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	hartrees
Energy at 0K	-245.007109
Energy at 298.15K	-245.011487
Nuclear repulsion energy	123.747561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3006	10.10
2	A'	3039	2923	36.35
3	A'	1782	1714	250.89
4	A'	1501	1443	7.18
5	A'	1450	1394	4.64
6	A'	1201	1155	22.56
7	A'	1085	1043	49.00
8	A'	855	822	371.39
9	A'	600	577	73.67
10	A'	375	361	7.46
11	A"	3124	3004	19.30
12	A"	1477	1420	5.15
13	A"	1168	1123	0.28
14	A"	231	222	0.54
15	A"	116	112	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.316	0.324	0.000
O2	0.000	0.882	0.000
H3	1.982	1.182	0.000
H4	1.478	-0.289	0.888
H5	1.478	-0.289	-0.888
N6	-1.038	-0.040	0.000
O7	-0.696	-1.165	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4291	1.0863	1.0908	1.0908	2.3813	2.5028
O2	1.4291		2.0044	2.0841	2.0841	1.3875	2.1619
H3	1.0863	2.0044		1.7900	1.7900	3.2572	3.5608
H4	1.0908	2.0841	1.7900		1.7760	2.6798	2.5071
H5	1.0908	2.0841	1.7900	1.7760		2.6798	2.5071
N6	2.3813	1.3875	3.2572	2.6798	2.6798		1.1763
O7	2.5028	2.1619	3.5608	2.5071	2.5071	1.1763

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	115.430	O2	C1	H3	104.843
O2	C1	H4	110.881	O2	C1	H5	110.881
O2	N6	O7	114.712	H3	C1	H4	110.607
H3	C1	H5	110.607	H4	C1	H5	108.987

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.105
2	O	-0.168
3	H	0.104
4	H	0.093
5	H	0.093
6	N	0.157
7	O	-0.173

	x	y	z	Total
	2.166	0.186	0.000	2.174
CHELPG
AIM
ESP

<r²>	65.278
(<r²>)^1/2	8.079

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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