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	hartrees
Energy at 0K	-49.137672
Energy at 298.15K	-49.142140
Nuclear repulsion energy	66.821075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3087	8.16
2	A'	3017	2940	14.42
3	A'	1497	1459	69.85
4	A'	1493	1454	58.23
5	A'	1429	1392	29.87
6	A'	1159	1129	0.11
7	A'	941	917	142.30
8	A'	806	786	67.71
9	A'	650	634	66.38
10	A'	305	297	3.33
11	A"	3121	3042	27.04
12	A"	1480	1442	13.61
13	A"	1130	1102	0.48
14	A"	340	331	4.89
15	A"	148	145	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	1.384	0.356	0.000
O2	0.000	0.913	0.000
H3	2.016	1.244	0.000
H4	1.548	-0.251	0.897
H5	1.548	-0.251	-0.897
N6	-1.091	-0.044	0.000
O7	-0.723	-1.233	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4920	1.0904	1.0950	1.0950	2.5071	2.6389
O2	1.4920		2.0430	2.1346	2.1346	1.4512	2.2646
H3	1.0904	2.0430		1.8053	1.8053	3.3634	3.6931
H4	1.0950	2.1346	1.8053		1.7931	2.7951	2.6318
H5	1.0950	2.1346	1.8053	1.7931		2.7951	2.6318
N6	2.5071	1.4512	3.3634	2.7951	2.7951		1.2448
O7	2.6389	2.2646	3.6931	2.6318	2.6318	1.2448

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	116.811	O2	C1	H3	103.484
O2	C1	H4	110.252	O2	C1	H5	110.252
O2	N6	O7	114.058	H3	C1	H4	111.393
H3	C1	H5	111.393	H4	C1	H5	109.915

All results from a given calculation for CH₃ONO (Methyl nitrite)

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	C	-0.351
2	O	-0.210
3	H	0.193
4	H	0.184
5	H	0.184
6	N	0.151
7	O	-0.151

	x	y	z	Total
	2.708	0.100	0.000	2.710
CHELPG
AIM
ESP

	x	y	z
x	5.411	-1.899	0.000
y	-1.899	4.310	0.000
z	0.000	0.000	2.318

<r²>	58.277
(<r²>)^1/2	7.634

All results from a given calculation for CH3ONO (Methyl nitrite)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃ONO (Methyl nitrite)