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 MP2/cc-pVDZ

	hartrees
Energy at 0K	-322.732099
Energy at 298.15K
HF Energy	-321.759148
Nuclear repulsion energy	233.346614

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 MP2/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3037	20.96
2	A'	3102	2954	20.69
3	A'	3084	2937	27.30
4	A'	3070	2924	26.98
5	A'	1656	1577	126.62
6	A'	1519	1447	12.56
7	A'	1506	1435	2.83
8	A'	1491	1421	0.96
9	A'	1422	1355	15.82
10	A'	1413	1345	10.00
11	A'	1324	1261	12.01
12	A'	1173	1117	5.91
13	A'	1109	1057	37.18
14	A'	1076	1025	11.59
15	A'	937	892	62.23
16	A'	826	787	477.12
17	A'	646	616	111.05
18	A'	390	371	1.23
19	A'	350	334	5.40
20	A'	154	147	0.29
21	A"	3181	3030	46.17
22	A"	3159	3008	7.88
23	A"	3131	2982	16.49
24	A"	1499	1428	7.21
25	A"	1320	1257	0.03
26	A"	1269	1209	0.35
27	A"	1190	1133	0.93
28	A"	897	854	1.29
29	A"	769	733	1.73
30	A"	249	237	0.01
31	A"	211	201	0.90
32	A"	104	99	1.23
33	A"	57i	54i	0.18

Unscaled Zero Point Vibrational Energy (zpe) 23178.7 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 22077.7 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 MP2/cc-pVDZ

A	B	C
0.70932	0.04515	0.04350

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.907	2.219	0.000
C2	-1.510	0.741	0.000
C3	0.000	0.571	0.000
O4	0.271	-0.841	0.000
N5	1.681	-1.035	0.000
O6	1.943	-2.195	0.000
H7	-3.002	2.335	0.000
H8	-1.513	2.737	0.892
H9	-1.513	2.737	-0.892
H10	-1.923	0.230	-0.887
H11	-1.923	0.230	0.887
H12	0.447	1.040	0.896
H13	0.447	1.040	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5304	2.5200	3.7561	4.8441	5.8571	1.1014	1.1034	1.1034	2.1779	2.1779	2.7807	2.7807
C2	1.5304		1.5195	2.3825	3.6525	4.5326	2.1830	2.1857	2.1857	1.1037	1.1037	2.1729	2.1729
C3	2.5200	1.5195		1.4384	2.3256	3.3807	3.4815	2.7881	2.7881	2.1452	2.1452	1.1054	1.1054
O4	3.7561	2.3825	1.4384		1.4234	2.1512	4.5607	4.0964	4.0964	2.5980	2.5980	2.0909	2.0909
N5	4.8441	3.6525	2.3256	1.4234		1.1891	5.7697	5.0229	5.0229	3.9218	3.9218	2.5755	2.5755
O6	5.8571	4.5326	3.3807	2.1512	1.1891		6.7060	6.0881	6.0881	4.6491	4.6491	3.6752	3.6752
H7	1.1014	2.1830	3.4815	4.5607	5.7697	6.7060		1.7811	1.7811	2.5258	2.5258	3.7913	3.7913
H8	1.1034	2.1857	2.7881	4.0964	5.0229	6.0881	1.7811		1.7835	3.1006	2.5399	2.5926	3.1492
H9	1.1034	2.1857	2.7881	4.0964	5.0229	6.0881	1.7811	1.7835		2.5399	3.1006	3.1492	2.5926
H10	2.1779	1.1037	2.1452	2.5980	3.9218	4.6491	2.5258	3.1006	2.5399		1.7735	3.0743	2.5047
H11	2.1779	1.1037	2.1452	2.5980	3.9218	4.6491	2.5258	2.5399	3.1006	1.7735		2.5047	3.0743
H12	2.7807	2.1729	1.1054	2.0909	2.5755	3.6752	3.7913	2.5926	3.1492	3.0743	2.5047		1.7919
H13	2.7807	2.1729	1.1054	2.0909	2.5755	3.6752	3.7913	3.1492	2.5926	2.5047	3.0743	1.7919

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	111.427	C1	C2	H10	110.500
C1	C2	H11	110.500	C2	C1	H7	111.040
C2	C1	H8	111.136	C2	C1	H9	111.136
C2	C3	O4	107.280	C2	C3	H12	110.761
C2	C3	H13	110.761	C3	C2	H10	108.684
C3	C2	H11	108.684	C3	O4	N5	108.711
O4	C3	H12	109.874	O4	C3	H13	109.874
O4	N5	O6	110.536	H7	C1	H8	107.767
H7	C1	H9	107.767	H8	C1	H9	107.837
H10	C2	H11	106.912	H12	C3	H13	108.292

