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/3-21G

	hartrees
Energy at 0K	-320.591628
Energy at 298.15K
HF Energy	-319.910761
Nuclear repulsion energy	226.962714

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3021	23.30
2	A'	3114	2973	15.88
3	A'	3085	2946	27.24
4	A'	3083	2943	9.00
5	A'	1618	1545	7.48
6	A'	1605	1532	2.80
7	A'	1594	1522	3.44
8	A'	1498	1430	7.02
9	A'	1446	1381	9.49
10	A'	1385	1323	4.35
11	A'	1182	1129	5.73
12	A'	1156	1104	8.23
13	A'	1036	990	4.56
14	A'	995	950	36.66
15	A'	927	885	42.95
16	A'	786	750	463.05
17	A'	592	565	27.10
18	A'	364	347	0.00
19	A'	345	329	3.54
20	A'	144	138	0.05
21	A"	3172	3029	51.49
22	A"	3147	3005	0.50
23	A"	3129	2988	18.92
24	A"	1605	1532	8.26
25	A"	1384	1321	0.20
26	A"	1318	1259	0.00
27	A"	1213	1158	0.22
28	A"	955	912	1.53
29	A"	802	766	2.90
30	A"	249	237	0.00
31	A"	185	177	1.91
32	A"	100	95	1.06
33	A"	50i	48i	0.54

Unscaled Zero Point Vibrational Energy (zpe) 23162.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 22115.8 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=FULL/3-21G

A	B	C
0.67434	0.04285	0.04124

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.903	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	1.966	-2.317	0.000
H7	-2.991	2.422	0.000
H8	-1.501	2.799	0.889
H9	-1.501	2.799	-0.889
H10	-1.934	0.301	-0.885
H11	-1.934	0.301	0.885
H12	0.447	1.063	0.892
H13	0.447	1.063	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5496	2.5445	3.8107	4.9575	6.0246	1.0943	1.0955	1.0955	2.1869	2.1869	2.8022	2.8022
C2	1.5496		1.5353	2.4084	3.7508	4.6782	2.1881	2.1894	2.1894	1.0944	1.0944	2.1799	2.1799
C3	2.5445	1.5353		1.4930	2.4146	3.5277	3.4958	2.7975	2.7975	2.1493	2.1493	1.0955	1.0955
O4	3.8107	2.4084	1.4930		1.5201	2.2726	4.5934	4.1436	4.1436	2.6023	2.6023	2.1372	2.1372
N5	4.9575	3.7508	2.4146	1.5201		1.2607	5.8719	5.1213	5.1213	4.0075	4.0075	2.6489	2.6489
O6	6.0246	4.6782	3.5277	2.2726	1.2607		6.8578	6.2438	6.2438	4.7799	4.7799	3.8118	3.8118
H7	1.0943	2.1881	3.4958	4.5934	5.8719	6.8578		1.7753	1.7753	2.5294	2.5294	3.8029	3.8029
H8	1.0955	2.1894	2.7975	4.1436	5.1213	6.2438	1.7753		1.7777	3.0939	2.5352	2.6092	3.1593
H9	1.0955	2.1894	2.7975	4.1436	5.1213	6.2438	1.7753	1.7777		2.5352	3.0939	3.1593	2.6092
H10	2.1869	1.0944	2.1493	2.6023	4.0075	4.7799	2.5294	3.0939	2.5352		1.7691	3.0673	2.5001
H11	2.1869	1.0944	2.1493	2.6023	4.0075	4.7799	2.5294	2.5352	3.0939	1.7691		2.5001	3.0673
H12	2.8022	2.1799	1.0955	2.1372	2.6489	3.8118	3.8029	2.6092	3.1593	3.0673	2.5001		1.7849
H13	2.8022	2.1799	1.0955	2.1372	2.6489	3.8118	3.8029	3.1593	2.6092	2.5001	3.0673	1.7849

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	110.417
C1	C2	H11	110.417	C2	C1	H7	110.525
C2	C1	H8	110.553	C2	C1	H9	110.553
C2	C3	O4	105.355	C2	C3	H12	110.804
C2	C3	H13	110.804	C3	C2	H10	108.463
C3	C2	H11	108.463	C3	O4	N5	106.515
O4	C3	H12	110.365	O4	C3	H13	110.365
O4	N5	O6	109.267	H7	C1	H8	108.337
H7	C1	H9	108.337	H8	C1	H9	108.460
H10	C2	H11	107.848	H12	C3	H13	109.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-320.594968
Energy at 298.15K	-320.603939
HF Energy	-319.911666
Nuclear repulsion energy	235.597175

