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/3-21G*

	hartrees
Energy at 0K	-320.487862
Energy at 298.15K	-320.496611
HF Energy	-319.922815
Nuclear repulsion energy	230.549491

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'	3208	2985	25.71
2	A'	3166	2946	17.35
3	A'	3151	2932	19.70
4	A'	3134	2917	13.93
5	A'	1647	1533	5.85
6	A'	1628	1515	4.65
7	A'	1618	1506	2.67
8	A'	1539	1432	21.90
9	A'	1528	1422	34.33
10	A'	1475	1373	62.59
11	A'	1420	1321	20.81
12	A'	1208	1124	0.77
13	A'	1086	1010	67.81
14	A'	1052	979	12.48
15	A'	960	893	136.43
16	A'	901	839	252.70
17	A'	653	608	2.00
18	A'	390	363	1.35
19	A'	362	337	0.25
20	A'	153	142	0.21
21	A"	3221	2997	56.97
22	A"	3193	2971	0.23
23	A"	3185	2963	13.37
24	A"	1628	1515	9.17
25	A"	1411	1313	0.14
26	A"	1347	1254	0.12
27	A"	1250	1163	0.79
28	A"	973	906	1.83
29	A"	816	759	2.85
30	A"	247	230	0.00
31	A"	182	170	1.95
32	A"	102	95	1.94
33	A"	4	4	0.52

Unscaled Zero Point Vibrational Energy (zpe) 23919.0 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 22256.6 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
0.69688	0.04398	0.04235

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

Geometric Data calculated at CID/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.934	2.242	0.000
C2	-1.523	0.753	0.000
C3	0.000	0.602	0.000
O4	0.261	-0.846	0.000
N5	1.718	-1.054	0.000
O6	1.963	-2.237	0.000
H7	-3.019	2.339	0.000
H8	-1.546	2.749	0.885
H9	-1.546	2.749	-0.885
H10	-1.920	0.248	-0.880
H11	-1.920	0.248	0.880
H12	0.436	1.060	0.888
H13	0.436	1.060	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5440	2.5351	3.7884	4.9194	5.9361	1.0899	1.0914	1.0914	2.1793	2.1793	2.7935	2.7935
C2	1.5440		1.5303	2.3961	3.7110	4.5922	2.1802	2.1833	2.1833	1.0899	1.0899	2.1726	2.1726
C3	2.5351	1.5303		1.4716	2.3868	3.4513	3.4831	2.7896	2.7896	2.1418	2.1418	1.0897	1.0897
O4	3.7884	2.3961	1.4716		1.4714	2.1973	4.5722	4.1199	4.1199	2.5944	2.5944	2.1092	2.1092
N5	4.9194	3.7110	2.3868	1.4714		1.2072	5.8272	5.0896	5.0896	3.9633	3.9633	2.6267	2.6267
O6	5.9361	4.5922	3.4513	2.1973	1.2072		6.7642	6.1605	6.1605	4.6930	4.6930	3.7392	3.7392
H7	1.0899	2.1802	3.4831	4.5722	5.8272	6.7642		1.7671	1.7671	2.5207	2.5207	3.7904	3.7904
H8	1.0914	2.1833	2.7896	4.1199	5.0896	6.1605	1.7671		1.7702	3.0840	2.5289	2.6048	3.1509
H9	1.0914	2.1833	2.7896	4.1199	5.0896	6.1605	1.7671	1.7702		2.5289	3.0840	3.1509	2.6048
H10	2.1793	1.0899	2.1418	2.5944	3.9633	4.6930	2.5207	3.0840	2.5289		1.7604	3.0557	2.4923
H11	2.1793	1.0899	2.1418	2.5944	3.9633	4.6930	2.5207	2.5289	3.0840	1.7604		2.4923	3.0557
H12	2.7935	2.1726	1.0897	2.1092	2.6267	3.7392	3.7904	2.6048	3.1509	3.0557	2.4923		1.7756
H13	2.7935	2.1726	1.0897	2.1092	2.6267	3.7392	3.7904	3.1509	2.6048	2.4923	3.0557	1.7756

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	111.099	C1	C2	H10	110.478
C1	C2	H11	110.478	C2	C1	H7	110.546
C2	C1	H8	110.706	C2	C1	H9	110.706
C2	C3	O4	105.899	C2	C3	H12	110.922
C2	C3	H13	110.922	C3	C2	H10	108.482
C3	C2	H11	108.482	C3	O4	N5	108.388
O4	C3	H12	109.976	O4	C3	H13	109.976
O4	N5	O6	109.846	H7	C1	H8	108.208
H7	C1	H9	108.208	H8	C1	H9	108.376
H10	C2	H11	107.722	H12	C3	H13	109.110

