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=FULL/6-31G

	hartrees
Energy at 0K	-322.241243
Energy at 298.15K
HF Energy	-321.556323
Nuclear repulsion energy	227.013232

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=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	2995	30.94
2	A'	3081	2927	25.13
3	A'	3062	2909	34.08
4	A'	3059	2907	10.82
5	A'	1591	1511	5.54
6	A'	1577	1498	2.69
7	A'	1570	1491	3.11
8	A'	1489	1415	4.46
9	A'	1454	1381	0.31
10	A'	1399	1329	31.79
11	A'	1368	1300	77.80
12	A'	1179	1121	0.42
13	A'	1073	1020	2.54
14	A'	987	937	48.60
15	A'	939	892	20.28
16	A'	691	656	331.30
17	A'	560	532	229.91
18	A'	353	335	1.22
19	A'	327	311	35.56
20	A'	144	137	0.68
21	A"	3149	2992	78.46
22	A"	3129	2973	2.84
23	A"	3113	2957	8.19
24	A"	1575	1496	7.85
25	A"	1362	1294	0.11
26	A"	1309	1244	0.00
27	A"	1209	1149	0.80
28	A"	940	893	1.31
29	A"	793	753	2.01
30	A"	239	227	0.00
31	A"	191	181	2.48
32	A"	97	93	1.52
33	A"	60i	57i	0.93

Unscaled Zero Point Vibrational Energy (zpe) 23049.1 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 21899.0 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=FULL/6-31G

A	B	C
0.68620	0.04249	0.04094

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.901	2.317	0.000
C2	-1.519	0.819	0.000
C3	0.000	0.619	0.000
O4	0.228	-0.854	0.000
N5	1.730	-1.123	0.000
O6	1.943	-2.335	0.000
H7	-2.992	2.438	0.000
H8	-1.504	2.826	0.890
H9	-1.504	2.826	-0.890
H10	-1.939	0.318	-0.884
H11	-1.939	0.318	0.884
H12	0.462	1.059	0.895
H13	0.462	1.059	-0.895

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5469	2.5496	3.8199	5.0027	6.0348	1.0977	1.0994	1.0994	2.1862	2.1862	2.8235	2.8235
C2	1.5469		1.5320	2.4184	3.7852	4.6825	2.1893	2.1962	2.1962	1.0992	1.0992	2.1873	2.1873
C3	2.5496	1.5320		1.4905	2.4553	3.5352	3.5019	2.8156	2.8156	2.1520	2.1520	1.0993	1.0993
O4	3.8199	2.4184	1.4905		1.5265	2.2657	4.6049	4.1637	4.1637	2.6173	2.6173	2.1251	2.1251
N5	5.0027	3.7852	2.4553	1.5265		1.2301	5.9147	5.1818	5.1818	4.0400	4.0400	2.6777	2.6777
O6	6.0348	4.6825	3.5352	2.2657	1.2301		6.8652	6.2696	6.2696	4.7840	4.7840	3.8091	3.8091
H7	1.0977	2.1893	3.5019	4.6049	5.9147	6.8652		1.7771	1.7771	2.5265	2.5265	3.8260	3.8260
H8	1.0994	2.1962	2.8156	4.1637	5.1818	6.2696	1.7771		1.7801	3.1026	2.5453	2.6440	3.1901
H9	1.0994	2.1962	2.8156	4.1637	5.1818	6.2696	1.7771	1.7801		2.5453	3.1026	3.1901	2.6440
H10	2.1862	1.0992	2.1520	2.6173	4.0400	4.7840	2.5265	3.1026	2.5453		1.7681	3.0789	2.5130
H11	2.1862	1.0992	2.1520	2.6173	4.0400	4.7840	2.5265	2.5453	3.1026	1.7681		2.5130	3.0789
H12	2.8235	2.1873	1.0993	2.1251	2.6777	3.8091	3.8260	2.6440	3.1901	3.0789	2.5130		1.7898
H13	2.8235	2.1873	1.0993	2.1251	2.6777	3.8091	3.8260	3.1901	2.6440	2.5130	3.0789	1.7898

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	111.806	C1	C2	H10	110.274
C1	C2	H11	110.274	C2	C1	H7	110.602
C2	C1	H8	111.043	C2	C1	H9	111.043
C2	C3	O4	106.279	C2	C3	H12	111.401
C2	C3	H13	111.401	C3	C2	H10	108.630
C3	C2	H11	108.630	C3	O4	N5	108.936
O4	C3	H12	109.356	O4	C3	H13	109.356
O4	N5	O6	110.090	H7	C1	H8	107.964
H7	C1	H9	107.964	H8	C1	H9	108.101
H10	C2	H11	107.086	H12	C3	H13	108.990