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-322.734800
Energy at 298.15K	-322.743850
HF Energy	-321.758564
Nuclear repulsion energy	240.818231

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 MP2/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3043	19.68
2	A	3181	3030	28.00
3	A	3155	3005	24.42
4	A	3142	2993	13.35
5	A	3089	2943	25.39
6	A	3086	2939	29.82
7	A	3081	2935	16.24
8	A	1668	1588	148.43
9	A	1507	1435	7.47
10	A	1499	1428	7.65
11	A	1485	1415	1.02
12	A	1473	1403	2.31
13	A	1418	1350	7.36
14	A	1408	1341	13.74
15	A	1375	1310	2.33
16	A	1307	1245	2.11
17	A	1289	1228	9.87
18	A	1190	1134	11.82
19	A	1128	1075	7.35
20	A	1119	1066	36.41
21	A	1015	967	12.71
22	A	933	889	52.93
23	A	902	859	1.44
24	A	816	778	285.13
25	A	774	737	134.59
26	A	591	563	99.78
27	A	449	427	26.49
28	A	389	370	3.96
29	A	286	272	1.97
30	A	259	247	1.30
31	A	184	175	0.46
32	A	114	108	1.03
33	A	58	55	0.10

Unscaled Zero Point Vibrational Energy (zpe) 23281.2 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 22175.3 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 MP2/cc-pVDZ

A	B	C
0.25147	0.06847	0.05867

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.167	-0.932	0.184
C2	-1.763	0.460	-0.310
C3	-0.409	0.901	0.221
O4	0.561	-0.030	-0.301
N5	1.785	0.211	0.318
O6	2.578	-0.555	-0.141
H7	-3.156	-1.219	-0.211
H8	-2.221	-0.956	1.287
H9	-1.432	-1.686	-0.139
H10	-1.732	0.481	-1.414
H11	-2.506	1.214	0.007
H12	-0.152	1.920	-0.116
H13	-0.381	0.870	1.325

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5307	2.5401	2.9144	4.1165	4.7716	1.1025	1.1041	1.1016	2.1763	2.1792	3.5051	2.7812
C2	1.5307		1.5197	2.3751	3.6112	4.4609	2.1837	2.1821	2.1772	1.1045	1.1054	2.1831	2.1789
C3	2.5401	1.5197		1.4418	2.3012	3.3419	3.4967	2.8048	2.8047	2.1444	2.1314	1.1041	1.1049
O4	2.9144	2.3751	1.4418		1.3921	2.0899	3.9038	3.3344	2.5965	2.5997	3.3243	2.0850	2.0835
N5	4.1165	3.6112	2.3012	1.3921		1.1943	5.1709	4.2836	3.7629	3.9291	4.4174	2.6190	2.4781
O6	4.7716	4.4609	3.3419	2.0899	1.1943		5.7729	5.0231	4.1670	4.6116	5.3850	3.6848	3.5967
H7	1.1025	2.1837	3.4967	3.9038	5.1709	5.7729		1.7847	1.7870	2.5226	2.5276	4.3461	3.7970
H8	1.1041	2.1821	2.8048	3.3344	4.2836	5.0231	1.7847		1.7856	3.0973	2.5347	3.8105	2.5918
H9	1.1016	2.1772	2.8047	2.5965	3.7629	4.1670	1.7870	1.7856		2.5310	3.0954	3.8267	3.1269
H10	2.1763	1.1045	2.1444	2.5997	3.9291	4.6116	2.5226	3.0973	2.5310		1.7765	2.5007	3.0780
H11	2.1792	1.1054	2.1314	3.3243	4.4174	5.3850	2.5276	2.5347	3.0954	1.7765		2.4609	2.5235
H12	3.5051	2.1831	1.1041	2.0850	2.6190	3.6848	4.3461	3.8105	3.8267	2.5007	2.4609		1.7979
H13	2.7812	2.1789	1.1049	2.0835	2.4781	3.5967	3.7970	2.5918	3.1269	3.0780	2.5235	1.7979

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	112.752	C1	C2	H10	110.305
C1	C2	H11	110.474	C2	C1	H7	111.008
C2	C1	H8	110.782	C2	C1	H9	110.546
C2	C3	O4	106.611	C2	C3	H12	111.639
C2	C3	H13	111.255	C3	C2	H10	108.574
C3	C2	H11	107.523	C3	O4	N5	108.579
O4	C3	H12	109.240	O4	C3	H13	109.073
O4	N5	O6	107.570	H7	C1	H8	107.956
H7	C1	H9	108.342	H8	C1	H9	108.101
H10	C2	H11	107.003	H12	C3	H13	108.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pVDZ

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: MP2/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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