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 CCD/3-21G*

	hartrees
Energy at 0K	-320.601020
Energy at 298.15K	-320.609620
HF Energy	-319.916749
Nuclear repulsion energy	228.093804

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2975	26.16
2	A'	3065	2932	17.25
3	A'	3043	2910	24.28
4	A'	3037	2905	10.47
5	A'	1603	1534	6.98
6	A'	1585	1516	3.81
7	A'	1576	1507	2.84
8	A'	1485	1420	6.62
9	A'	1448	1385	0.71
10	A'	1393	1332	18.42
11	A'	1358	1299	64.82
12	A'	1168	1117	0.48
13	A'	1043	997	36.78
14	A'	1016	972	15.15
15	A'	924	884	61.22
16	A'	833	797	253.61
17	A'	612	586	8.32
18	A'	374	358	0.69
19	A'	348	333	0.83
20	A'	148	141	0.07
21	A"	3118	2982	57.36
22	A"	3091	2957	0.32
23	A"	3079	2945	16.35
24	A"	1584	1515	7.98
25	A"	1369	1310	0.19
26	A"	1306	1250	0.02
27	A"	1209	1157	0.51
28	A"	947	906	1.65
29	A"	793	758	2.46
30	A"	242	232	0.00
31	A"	173	166	2.05
32	A"	99	94	1.35
33	A"	13	13	0.49

Unscaled Zero Point Vibrational Energy (zpe) 23096.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 22091.6 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 CCD/3-21G*

A	B	C
0.67660	0.04323	0.04159

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

Geometric Data calculated at CCD/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.922	2.279	0.000
C2	-1.530	0.777	0.000
C3	0.000	0.601	0.000
O4	0.235	-0.863	0.000
N5	1.732	-1.069	0.000
O6	1.970	-2.273	0.000
H7	-3.014	2.393	0.000
H8	-1.522	2.783	0.892
H9	-1.522	2.783	-0.892
H10	-1.938	0.274	-0.887
H11	-1.938	0.274	0.887
H12	0.444	1.060	0.895
H13	0.444	1.060	-0.895

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5528	2.5514	3.8118	4.9556	5.9893	1.0980	1.0995	1.0995	2.1930	2.1930	2.8079	2.8079
C2	1.5528		1.5402	2.4096	3.7476	4.6424	2.1940	2.1956	2.1956	1.0983	1.0983	2.1856	2.1856
C3	2.5514	1.5402		1.4836	2.4058	3.4848	3.5062	2.8058	2.8058	2.1564	2.1564	1.0988	1.0988
O4	3.8118	2.4096	1.4836		1.5106	2.2354	4.6000	4.1449	4.1449	2.6082	2.6082	2.1313	2.1313
N5	4.9556	3.7476	2.4058	1.5106		1.2279	5.8740	5.1205	5.1205	4.0070	4.0070	2.6437	2.6437
O6	5.9893	4.6424	3.4848	2.2354	1.2279		6.8273	6.2094	6.2094	4.7483	4.7483	3.7733	3.7733
H7	1.0980	2.1940	3.5062	4.6000	5.8740	6.8273		1.7813	1.7813	2.5367	2.5367	3.8124	3.8124
H8	1.0995	2.1956	2.8058	4.1449	5.1205	6.2094	1.7813		1.7837	3.1038	2.5434	2.6145	3.1665
H9	1.0995	2.1956	2.8058	4.1449	5.1205	6.2094	1.7813	1.7837		2.5434	3.1038	3.1665	2.6145
H10	2.1930	1.0983	2.1564	2.6082	4.0070	4.7483	2.5367	3.1038	2.5434		1.7742	3.0766	2.5081
H11	2.1930	1.0983	2.1564	2.6082	4.0070	4.7483	2.5367	2.5434	3.1038	1.7742		2.5081	3.0766
H12	2.8079	2.1856	1.0988	2.1313	2.6437	3.7733	3.8124	2.6145	3.1665	3.0766	2.5081		1.7893
H13	2.8079	2.1856	1.0988	2.1313	2.6437	3.7733	3.8124	3.1665	2.6145	2.5081	3.0766	1.7893

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	111.151	C1	C2	H10	110.447
C1	C2	H11	110.447	C2	C1	H7	110.547
C2	C1	H8	110.586	C2	C1	H9	110.586
C2	C3	O4	105.653	C2	C3	H12	110.717
C2	C3	H13	110.717	C3	C2	H10	108.472
C3	C2	H11	108.472	C3	O4	N5	106.927
O4	C3	H12	110.355	O4	C3	H13	110.355
O4	N5	O6	108.995	H7	C1	H8	108.313
H7	C1	H9	108.313	H8	C1	H9	108.415
H10	C2	H11	107.750	H12	C3	H13	109.018

