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 MP2/6-311G**

	hartrees
Energy at 0K	-322.847639
Energy at 298.15K
HF Energy	-321.818568
Nuclear repulsion energy	234.270288

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3015	24.12
2	A'	3097	2943	25.95
3	A'	3077	2923	38.13
4	A'	3074	2921	8.06
5	A'	1656	1574	126.30
6	A'	1544	1467	16.45
7	A'	1528	1452	3.15
8	A'	1514	1439	0.93
9	A'	1443	1371	22.01
10	A'	1433	1361	6.16
11	A'	1345	1278	7.36
12	A'	1182	1123	6.77
13	A'	1110	1054	38.25
14	A'	1075	1021	7.37
15	A'	943	896	85.48
16	A'	845	803	493.30
17	A'	663	630	90.92
18	A'	394	374	0.57
19	A'	353	336	4.06
20	A'	156	148	0.38
21	A"	3169	3011	57.67
22	A"	3149	2992	2.64
23	A"	3130	2974	9.27
24	A"	1522	1446	7.89
25	A"	1336	1270	0.10
26	A"	1292	1228	0.40
27	A"	1208	1148	1.23
28	A"	910	865	1.25
29	A"	780	741	1.31
30	A"	242	230	0.03
31	A"	211	201	0.92
32	A"	98	94	1.32
33	A"	56i	53i	0.15

Unscaled Zero Point Vibrational Energy (zpe) 23297.4 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 22137.2 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 MP2/6-311G**

A	B	C
0.71793	0.04540	0.04375

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

Geometric Data calculated at MP2/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.906	2.212	0.000
C2	-1.508	0.735	0.000
C3	0.000	0.573	0.000
O4	0.278	-0.837	0.000
N5	1.675	-1.032	0.000
O6	1.939	-2.187	0.000
H7	-2.993	2.323	0.000
H8	-1.515	2.723	0.885
H9	-1.515	2.723	-0.885
H10	-1.915	0.231	-0.882
H11	-1.915	0.231	0.882
H12	0.439	1.034	0.891
H13	0.439	1.034	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5291	2.5135	3.7503	4.8315	5.8420	1.0927	1.0943	1.0943	2.1683	2.1683	2.7716	2.7716
C2	1.5291		1.5167	2.3795	3.6405	4.5188	2.1738	2.1756	2.1756	1.0945	1.0945	2.1625	2.1625
C3	2.5135	1.5167		1.4374	2.3197	3.3728	3.4669	2.7748	2.7748	2.1361	2.1361	1.0956	1.0956
O4	3.7503	2.3795	1.4374		1.4104	2.1401	4.5480	4.0830	4.0830	2.5938	2.5938	2.0792	2.0792
N5	4.8315	3.6405	2.3197	1.4104		1.1845	5.7483	5.0056	5.0056	3.9065	3.9065	2.5672	2.5672
O6	5.8420	4.5188	3.3728	2.1401	1.1845		6.6827	6.0676	6.0676	4.6343	4.6343	3.6630	3.6630
H7	1.0927	2.1738	3.4669	4.5480	5.7483	6.6827		1.7686	1.7686	2.5130	2.5130	3.7731	3.7731
H8	1.0943	2.1756	2.7748	4.0830	5.0056	6.0676	1.7686		1.7704	3.0809	2.5239	2.5828	3.1348
H9	1.0943	2.1756	2.7748	4.0830	5.0056	6.0676	1.7686	1.7704		2.5239	3.0809	3.1348	2.5828
H10	2.1683	1.0945	2.1361	2.5938	3.9065	4.6343	2.5130	3.0809	2.5239		1.7634	3.0552	2.4881
H11	2.1683	1.0945	2.1361	2.5938	3.9065	4.6343	2.5130	2.5239	3.0809	1.7634		2.4881	3.0552
H12	2.7716	2.1625	1.0956	2.0792	2.5672	3.6630	3.7731	2.5828	3.1348	3.0552	2.4881		1.7828
H13	2.7716	2.1625	1.0956	2.0792	2.5672	3.6630	3.7731	3.1348	2.5828	2.4881	3.0552	1.7828

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	111.226	C1	C2	H10	110.380
C1	C2	H11	110.380	C2	C1	H7	110.923
C2	C1	H8	110.970	C2	C1	H9	110.970
C2	C3	O4	107.286	C2	C3	H12	110.718
C2	C3	H13	110.718	C3	C2	H10	108.706
C3	C2	H11	108.706	C3	O4	N5	109.088
O4	C3	H12	109.601	O4	C3	H13	109.601
O4	N5	O6	110.829	H7	C1	H8	107.933
H7	C1	H9	107.933	H8	C1	H9	107.978
H10	C2	H11	107.335	H12	C3	H13	108.896