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3045	19.11
2	A	3163	3020	34.23
3	A	3147	3005	19.73
4	A	3137	2995	11.31
5	A	3095	2955	18.33
6	A	3091	2951	15.07
7	A	3082	2942	19.18
8	A	1616	1543	7.99
9	A	1602	1530	7.26
10	A	1583	1512	1.97
11	A	1581	1509	2.09
12	A	1489	1422	7.56
13	A	1447	1381	6.39
14	A	1431	1366	3.55
15	A	1359	1297	0.26
16	A	1321	1261	2.08
17	A	1227	1171	0.88
18	A	1177	1124	16.41
19	A	1143	1091	9.82
20	A	1062	1014	9.30
21	A	973	929	46.96
22	A	960	917	27.60
23	A	871	831	2.21
24	A	811	775	10.99
25	A	776	741	417.29
26	A	571	545	17.99
27	A	448	428	13.70
28	A	358	341	4.27
29	A	278	265	3.17
30	A	270	258	3.21
31	A	169	161	0.36
32	A	115	110	1.79
33	A	63	60	0.28

Unscaled Zero Point Vibrational Energy (zpe) 23301.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 22247.8 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=FULL/3-21G

A	B	C
0.23880	0.06667	0.05707

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.177	-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	-3.146	-1.285	-0.205
H8	-2.232	-0.977	1.285
H9	-1.412	-1.675	-0.128
H10	-1.775	0.457	-1.410
H11	-2.582	1.175	-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		1.5417	2.5466	2.9129	4.1820	4.8914	1.0952	1.0963	1.0932	2.1766	2.1844	3.5057	2.7779
C2	1.5417		1.5305	2.4012	3.7087	4.6147	2.1877	2.1840	2.1709	1.0955	1.0980	2.1840	2.1762
C3	2.5466	1.5305		1.4784	2.4017	3.4958	3.4994	2.8034	2.7882	2.1456	2.1446	1.0960	1.0962
O4	2.9129	2.4012	1.4784		1.4572	2.2173	3.8932	3.3313	2.5593	2.6079	3.3552	2.1231	2.1176
N5	4.1820	3.7087	2.4017	1.4572		1.2381	5.2271	4.3465	3.7854	4.0046	4.5258	2.7196	2.5862
O6	4.8914	4.6147	3.4958	2.2173	1.2381		5.8785	5.1373	4.2505	4.7461	5.5435	3.8375	3.7529
H7	1.0952	2.1877	3.4994	3.8932	5.2271	5.8785		1.7750	1.7788	2.5234	2.5313	4.3463	3.7883
H8	1.0963	2.1840	2.8034	3.3313	4.3465	5.1373	1.7750		1.7763	3.0875	2.5367	3.8015	2.5868
H9	1.0932	2.1709	2.7882	2.5593	3.7854	4.2505	1.7788	1.7763		2.5150	3.0835	3.8037	3.1073
H10	2.1766	1.0955	2.1456	2.6079	4.0046	4.7461	2.5234	3.0875	2.5150		1.7679	2.5030	3.0653
H11	2.1844	1.0980	2.1446	3.3552	4.5258	5.5435	2.5313	2.5367	3.0835	1.7679		2.4705	2.5242
H12	3.5057	2.1840	1.0960	2.1231	2.7196	3.8375	4.3463	3.8015	3.8037	2.5030	2.4705		1.7812
H13	2.7779	2.1762	1.0962	2.1176	2.5862	3.7529	3.7883	2.5868	3.1073	3.0653	2.5242	1.7812

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	111.971	C1	C2	H10	110.096
C1	C2	H11	110.555	C2	C1	H7	110.990
C2	C1	H8	110.627	C2	C1	H9	109.784
C2	C3	O4	105.870	C2	C3	H12	111.446
C2	C3	H13	110.803	C3	C2	H10	108.449
C3	C2	H11	108.223	C3	O4	N5	109.789
O4	C3	H12	110.229	O4	C3	H13	109.779
O4	N5	O6	110.436	H7	C1	H8	108.181
H7	C1	H9	108.749	H8	C1	H9	108.442
H10	C2	H11	107.405	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=FULL/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=FULL/3-21G

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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