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	-322.737990
Energy at 298.15K
HF Energy	-321.742988
Nuclear repulsion energy	233.870237

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'	3236	3024	21.84
2	A'	3150	2944	22.81
3	A'	3133	2928	22.27
4	A'	3124	2919	19.95
5	A'	1628	1522	95.44
6	A'	1579	1475	19.18
7	A'	1568	1465	1.90
8	A'	1554	1452	1.48
9	A'	1471	1375	0.88
10	A'	1460	1364	28.67
11	A'	1366	1276	14.05
12	A'	1193	1115	5.31
13	A'	1108	1035	21.33
14	A'	1080	1009	21.32
15	A'	956	894	84.79
16	A'	863	806	501.18
17	A'	664	621	50.46
18	A'	396	370	0.06
19	A'	357	333	2.75
20	A'	157	147	0.34
21	A"	3230	3018	47.50
22	A"	3208	2998	8.71
23	A"	3186	2977	11.04
24	A"	1564	1461	6.67
25	A"	1359	1270	0.00
26	A"	1305	1219	0.07
27	A"	1222	1142	0.98
28	A"	925	864	1.29
29	A"	783	732	1.39
30	A"	249	233	0.03
31	A"	214	200	1.07
32	A"	104	97	1.34
33	A"	58i	54i	0.14

Unscaled Zero Point Vibrational Energy (zpe) 23667.3 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 22114.7 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
0.71896	0.04528	0.04364

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	-1.921	2.200	0.000
C2	-1.505	0.735	0.000
C3	0.000	0.586	0.000
O4	0.281	-0.832	0.000
N5	1.682	-1.024	0.000
O6	1.944	-2.196	0.000
H7	-3.004	2.294	0.000
H8	-1.541	2.715	0.881
H9	-1.541	2.715	-0.881
H10	-1.905	0.226	-0.876
H11	-1.905	0.226	0.876
H12	0.441	1.045	0.886
H13	0.441	1.045	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5235	2.5095	3.7471	4.8350	5.8535	1.0871	1.0887	1.0887	2.1599	2.1599	2.7750	2.7750
C2	1.5235		1.5120	2.3751	3.6397	4.5254	2.1635	2.1680	2.1680	1.0894	1.0894	2.1602	2.1602
C3	2.5095	1.5120		1.4448	2.3280	3.3935	3.4561	2.7726	2.7726	2.1277	2.1277	1.0908	1.0908
O4	3.7471	2.3751	1.4448		1.4144	2.1509	4.5345	4.0838	4.0838	2.5817	2.5817	2.0810	2.0810
N5	4.8350	3.6397	2.3280	1.4144		1.2013	5.7419	5.0147	5.0147	3.8986	3.8986	2.5695	2.5695
O6	5.8535	4.5254	3.3935	2.1509	1.2013		6.6815	6.0863	6.0863	4.6311	4.6311	3.6802	3.6802
H7	1.0871	2.1635	3.4561	4.5345	5.7419	6.6815		1.7587	1.7587	2.5005	2.5005	3.7705	3.7705
H8	1.0887	2.1680	2.7726	4.0838	5.0147	6.0863	1.7587		1.7610	3.0685	2.5160	2.5928	3.1372
H9	1.0887	2.1680	2.7726	4.0838	5.0147	6.0863	1.7587	1.7610		2.5160	3.0685	3.1372	2.5928
H10	2.1599	1.0894	2.1277	2.5817	3.8986	4.6311	2.5005	3.0685	2.5160		1.7521	3.0463	2.4852
H11	2.1599	1.0894	2.1277	2.5817	3.8986	4.6311	2.5005	2.5160	3.0685	1.7521		2.4852	3.0463
H12	2.7750	2.1602	1.0908	2.0810	2.5695	3.6802	3.7705	2.5928	3.1372	3.0463	2.4852		1.7716
H13	2.7750	2.1602	1.0908	2.0810	2.5695	3.6802	3.7705	3.1372	2.5928	2.4852	3.0463	1.7716

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	111.527	C1	C2	H10	110.403
C1	C2	H11	110.403	C2	C1	H7	110.830
C2	C1	H8	111.096	C2	C1	H9	111.096
C2	C3	O4	106.865	C2	C3	H12	111.161
C2	C3	H13	111.161	C3	C2	H10	108.663
C3	C2	H11	108.663	C3	O4	N5	109.009
O4	C3	H12	109.517	O4	C3	H13	109.517
O4	N5	O6	110.366	H7	C1	H8	107.859
H7	C1	H9	107.859	H8	C1	H9	107.958
H10	C2	H11	107.050	H12	C3	H13	108.596