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-320.603095
Energy at 298.15K	-320.612032
HF Energy	-319.917747
Nuclear repulsion energy	236.632316

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	2996	24.02
2	A	3110	2975	38.19
3	A	3100	2965	19.66
4	A	3087	2952	8.17
5	A	3052	2920	25.62
6	A	3046	2914	9.55
7	A	3043	2910	17.40
8	A	1594	1525	7.95
9	A	1582	1513	7.29
10	A	1567	1499	1.92
11	A	1563	1495	2.24
12	A	1476	1412	7.53
13	A	1442	1380	0.45
14	A	1423	1361	0.09
15	A	1391	1330	70.40
16	A	1347	1288	0.70
17	A	1313	1256	4.25
18	A	1211	1158	6.10
19	A	1139	1089	8.69
20	A	1060	1014	24.81
21	A	987	944	69.02
22	A	963	922	12.29
23	A	860	822	2.11
24	A	827	791	231.60
25	A	805	770	16.48
26	A	586	560	6.30
27	A	453	433	4.04
28	A	363	347	3.09
29	A	279	267	1.44
30	A	261	250	2.91
31	A	153	146	0.16
32	A	112	107	1.74
33	A	52	49	0.39

Unscaled Zero Point Vibrational Energy (zpe) 23188.4 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 22179.7 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 CCD/3-21G*

A	B	C
0.23867	0.06741	0.05753

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

Geometric Data calculated at CCD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.179	-0.958	0.191
C2	-1.807	0.454	-0.317
C3	-0.450	0.924	0.223
O4	0.546	-0.029	-0.300
N5	1.829	0.225	0.318
O6	2.654	-0.554	-0.142
H7	-3.152	-1.277	-0.207
H8	-2.236	-0.972	1.290
H9	-1.416	-1.681	-0.125
H10	-1.765	0.460	-1.416
H11	-2.572	1.187	-0.014
H12	-0.214	1.943	-0.114
H13	-0.440	0.906	1.322

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5465	2.5561	2.9207	4.1809	4.8614	1.0989	1.1002	1.0969	2.1827	2.1908	3.5175	2.7890
C2	1.5465		1.5350	2.4028	3.6990	4.5777	2.1947	2.1913	2.1791	1.0992	1.1014	2.1904	2.1826
C3	2.5561	1.5350		1.4745	2.3859	3.4573	3.5116	2.8152	2.7998	2.1520	2.1512	1.0992	1.0994
O4	2.9207	2.4028	1.4745		1.4467	2.1784	3.9042	3.3407	2.5708	2.6120	3.3588	2.1216	2.1163
N5	4.1809	3.6990	2.3859	1.4467		1.2240	5.2292	4.3482	3.7892	3.9971	4.5172	2.7045	2.5732
O6	4.8614	4.5777	3.4573	2.1784	1.2240		5.8517	5.1130	4.2235	4.7094	5.5099	3.8030	3.7212
H7	1.0989	2.1947	3.5116	3.9042	5.2292	5.8517		1.7810	1.7844	2.5300	2.5387	4.3600	3.8026
H8	1.1002	2.1913	2.8152	3.3407	4.3482	5.1130	1.7810		1.7818	3.0972	2.5447	3.8160	2.5992
H9	1.0969	2.1791	2.7998	2.5708	3.7892	4.2235	1.7844	1.7818		2.5238	3.0939	3.8180	3.1203
H10	2.1827	1.0992	2.1520	2.6120	3.9971	4.7094	2.5300	3.0972	2.5238		1.7736	2.5099	3.0744
H11	2.1908	1.1014	2.1512	3.3588	4.5172	5.5099	2.5387	2.5447	3.0939	1.7736		2.4781	2.5319
H12	3.5175	2.1904	1.0992	2.1216	2.7045	3.8030	4.3600	3.8160	3.8180	2.5099	2.4781		1.7866
H13	2.7890	2.1826	1.0994	2.1163	2.5732	3.7212	3.8026	2.5992	3.1203	3.0744	2.5319	1.7866

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	112.089	C1	C2	H10	110.024
C1	C2	H11	110.524	C2	C1	H7	110.985
C2	C1	H8	110.645	C2	C1	H9	109.872
C2	C3	O4	105.935	C2	C3	H12	111.434
C2	C3	H13	110.802	C3	C2	H10	108.421
C3	C2	H11	108.238	C3	O4	N5	109.517
O4	C3	H12	110.190	O4	C3	H13	109.756
O4	N5	O6	109.024	H7	C1	H8	108.172
H7	C1	H9	108.709	H8	C1	H9	108.386
H10	C2	H11	107.400	H12	C3	H13	108.703

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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