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-pVTZ

	hartrees
Energy at 0K	-323.057917
Energy at 298.15K
HF Energy	-321.857906
Nuclear repulsion energy	234.762518

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3013	19.79
2	A'	3096	2940	25.88
3	A'	3077	2922	31.28
4	A'	3076	2920	7.61
5	A'	1635	1553	133.60
6	A'	1535	1457	16.11
7	A'	1521	1445	2.07
8	A'	1507	1431	1.36
9	A'	1422	1350	25.00
10	A'	1419	1347	0.84
11	A'	1335	1268	6.97
12	A'	1172	1113	6.17
13	A'	1098	1042	34.59
14	A'	1066	1013	10.26
15	A'	937	890	71.87
16	A'	833	791	520.85
17	A'	661	627	90.94
18	A'	392	372	0.53
19	A'	351	334	4.47
20	A'	155	147	0.40
21	A"	3167	3007	46.68
22	A"	3148	2989	3.15
23	A"	3130	2972	5.04
24	A"	1519	1442	7.49
25	A"	1331	1264	0.03
26	A"	1279	1214	0.33
27	A"	1194	1134	0.74
28	A"	904	858	0.95
29	A"	769	730	1.81
30	A"	237	225	0.07
31	A"	214	203	0.82
32	A"	104	99	1.30
33	A"	36i	34i	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23210.2 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 22038.1 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-pVTZ

A	B	C
0.71968	0.04562	0.04395

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.865	2.232	0.000
C2	-1.500	0.753	0.000
C3	0.000	0.570	0.000
O4	0.261	-0.845	0.000
N5	1.656	-1.048	0.000
O6	1.916	-2.202	0.000
H7	-2.945	2.366	0.000
H8	-1.467	2.734	0.880
H9	-1.467	2.734	-0.880
H10	-1.916	0.257	-0.877
H11	-1.916	0.257	0.877
H12	0.447	1.022	0.886
H13	0.447	1.022	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5234	2.4982	3.7401	4.8119	5.8274	1.0875	1.0894	1.0894	2.1608	2.1608	2.7562	2.7562
C2	1.5234		1.5106	2.3776	3.6330	4.5164	2.1661	2.1684	2.1684	1.0897	1.0897	2.1556	2.1556
C3	2.4982	1.5106		1.4391	2.3150	3.3699	3.4493	2.7586	2.7586	2.1300	2.1300	1.0906	1.0906
O4	3.7401	2.3776	1.4391		1.4096	2.1402	4.5376	4.0709	4.0709	2.5928	2.5928	2.0749	2.0749
N5	4.8119	3.6330	2.3150	1.4096		1.1835	5.7290	4.9829	4.9829	3.9025	3.9025	2.5553	2.5553
O6	5.8274	4.5164	3.3699	2.1402	1.1835		6.6707	6.0486	6.0486	4.6369	4.6369	3.6520	3.6520
H7	1.0875	2.1661	3.4493	4.5376	5.7290	6.6707		1.7591	1.7591	2.5051	2.5051	3.7545	3.7545
H8	1.0894	2.1684	2.7586	4.0709	4.9829	6.0486	1.7591		1.7610	3.0698	2.5172	2.5680	3.1171
H9	1.0894	2.1684	2.7586	4.0709	4.9829	6.0486	1.7591	1.7610		2.5172	3.0698	3.1171	2.5680
H10	2.1608	1.0897	2.1300	2.5928	3.9025	4.6369	2.5051	3.0698	2.5172		1.7534	3.0455	2.4833
H11	2.1608	1.0897	2.1300	2.5928	3.9025	4.6369	2.5051	2.5172	3.0698	1.7534		2.4833	3.0455
H12	2.7562	2.1556	1.0906	2.0749	2.5553	3.6520	3.7545	2.5680	3.1171	3.0455	2.4833		1.7728
H13	2.7562	2.1556	1.0906	2.0749	2.5553	3.6520	3.7545	3.1171	2.5680	2.4833	3.0455	1.7728

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	110.847	C1	C2	H10	110.463
C1	C2	H11	110.463	C2	C1	H7	111.021
C2	C1	H8	111.093	C2	C1	H9	111.093
C2	C3	O4	107.395	C2	C3	H12	110.896
C2	C3	H13	110.896	C3	C2	H10	108.917
C3	C2	H11	108.917	C3	O4	N5	108.705
O4	C3	H12	109.448	O4	C3	H13	109.448
O4	N5	O6	110.951	H7	C1	H8	107.817
H7	C1	H9	107.817	H8	C1	H9	107.848
H10	C2	H11	107.138	H12	C3	H13	108.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-323.059754
Energy at 298.15K	-323.068811
HF Energy	-321.856856
Nuclear repulsion energy	242.511459

