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 MP2/3-21G*

	hartrees
Energy at 0K	-320.581244
Energy at 298.15K
HF Energy	-319.910689
Nuclear repulsion energy	226.925536

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3010	23.42
2	A'	3114	2962	15.92
3	A'	3085	2935	27.75
4	A'	3082	2932	8.59
5	A'	1618	1539	7.44
6	A'	1605	1527	2.79
7	A'	1594	1517	3.43
8	A'	1498	1425	6.96
9	A'	1446	1375	9.50
10	A'	1385	1317	4.42
11	A'	1182	1125	5.74
12	A'	1156	1099	8.27
13	A'	1036	986	4.49
14	A'	994	946	36.42
15	A'	926	881	43.09
16	A'	786	747	463.31
17	A'	591	563	27.11
18	A'	364	346	0.00
19	A'	344	328	3.52
20	A'	144	137	0.05
21	A"	3172	3017	51.75
22	A"	3147	2993	0.50
23	A"	3129	2976	18.93
24	A"	1605	1527	8.22
25	A"	1384	1316	0.20
26	A"	1318	1254	0.00
27	A"	1212	1153	0.22
28	A"	955	909	1.53
29	A"	802	763	2.88
30	A"	248	236	0.00
31	A"	185	176	1.91
32	A"	99	95	1.06
33	A"	50i	48i	0.54

Unscaled Zero Point Vibrational Energy (zpe) 23159.0 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 22031.2 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 MP2/3-21G*

A	B	C
0.67411	0.04284	0.04122

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.904	2.301	0.000
C2	-1.524	0.798	0.000
C3	0.000	0.612	0.000
O4	0.218	-0.865	0.000
N5	1.723	-1.080	0.000
O6	1.967	-2.317	0.000
H7	-2.992	2.422	0.000
H8	-1.502	2.799	0.889
H9	-1.502	2.799	-0.889
H10	-1.934	0.301	-0.885
H11	-1.934	0.301	0.885
H12	0.447	1.064	0.893
H13	0.447	1.064	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5499	2.5450	3.8115	4.9585	6.0256	1.0944	1.0956	1.0956	2.1872	2.1872	2.8028	2.8028
C2	1.5499		1.5357	2.4089	3.7515	4.6789	2.1884	2.1897	2.1897	1.0946	1.0946	2.1803	2.1803
C3	2.5450	1.5357		1.4934	2.4150	3.5282	3.4964	2.7980	2.7980	2.1497	2.1497	1.0956	1.0956
O4	3.8115	2.4089	1.4934		1.5203	2.2728	4.5942	4.1445	4.1445	2.6028	2.6028	2.1376	2.1376
N5	4.9585	3.7515	2.4150	1.5203		1.2608	5.8730	5.1224	5.1224	4.0082	4.0082	2.6494	2.6494
O6	6.0256	4.6789	3.5282	2.2728	1.2608		6.8587	6.2448	6.2448	4.7805	4.7805	3.8124	3.8124
H7	1.0944	2.1884	3.4964	4.5942	5.8730	6.8587		1.7756	1.7756	2.5297	2.5297	3.8036	3.8036
H8	1.0956	2.1897	2.7980	4.1445	5.1224	6.2448	1.7756		1.7780	3.0944	2.5356	2.6098	3.1599
H9	1.0956	2.1897	2.7980	4.1445	5.1224	6.2448	1.7756	1.7780		2.5356	3.0944	3.1599	2.6098
H10	2.1872	1.0946	2.1497	2.6028	4.0082	4.7805	2.5297	3.0944	2.5356		1.7694	3.0678	2.5005
H11	2.1872	1.0946	2.1497	2.6028	4.0082	4.7805	2.5297	2.5356	3.0944	1.7694		2.5005	3.0678
H12	2.8028	2.1803	1.0956	2.1376	2.6494	3.8124	3.8036	2.6098	3.1599	3.0678	2.5005		1.7852
H13	2.8028	2.1803	1.0956	2.1376	2.6494	3.8124	3.8036	3.1599	2.6098	2.5005	3.0678	1.7852

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	111.137	C1	C2	H10	110.416
C1	C2	H11	110.416	C2	C1	H7	110.516
C2	C1	H8	110.550	C2	C1	H9	110.550
C2	C3	O4	105.352	C2	C3	H12	110.805
C2	C3	H13	110.805	C3	C2	H10	108.462
C3	C2	H11	108.462	C3	O4	N5	106.516
O4	C3	H12	110.361	O4	C3	H13	110.361
O4	N5	O6	109.259	H7	C1	H8	108.341
H7	C1	H9	108.341	H8	C1	H9	108.465
H10	C2	H11	107.852	H12	C3	H13	109.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-320.584581
Energy at 298.15K	-320.593536
HF Energy	-319.911597
Nuclear repulsion energy	235.556553

