.658	H8	C1	H9	107.799
H10	C2	H11	106.825	H12	C3	H13	108.446

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-323.770511
Energy at 298.15K	-323.779478
HF Energy	-323.770511
Nuclear repulsion energy	240.454459

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	2998	28.26
2	A	3091	2991	39.90
3	A	3084	2984	18.55
4	A	3055	2956	17.43
5	A	3036	2937	26.49
6	A	3030	2931	20.66
7	A	3023	2925	15.23
8	A	1739	1682	270.13
9	A	1508	1459	7.16
10	A	1502	1453	7.91
11	A	1491	1443	3.38
12	A	1481	1432	2.05
13	A	1420	1374	6.18
14	A	1396	1351	11.78
15	A	1386	1341	1.45
16	A	1307	1264	2.51
17	A	1288	1246	9.98
18	A	1185	1146	8.37
19	A	1115	1079	4.85
20	A	1070	1035	17.52
21	A	999	967	9.48
22	A	932	901	49.80
23	A	868	839	4.45
24	A	811	785	253.01
25	A	769	744	174.71
26	A	601	581	59.12
27	A	447	432	13.42
28	A	375	363	2.20
29	A	283	274	1.39
30	A	234	227	0.61
31	A	182	176	0.38
32	A	110	106	0.97
33	A	50	48	0.06

Unscaled Zero Point Vibrational Energy (zpe) 22982.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 22235.3 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/aug-cc-pVTZ

A	B	C
0.26059	0.06570	0.05699

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.856	1.143	0.064
C2	1.783	-0.358	-0.207
C3	0.506	-1.013	0.298
O4	-0.643	-0.532	-0.430
N5	-1.553	0.146	0.422
O6	-2.484	0.543	-0.169
H7	2.795	1.557	-0.303
H8	1.794	1.355	1.133
H9	1.044	1.674	-0.431
H10	1.879	-0.554	-1.277
H11	2.620	-0.868	0.278
H12	0.535	-2.092	0.146
H13	0.346	-0.813	1.359

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5268	2.5545	3.0488	3.5696	4.3877	1.0900	1.0917	1.0898	2.1631	2.1613	3.4956	2.7900
C2	1.5268		1.5214	2.4419	3.4313	4.3610	2.1683	2.1754	2.1740	1.0923	1.0935	2.1657	2.1739
C3	2.5545	1.5214		1.4423	2.3654	3.4026	3.4939	2.8224	2.8359	2.1397	2.1188	1.0905	1.0917
O4	3.0488	2.4419	1.4423		1.4188	2.1482	4.0249	3.4561	2.7774	2.6604	3.3550	2.0376	2.0633
N5	3.5696	3.4313	2.3654	1.4188		1.1720	4.6281	3.6290	3.1313	3.8926	4.2960	3.0729	2.3243
O6	4.3877	4.3610	3.4026	2.1482	1.1720		5.3772	4.5449	3.7140	4.6333	5.3138	4.0196	3.4901
H7	1.0900	2.1683	3.4939	4.0249	4.6281	5.3772		1.7624	1.7598	2.4989	2.4998	4.3162	3.7922
H8	1.0917	2.1754	2.8224	3.4561	3.6290	4.5449	1.7624		1.7638	3.0763	2.5211	3.8010	2.6174
H9	1.0898	2.1740	2.8359	2.7774	3.1313	3.7140	1.7598	1.7638		2.5257	3.0739	3.8445	3.1432
H10	2.1631	1.0923	2.1397	2.6604	3.8926	4.6333	2.4989	3.0763	2.5257		1.7511	2.4900	3.0611
H11	2.1613	1.0935	2.1188	3.3550	4.2960	5.3138	2.4998	2.5211	3.0739	1.7511		2.4215	2.5185
H12	3.4956	2.1657	1.0905	2.0376	3.0729	4.0196	4.3162	3.8010	3.8445	2.4900	2.4215		1.7734
H13	2.7900	2.1739	1.0917	2.0633	2.3243	3.4901	3.7922	2.6174	3.1432	3.0611	2.5185	1.7734

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	113.863	C1	C2	H10	110.254
C1	C2	H11	110.038	C2	C1	H7	110.805
C2	C1	H8	111.266	C2	C1	H9	111.273
C2	C3	O4	110.931	C2	C3	H12	110.951
C2	C3	H13	111.536	C3	C2	H10	108.792
C3	C2	H11	107.109	C3	O4	N5	111.534
O4	C3	H12	106.291	O4	C3	H13	108.232
O4	N5	O6	111.674	H7	C1	H8	107.768
H7	C1	H9	107.670	H8	C1	H9	107.898
H10	C2	H11	106.478	H12	C3	H13	108.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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