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3014	19.59
2	A	3166	3006	27.17
3	A	3152	2993	16.82
4	A	3132	2974	9.92
5	A	3086	2930	35.55
6	A	3082	2926	12.23
7	A	3078	2923	12.27
8	A	1641	1559	151.59
9	A	1524	1447	8.19
10	A	1516	1440	7.72
11	A	1502	1426	2.05
12	A	1489	1414	2.46
13	A	1423	1352	6.68
14	A	1407	1336	11.24
15	A	1385	1315	0.62
16	A	1314	1248	3.95
17	A	1298	1233	10.12
18	A	1192	1132	12.79
19	A	1128	1071	7.60
20	A	1109	1053	33.81
21	A	1015	964	12.04
22	A	936	889	59.90
23	A	895	850	1.50
24	A	823	782	326.64
25	A	780	740	116.60
26	A	605	575	80.70
27	A	451	428	18.81
28	A	388	369	4.33
29	A	287	273	1.65
30	A	249	237	0.83
31	A	186	176	0.36
32	A	109	103	0.77
33	A	58	55	0.07

Unscaled Zero Point Vibrational Energy (zpe) 23289.9 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 22113.7 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-pVTZ

A	B	C
0.25040	0.07010	0.05966

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.164	-0.923	0.183
C2	-1.755	0.458	-0.310
C3	-0.410	0.892	0.223
O4	0.561	-0.032	-0.302
N5	1.778	0.210	0.314
O6	2.574	-0.548	-0.138
H7	-3.141	-1.201	-0.206
H8	-2.217	-0.944	1.271
H9	-1.445	-1.674	-0.135
H10	-1.723	0.478	-1.400
H11	-2.485	1.205	0.002
H12	-0.154	1.899	-0.104
H13	-0.384	0.851	1.313

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5222	2.5242	2.9072	4.1031	4.7634	1.0880	1.0897	1.0873	2.1597	2.1597	3.4765	2.7555
C2	1.5222		1.5104	2.3665	3.5954	4.4472	2.1642	2.1634	2.1613	1.0902	1.0910	2.1640	2.1606
C3	2.5242	1.5104		1.4395	2.2932	3.3330	3.4674	2.7811	2.7899	2.1281	2.1104	1.0892	1.0903
O4	2.9072	2.3665	1.4395		1.3853	2.0848	3.8831	3.3198	2.5972	2.5845	3.3017	2.0682	2.0685
N5	4.1031	3.5954	2.2932	1.3853		1.1890	5.1435	4.2666	3.7597	3.9065	4.3885	2.5990	2.4656
O6	4.7634	4.4472	3.3330	2.0848	1.1890		5.7527	5.0094	4.1734	4.5942	5.3563	3.6644	3.5792
H7	1.0880	2.1642	3.4674	3.8831	5.1435	5.7527		1.7614	1.7628	2.5015	2.5022	4.3062	3.7577
H8	1.0897	2.1634	2.7811	3.3198	4.2666	5.0094	1.7614		1.7623	3.0664	2.5102	3.7724	2.5662
H9	1.0873	2.1613	2.7899	2.5972	3.7597	4.1734	1.7628	1.7623		2.5122	3.0644	3.7991	3.0980
H10	2.1597	1.0902	2.1281	2.5845	3.9065	4.5942	2.5015	3.0664	2.5122		1.7539	2.4817	3.0478
H11	2.1597	1.0910	2.1104	3.3017	4.3885	5.3563	2.5022	2.5102	3.0644	1.7539		2.4352	2.5017
H12	3.4765	2.1640	1.0892	2.0682	2.5990	3.6644	4.3062	3.7724	3.7991	2.4817	2.4352		1.7767
H13	2.7555	2.1606	1.0903	2.0685	2.4656	3.5792	3.7577	2.5662	3.0980	3.0478	2.5017	1.7767

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	112.680	C1	C2	H10	110.434
C1	C2	H11	110.383	C2	C1	H7	110.919
C2	C1	H8	110.756	C2	C1	H9	110.734
C2	C3	O4	106.663	C2	C3	H12	111.671
C2	C3	H13	111.329	C3	C2	H10	108.757
C3	C2	H11	107.335	C3	O4	N5	108.533
O4	C3	H12	108.962	O4	C3	H13	108.923
O4	N5	O6	107.921	H7	C1	H8	107.962
H7	C1	H9	108.262	H8	C1	H9	108.098
H10	C2	H11	107.044	H12	C3	H13	109.206

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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: MP2/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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