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	hartrees
Energy at 0K	-244.970816
Energy at 298.15K	-244.975266
HF Energy	-244.970816
Nuclear repulsion energy	121.761732

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3061	8.61
2	A'	2979	2940	17.67
3	A'	1661	1639	202.69
4	A'	1457	1438	4.41
5	A'	1408	1389	4.38
6	A'	1151	1136	0.09
7	A'	949	937	60.21
8	A'	820	809	47.14
9	A'	516	509	175.61
10	A'	326	322	0.15
11	A"	3048	3008	21.70
12	A"	1446	1428	9.48
13	A"	1128	1113	0.53
14	A"	362	357	1.84
15	A"	161	159	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.331	0.360	0.000
O2	0.000	0.906	0.000
H3	1.991	1.228	0.000
H4	1.499	-0.252	0.892
H5	1.499	-0.252	-0.892
N6	-1.061	-0.079	0.000
O7	-0.693	-1.197	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4381	1.0900	1.0950	1.0950	2.4318	2.5542
O2	1.4381		2.0169	2.0934	2.0934	1.4474	2.2143
H3	1.0900	2.0169		1.7963	1.7963	3.3200	3.6176
H4	1.0950	2.0934	1.7963		1.7844	2.7165	2.5489
H5	1.0950	2.0934	1.7963	1.7844		2.7165	2.5489
N6	2.4318	1.4474	3.3200	2.7165	2.7165		1.1773
O7	2.5542	2.2143	3.6176	2.5489	2.5489	1.1773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.867	O2	C1	H3	105.002
O2	C1	H4	110.735	O2	C1	H5	110.735
O2	N6	O7	114.660	H3	C1	H4	110.596
H3	C1	H5	110.596	H4	C1	H5	109.136

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

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.071
2	O	-0.371
3	H	0.118
4	H	0.124
5	H	0.124
6	N	0.171
7	O	-0.236

	x	y	z	Total
	2.106	-0.030	0.000	2.106
CHELPG
AIM
ESP

	x	y	z
x	5.870	0.893	0.000
y	0.893	5.380	0.000
z	0.000	0.000	3.698

<r²>	67.386
(<r²>)^1/2	8.209

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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