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-322.243499
Energy at 298.15K	-322.252311
HF Energy	-321.555964
Nuclear repulsion energy	234.405049

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=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3004	29.28
2	A	3144	2987	43.73
3	A	3133	2977	27.30
4	A	3109	2954	13.30
5	A	3063	2910	14.80
6	A	3060	2908	39.07
7	A	3053	2901	14.92
8	A	1583	1504	8.07
9	A	1573	1494	7.69
10	A	1560	1483	3.17
11	A	1558	1480	0.56
12	A	1485	1411	5.51
13	A	1445	1373	1.02
14	A	1432	1361	1.03
15	A	1402	1332	103.69
16	A	1344	1277	0.17
17	A	1307	1242	5.55
18	A	1215	1155	11.29
19	A	1146	1089	4.47
20	A	1098	1044	9.44
21	A	964	916	41.64
22	A	950	903	22.25
23	A	884	840	4.57
24	A	811	771	6.17
25	A	683	648	322.35
26	A	534	508	107.34
27	A	409	389	113.82
28	A	350	333	0.65
29	A	270	256	9.46
30	A	245	233	2.25
31	A	173	164	0.79
32	A	111	105	2.05
33	A	58	55	0.61

Unscaled Zero Point Vibrational Energy (zpe) 23157.2 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 22001.7 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=FULL/6-31G

A	B	C
0.24124	0.06418	0.05528

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.235	-0.950	0.185
C2	-1.817	0.449	-0.321
C3	-0.462	0.919	0.226
O4	0.566	-0.017	-0.285
N5	1.854	0.213	0.311
O6	2.701	-0.556	-0.142
H7	-3.215	-1.235	-0.219
H8	-2.305	-0.965	1.282
H9	-1.503	-1.707	-0.122
H10	-1.773	0.457	-1.419
H11	-2.570	1.198	-0.026
H12	-0.220	1.935	-0.114
H13	-0.447	0.903	1.325

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5446	2.5758	2.9889	4.2526	4.9625	1.0984	1.1000	1.0967	2.1830	2.1834	3.5315	2.8153
C2	1.5446		1.5342	2.4280	3.7321	4.6321	2.1914	2.1926	2.1878	1.0998	1.1021	2.1914	2.1884
C3	2.5758	1.5342		1.4811	2.4231	3.5103	3.5239	2.8394	2.8466	2.1537	2.1406	1.0987	1.0993
O4	2.9889	2.4280	1.4811		1.4377	2.2073	3.9732	3.4055	2.6770	2.6427	3.3726	2.1114	2.1125
N5	4.2526	3.7321	2.4231	1.4377		1.2309	5.2987	4.4304	3.8920	4.0263	4.5446	2.7293	2.6075
O6	4.9625	4.6321	3.5103	2.2073	1.2309		5.9561	5.2211	4.3597	4.7626	5.5567	3.8399	3.7676
H7	1.0984	2.1914	3.5239	3.9732	5.2987	5.9561		1.7767	1.7784	2.5266	2.5243	4.3630	3.8233
H8	1.1000	2.1926	2.8394	3.4055	4.4304	5.2211	1.7767		1.7793	3.0994	2.5415	3.8354	2.6349
H9	1.0967	2.1878	2.8466	2.6770	3.8920	4.3597	1.7784	1.7793		2.5379	3.0959	3.8622	3.1658
H10	2.1830	1.0998	2.1537	2.6427	4.0263	4.7626	2.5266	3.0994	2.5379		1.7678	2.5104	3.0802
H11	2.1834	1.1021	2.1406	3.3726	4.5446	5.5567	2.5243	2.5415	3.0959	1.7678		2.4645	2.5330
H12	3.5315	2.1914	1.0987	2.1114	2.7293	3.8399	4.3630	3.8354	3.8622	2.5104	2.4645		1.7855
H13	2.8153	2.1884	1.0993	2.1125	2.6075	3.7676	3.8233	2.6349	3.1658	3.0802	2.5330	1.7855

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	113.568	C1	C2	H10	110.147
C1	C2	H11	110.043	C2	C1	H7	110.887
C2	C1	H8	110.888	C2	C1	H9	110.707
C2	C3	O4	107.248	C2	C3	H12	111.603
C2	C3	H13	111.321	C3	C2	H10	108.573
C3	C2	H11	107.443	C3	O4	N5	112.224
O4	C3	H12	108.956	O4	C3	H13	109.004
O4	N5	O6	111.377	H7	C1	H8	107.836
H7	C1	H9	108.221	H8	C1	H9	108.188
H10	C2	H11	106.808	H12	C3	H13	108.649

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G

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=FULL/6-31G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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