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	hartrees
Energy at 0K	-320.644654
Energy at 298.15K
HF Energy	-319.906004
Nuclear repulsion energy	225.354832

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3103	3010
2	A'	3054	2962
3	A'	3028	2936
4	A'	3022	2931
5	A'	1592	1544
6	A'	1583	1535
7	A'	1573	1525
8	A'	1478	1433
9	A'	1424	1381
10	A'	1365	1323
11	A'	1165	1130
12	A'	1137	1103
13	A'	1016	985
14	A'	971	942
15	A'	909	882
16	A'	746	723
17	A'	559	543
18	A'	349	338
19	A'	336	326
20	A'	144	140
21	A"	3109	3016
22	A"	3085	2992
23	A"	3064	2972
24	A"	1583	1536
25	A"	1364	1323
26	A"	1298	1259
27	A"	1192	1156
28	A"	942	913
29	A"	792	768
30	A"	243	235
31	A"	188	183
32	A"	105	102
33	A"	48i	47i

Atom	x (Å)	y (Å)	z (Å)
C1	-1.873	2.348	0.000
C2	-1.526	0.831	0.000
C3	0.000	0.611	0.000
O4	0.188	-0.876	0.000
N5	1.722	-1.119	0.000
O6	1.961	-2.357	0.000
H7	-2.961	2.494	0.000
H8	-1.457	2.838	0.893
H9	-1.457	2.838	-0.893
H10	-1.948	0.340	-0.888
H11	-1.948	0.340	0.888
H12	0.457	1.057	0.896
H13	0.457	1.057	-0.896

	C1	C2	C3	O4	N5	O6	H7	H8	H9	H10	H11	H12	H13
C1		1.5560	2.5538	3.8264	4.9940	6.0692	1.0985	1.1001	1.1001	2.1962	2.1962	2.8101	2.8101
C2	1.5560		1.5418	2.4192	3.7885	4.7249	2.1972	2.1980	2.1980	1.0990	1.0990	2.1878	2.1878
C3	2.5538	1.5418		1.4995	2.4412	3.5579	3.5094	2.8069	2.8069	2.1585	2.1585	1.1002	1.1002
O4	3.8264	2.4192	1.4995		1.5533	2.3102	4.6131	4.1595	4.1595	2.6143	2.6143	2.1478	2.1478
N5	4.9940	3.7885	2.4412	1.5533		1.2614	5.9154	5.1539	5.1539	4.0489	4.0489	2.6716	2.6716
O6	6.0692	4.7249	3.5579	2.3102	1.2614		6.9116	6.2828	6.2828	4.8325	4.8325	3.8370	3.8370
H7	1.0985	2.1972	3.5094	4.6131	5.9154	6.9116		1.7826	1.7826	2.5405	2.5405	3.8150	3.8150
H8	1.1001	2.1980	2.8069	4.1595	5.1539	6.2828	1.7826		1.7854	3.1066	2.5454	2.6147	3.1681
H9	1.1001	2.1980	2.8069	4.1595	5.1539	6.2828	1.7826	1.7854		2.5454	3.1066	3.1681	2.6147
H10	2.1962	1.0990	2.1585	2.6143	4.0489	4.8325	2.5405	3.1066	2.5454		1.7766	3.0795	2.5098
H11	2.1962	1.0990	2.1585	2.6143	4.0489	4.8325	2.5405	2.5454	3.1066	1.7766		2.5098	3.0795
H12	2.8101	2.1878	1.1002	2.1478	2.6716	3.8370	3.8150	2.6147	3.1681	3.0795	2.5098		1.7924
H13	2.8101	2.1878	1.1002	2.1478	2.6716	3.8370	3.8150	3.1681	2.6147	2.5098	3.0795	1.7924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.053	C1	C2	H10	110.438
C1	C2	H11	110.438	C2	C1	H7	110.548
C2	C1	H8	110.519	C2	C1	H9	110.519
C2	C3	O4	105.385	C2	C3	H12	110.698
C2	C3	H13	110.698	C3	C2	H10	108.480
C3	C2	H11	108.480	C3	O4	N5	106.181
O4	C3	H12	110.467	O4	C3	H13	110.467
O4	N5	O6	109.895	H7	C1	H8	108.350
H7	C1	H9	108.350	H8	C1	H9	108.481
H10	C2	H11	107.860	H12	C3	H13	109.093

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

using model chemistry: MP4/3-21G

States and conformations

	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: MP4/3-21G

States and conformations

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