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	hartrees
Energy at 0K	-244.977955
Energy at 298.15K	-244.982372
HF Energy	-244.977955
Nuclear repulsion energy	121.489687

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3103	3055	8.40
2	A'	2981	2935	18.25
3	A'	1657	1632	206.32
4	A'	1455	1432	4.13
5	A'	1404	1383	4.79
6	A'	1147	1130	0.10
7	A'	948	934	59.71
8	A'	815	803	47.11
9	A'	502	494	176.62
10	A'	322	317	0.07
11	A"	3048	3001	22.45
12	A"	1445	1423	9.20
13	A"	1124	1107	0.61
14	A"	356	351	1.84
15	A"	152	150	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.332	0.366	0.000
O2	0.000	0.910	0.000
H3	1.992	1.234	0.000
H4	1.502	-0.246	0.892
H5	1.502	-0.246	-0.892
N6	-1.064	-0.086	0.000
O7	-0.692	-1.202	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4389	1.0902	1.0952	1.0952	2.4384	2.5607
O2	1.4389		2.0180	2.0948	2.0948	1.4574	2.2229
H3	1.0902	2.0180		1.7961	1.7961	3.3288	3.6248
H4	1.0952	2.0948	1.7961		1.7846	2.7215	2.5545
H5	1.0952	2.0948	1.7961	1.7846		2.7215	2.5545
N6	2.4384	1.4574	3.3288	2.7215	2.7215		1.1769
O7	2.5607	2.2229	3.6248	2.5545	2.5545	1.1769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.685	O2	C1	H3	105.030
O2	C1	H4	110.783	O2	C1	H5	110.783
O2	N6	O7	114.676	H3	C1	H4	110.542
H3	C1	H5	110.542	H4	C1	H5	109.123

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

using model chemistry: B97D3/aug-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	-0.247
2	O	-0.190
3	H	0.195
4	H	0.195
5	H	0.195
6	N	0.105
7	O	-0.253

	x	y	z	Total
	2.041	-0.058	0.000	2.042
CHELPG
AIM
ESP

	x	y	z
x	5.988	0.894	0.000
y	0.894	5.513	0.000
z	0.000	0.000	3.816

<r²>	67.663
(<r²>)^1/2	8.226

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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