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	-322.740601
Energy at 298.15K	-322.749728
HF Energy	-321.742474
Nuclear repulsion energy	241.752862

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	3243	3030	21.26
2	A	3230	3018	28.55
3	A	3207	2996	21.36
4	A	3190	2981	11.41
5	A	3136	2930	19.41
6	A	3136	2930	33.94
7	A	3131	2926	9.69
8	A	1636	1528	124.21
9	A	1571	1468	7.23
10	A	1563	1460	6.02
11	A	1547	1446	1.06
12	A	1539	1438	1.92
13	A	1472	1376	4.83
14	A	1445	1350	15.33
15	A	1422	1329	4.84
16	A	1343	1255	1.30
17	A	1323	1236	10.47
18	A	1223	1143	13.63
19	A	1152	1076	5.73
20	A	1120	1047	31.40
21	A	1027	960	16.46
22	A	958	895	62.80
23	A	910	851	1.55
24	A	847	791	373.79
25	A	801	748	71.00
26	A	615	575	48.08
27	A	463	433	13.47
28	A	391	365	3.73
29	A	290	271	1.57
30	A	261	244	1.22
31	A	188	176	0.33
32	A	114	107	0.96
33	A	62	58	0.05

Unscaled Zero Point Vibrational Energy (zpe) 23778.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 22218.7 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
0.24959	0.06973	0.05941

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	-2.158	-0.931	0.186
C2	-1.761	0.451	-0.311
C3	-0.419	0.903	0.218
O4	0.558	-0.027	-0.297
N5	1.784	0.218	0.319
O6	2.579	-0.556	-0.142
H7	-3.132	-1.217	-0.203
H8	-2.211	-0.949	1.273
H9	-1.432	-1.675	-0.130
H10	-1.728	0.467	-1.400
H11	-2.499	1.193	-0.003
H12	-0.168	1.908	-0.120
H13	-0.393	0.879	1.308

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5217	2.5274	2.9022	4.1073	4.7631	1.0876	1.0889	1.0863	2.1575	2.1594	3.4801	2.7655
C2	1.5217		1.5115	2.3673	3.6073	4.4585	2.1627	2.1621	2.1588	1.0897	1.0911	2.1665	2.1621
C3	2.5274	1.5115		1.4435	2.3085	3.3533	3.4691	2.7847	2.7910	2.1269	2.1126	1.0899	1.0904
O4	2.9022	2.3673	1.4435		1.3938	2.0953	3.8781	3.3137	2.5881	2.5858	3.3047	2.0750	2.0736
N5	4.1073	3.6073	2.3085	1.3938		1.2017	5.1474	4.2693	3.7576	3.9180	4.4044	2.6194	2.4800
O6	4.7631	4.4585	3.3533	2.0953	1.2017		5.7501	5.0104	4.1641	4.6026	5.3732	3.6909	3.6045
H7	1.0876	2.1627	3.4691	3.8781	5.1474	5.7501		1.7606	1.7625	2.4984	2.4997	4.3080	3.7655
H8	1.0889	2.1621	2.7847	3.3137	4.2693	5.0104	1.7606		1.7618	3.0637	2.5100	3.7784	2.5782
H9	1.0863	2.1588	2.7910	2.5881	3.7576	4.1641	1.7625	1.7618		2.5073	3.0624	3.7989	3.1090
H10	2.1575	1.0897	2.1269	2.5858	3.9180	4.6026	2.4984	3.0637	2.5073		1.7532	2.4797	3.0474
H11	2.1594	1.0911	2.1126	3.3047	4.4044	5.3732	2.4997	2.5100	3.0624	1.7532		2.4410	2.5012
H12	3.4801	2.1665	1.0899	2.0750	2.6194	3.6909	4.3080	3.7784	3.7989	2.4797	2.4410		1.7745
H13	2.7655	2.1621	1.0904	2.0736	2.4800	3.6045	3.7655	2.5782	3.1090	3.0474	2.5012	1.7745

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	112.864	C1	C2	H10	110.321
C1	C2	H11	110.390	C2	C1	H7	110.867
C2	C1	H8	110.737	C2	C1	H9	110.629
C2	C3	O4	106.449	C2	C3	H12	111.756
C2	C3	H13	111.370	C3	C2	H10	108.615
C3	C2	H11	107.426	C3	O4	N5	108.892
O4	C3	H12	109.187	O4	C3	H13	109.049
O4	N5	O6	107.435	H7	C1	H8	107.982
H7	C1	H9	108.341	H8	C1	H9	108.183
H10	C2	H11	107.009	H12	C3	H13	108.956

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)