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-320.489746
Energy at 298.15K	-320.498847
HF Energy	-319.923751
Nuclear repulsion energy	238.861974

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	3228	3004	24.86
2	A	3213	2990	30.96
3	A	3203	2981	26.08
4	A	3188	2966	6.16
5	A	3157	2938	23.77
6	A	3148	2929	8.34
7	A	3140	2921	18.98
8	A	1637	1523	9.33
9	A	1627	1514	8.32
10	A	1614	1502	1.69
11	A	1605	1494	3.56
12	A	1539	1432	63.54
13	A	1522	1416	12.02
14	A	1478	1375	30.57
15	A	1467	1365	16.81
16	A	1389	1293	0.36
17	A	1356	1262	5.61
18	A	1253	1166	7.75
19	A	1177	1095	12.21
20	A	1099	1023	40.49
21	A	1029	958	87.72
22	A	997	928	26.90
23	A	893	831	188.51
24	A	887	825	106.10
25	A	834	776	1.43
26	A	621	578	2.30
27	A	473	440	2.85
28	A	375	349	3.00
29	A	286	266	1.15
30	A	266	247	2.85
31	A	160	149	0.36
32	A	115	107	2.07
33	A	51	47	0.38

Unscaled Zero Point Vibrational Energy (zpe) 24012.8 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 22343.9 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
0.24576	0.06793	0.05811

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

Geometric Data calculated at CID/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.157	-0.957	0.189
C2	-1.797	0.451	-0.316
C3	-0.448	0.923	0.222
O4	0.546	-0.023	-0.294
N5	1.816	0.221	0.314
O6	2.628	-0.552	-0.143
H7	-3.120	-1.280	-0.210
H8	-2.217	-0.972	1.280
H9	-1.393	-1.668	-0.123
H10	-1.753	0.457	-1.406
H11	-2.559	1.174	-0.013
H12	-0.212	1.932	-0.117
H13	-0.436	0.907	1.312

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5387	2.5410	2.9005	4.1464	4.8132	1.0910	1.0923	1.0890	2.1689	2.1784	3.4960	2.7746
C2	1.5387		1.5271	2.3911	3.6753	4.5404	2.1814	2.1791	2.1661	1.0910	1.0933	2.1780	2.1707
C3	2.5410	1.5271		1.4667	2.3725	3.4307	3.4899	2.8003	2.7797	2.1382	2.1393	1.0902	1.0904
O4	2.9005	2.3911	1.4667		1.4295	2.1528	3.8764	3.3189	2.5488	2.5990	3.3405	2.1049	2.1000
N5	4.1464	3.6753	2.3725	1.4295		1.2106	5.1861	4.3161	3.7502	3.9696	4.4904	2.6886	2.5569
O6	4.8132	4.5404	3.4307	2.1528	1.2106		5.7936	5.0670	4.1729	4.6696	5.4684	3.7733	3.6919
H7	1.0910	2.1814	3.4899	3.8764	5.1861	5.7936		1.7683	1.7716	2.5126	2.5253	4.3335	3.7820
H8	1.0923	2.1791	2.8003	3.3189	4.3161	5.0670	1.7683		1.7690	3.0770	2.5293	3.7956	2.5897
H9	1.0890	2.1661	2.7797	2.5488	3.7502	4.1729	1.7716	1.7690		2.5079	3.0743	3.7888	3.0993
H10	2.1689	1.0910	2.1382	2.5990	3.9696	4.6696	2.5126	3.0770	2.5079		1.7617	2.4925	3.0542
H11	2.1784	1.0933	2.1393	3.3405	4.4904	5.4684	2.5253	2.5293	3.0743	1.7617		2.4685	2.5180
H12	3.4960	2.1780	1.0902	2.1049	2.6886	3.7733	4.3335	3.7956	3.7888	2.4925	2.4685		1.7733
H13	2.7746	2.1707	1.0904	2.1000	2.5569	3.6919	3.7820	2.5897	3.0993	3.0542	2.5180	1.7733

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	111.956	C1	C2	H10	109.965
C1	C2	H11	110.582	C2	C1	H7	110.954
C2	C1	H8	110.689	C2	C1	H9	109.858
C2	C3	O4	105.992	C2	C3	H12	111.549
C2	C3	H13	110.950	C3	C2	H10	108.365
C3	C2	H11	108.316	C3	O4	N5	110.000
O4	C3	H12	109.947	O4	C3	H13	109.539
O4	N5	O6	108.975	H7	C1	H8	108.177
H7	C1	H9	108.712	H8	C1	H9	108.378
H10	C2	H11	107.522	H12	C3	H13	108.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/3-21G*

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/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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