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-322.849986
Energy at 298.15K	-322.859070
HF Energy	-321.817738
Nuclear repulsion energy	241.719771

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3020	23.61
2	A	3166	3009	33.63
3	A	3151	2994	22.43
4	A	3134	2978	11.25
5	A	3085	2931	39.10
6	A	3080	2927	11.06
7	A	3078	2925	17.91
8	A	1665	1582	149.40
9	A	1530	1454	8.61
10	A	1521	1445	7.44
11	A	1510	1435	2.87
12	A	1498	1423	2.54
13	A	1438	1366	8.78
14	A	1424	1353	11.40
15	A	1394	1325	1.07
16	A	1322	1256	5.00
17	A	1311	1246	8.16
18	A	1205	1145	12.25
19	A	1138	1081	11.13
20	A	1117	1061	31.70
21	A	1024	973	10.66
22	A	943	896	62.36
23	A	902	857	1.78
24	A	832	791	333.42
25	A	788	748	113.35
26	A	607	577	85.01
27	A	456	433	19.39
28	A	391	372	3.45
29	A	283	269	2.06
30	A	258	245	1.20
31	A	184	175	0.43
32	A	114	108	0.95
33	A	56	53	0.06

Unscaled Zero Point Vibrational Energy (zpe) 23390.6 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 22225.8 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 MP2/6-311G**

A	B	C
0.25509	0.06854	0.05886

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.161	-0.931	0.183
C2	-1.758	0.458	-0.310
C3	-0.409	0.900	0.222
O4	0.561	-0.027	-0.299
N5	1.781	0.210	0.316
O6	2.571	-0.554	-0.141
H7	-3.143	-1.214	-0.206
H8	-2.211	-0.953	1.276
H9	-1.433	-1.678	-0.140
H10	-1.728	0.480	-1.404
H11	-2.496	1.204	0.008
H12	-0.154	1.910	-0.113
H13	-0.385	0.863	1.316

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5277	2.5341	2.9084	4.1055	4.7576	1.0934	1.0948	1.0920	2.1674	2.1683	3.4910	2.7672
C2	1.5277		1.5159	2.3700	3.6025	4.4489	2.1733	2.1707	2.1676	1.0951	1.0963	2.1729	2.1666
C3	2.5341	1.5159		1.4395	2.2978	3.3350	3.4819	2.7913	2.7974	2.1349	2.1198	1.0945	1.0953
O4	2.9084	2.3700	1.4395		1.3861	2.0832	3.8904	3.3200	2.5939	2.5920	3.3104	2.0740	2.0727
N5	4.1055	3.6025	2.2978	1.3861		1.1896	5.1516	4.2669	3.7552	3.9167	4.4016	2.6113	2.4730
O6	4.7576	4.4489	3.3350	2.0832	1.1896		5.7516	5.0029	4.1587	4.5980	5.3650	3.6738	3.5864
H7	1.0934	2.1733	3.4819	3.8904	5.1516	5.7516		1.7707	1.7724	2.5114	2.5126	4.3246	3.7735
H8	1.0948	2.1707	2.7913	3.3200	4.2669	5.0029	1.7707		1.7711	3.0778	2.5186	3.7892	2.5758
H9	1.0920	2.1676	2.7974	2.5939	3.7552	4.1587	1.7724	1.7711		2.5185	3.0757	3.8098	3.1109
H10	2.1674	1.0951	2.1349	2.5920	3.9167	4.5980	2.5114	3.0778	2.5185		1.7634	2.4880	3.0577
H11	2.1683	1.0963	2.1198	3.3104	4.4016	5.3650	2.5126	2.5186	3.0757	1.7634		2.4490	2.5069
H12	3.4910	2.1729	1.0945	2.0740	2.6113	3.6738	4.3246	3.7892	3.8098	2.4880	2.4490		1.7862
H13	2.7672	2.1666	1.0953	2.0727	2.4730	3.5864	3.7735	2.5758	3.1109	3.0577	2.5069	1.7862

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	112.728	C1	C2	H10	110.363
C1	C2	H11	110.361	C2	C1	H7	110.936
C2	C1	H8	110.642	C2	C1	H9	110.560
C2	C3	O4	106.595	C2	C3	H12	111.676
C2	C3	H13	111.121	C3	C2	H10	108.632
C3	C2	H11	107.393	C3	O4	N5	108.809
O4	C3	H12	109.104	O4	C3	H13	108.950
O4	N5	O6	107.709	H7	C1	H8	108.038
H7	C1	H9	108.393	H8	C1	H9	108.174
H10	C2	H11	107.162	H12	C3	H13	109.311

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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