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3188	3033	19.22
2	A	3163	3009	34.45
3	A	3147	2994	19.89
4	A	3136	2984	11.21
5	A	3095	2944	18.42
6	A	3090	2940	15.17
7	A	3081	2931	19.15
8	A	1616	1537	7.95
9	A	1602	1524	7.23
10	A	1583	1506	1.98
11	A	1581	1504	2.05
12	A	1489	1416	7.51
13	A	1447	1376	6.35
14	A	1431	1361	3.61
15	A	1359	1292	0.26
16	A	1320	1256	2.07
17	A	1226	1167	0.88
18	A	1177	1119	16.46
19	A	1143	1087	9.79
20	A	1062	1010	9.23
21	A	973	926	46.36
22	A	960	913	28.01
23	A	870	828	2.21
24	A	811	772	11.22
25	A	776	738	417.40
26	A	570	543	17.96
27	A	448	426	13.69
28	A	357	340	4.26
29	A	278	264	3.17
30	A	270	256	3.20
31	A	169	161	0.36
32	A	115	109	1.79
33	A	63	60	0.28

Unscaled Zero Point Vibrational Energy (zpe) 23297.4 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 22162.8 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 MP2/3-21G*

A	B	C
0.23873	0.06664	0.05705

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.178	-0.962	0.190
C2	-1.817	0.449	-0.315
C3	-0.465	0.923	0.224
O4	0.537	-0.026	-0.305
N5	1.831	0.226	0.316
O6	2.686	-0.547	-0.138
H7	-3.147	-1.285	-0.205
H8	-2.233	-0.977	1.286
H9	-1.413	-1.676	-0.128
H10	-1.776	0.458	-1.410
H11	-2.582	1.176	-0.010
H12	-0.236	1.942	-0.110
H13	-0.454	0.902	1.320

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5420	2.5473	2.9140	4.1832	4.8926	1.0953	1.0965	1.0933	2.1770	2.1847	3.5064	2.7786
C2	1.5420		1.5308	2.4018	3.7094	4.6154	2.1880	2.1844	2.1713	1.0957	1.0982	2.1844	2.1765
C3	2.5473	1.5308		1.4787	2.4020	3.4962	3.5002	2.8041	2.7890	2.1460	2.1448	1.0961	1.0963
O4	2.9140	2.4018	1.4787		1.4573	2.2174	3.8944	3.3324	2.5605	2.6086	3.3559	2.1234	2.1179
N5	4.1832	3.7094	2.4020	1.4573		1.2382	5.2284	4.3478	3.7868	4.0054	4.5265	2.7200	2.5867
O6	4.8926	4.6154	3.4962	2.2174	1.2382		5.8799	5.1386	4.2520	4.7469	5.5442	3.8379	3.7534
H7	1.0953	2.1880	3.5002	3.8944	5.2284	5.8799		1.7753	1.7790	2.5237	2.5316	4.3470	3.7891
H8	1.0965	2.1844	2.8041	3.3324	4.3478	5.1386	1.7753		1.7766	3.0879	2.5371	3.8023	2.5876
H9	1.0933	2.1713	2.7890	2.5605	3.7868	4.2520	1.7790	1.7766		2.5155	3.0840	3.8047	3.1083
H10	2.1770	1.0957	2.1460	2.6086	4.0054	4.7469	2.5237	3.0879	2.5155		1.7681	2.5034	3.0657
H11	2.1847	1.0982	2.1448	3.3559	4.5265	5.5442	2.5316	2.5371	3.0840	1.7681		2.4708	2.5245
H12	3.5064	2.1844	1.0961	2.1234	2.7200	3.8379	4.3470	3.8023	3.8047	2.5034	2.4708		1.7814
H13	2.7786	2.1765	1.0963	2.1179	2.5867	3.7534	3.7891	2.5876	3.1083	3.0657	2.5245	1.7814

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	111.984	C1	C2	H10	110.094
C1	C2	H11	110.552	C2	C1	H7	110.985
C2	C1	H8	110.626	C2	C1	H9	109.787
C2	C3	O4	105.878	C2	C3	H12	111.441
C2	C3	H13	110.802	C3	C2	H10	108.449
C3	C2	H11	108.216	C3	O4	N5	109.794
O4	C3	H12	110.227	O4	C3	H13	109.779
O4	N5	O6	110.432	H7	C1	H8	108.182
H7	C1	H9	108.749	H8	C1	H9	108.444
H10	C2	H11	107.403	H12	C3	H13	108.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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