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	hartrees
Energy at 0K	-244.978430
Energy at 298.15K
HF Energy	-244.978430
Nuclear repulsion energy	121.470656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3102	3102	8.46	73.27	0.56	0.72
2	A'	2981	2981	18.28	169.17	0.01	0.03
3	A'	1657	1657	206.24	6.97	0.19	0.31
4	A'	1455	1455	4.26	3.46	0.57	0.73
5	A'	1403	1403	4.66	1.25	0.64	0.78
6	A'	1146	1146	0.12	1.92	0.71	0.83
7	A'	948	948	59.80	1.54	0.57	0.72
8	A'	815	815	47.15	5.45	0.20	0.33
9	A'	502	502	176.03	13.22	0.19	0.32
10	A'	319	319	0.07	6.03	0.24	0.39
11	A"	3048	3048	22.57	45.45	0.75	0.86
12	A"	1444	1444	9.18	6.82	0.75	0.86
13	A"	1125	1125	0.62	0.72	0.75	0.86
14	A"	357	357	1.82	0.42	0.75	0.86
15	A"	153	153	0.06	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.332	0.367	0.000
O2	0.000	0.910	0.000
H3	1.991	1.235	0.000
H4	1.503	-0.245	0.892
H5	1.503	-0.245	-0.892
N6	-1.064	-0.086	0.000
O7	-0.693	-1.203	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4388	1.0902	1.0952	1.0952	2.4390	2.5620
O2	1.4388		2.0178	2.0948	2.0948	1.4580	2.2236
H3	1.0902	2.0178		1.7960	1.7960	3.3293	3.6260
H4	1.0952	2.0948	1.7960		1.7846	2.7222	2.5559
H5	1.0952	2.0948	1.7960	1.7846		2.7222	2.5559
N6	2.4390	1.4580	3.3293	2.7222	2.7222		1.1767
O7	2.5620	2.2236	3.6260	2.5559	2.5559	1.1767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	114.695	O2	C1	H3	105.018
O2	C1	H4	110.792	O2	C1	H5	110.792
O2	N6	O7	114.701	H3	C1	H4	110.537
H3	C1	H5	110.537	H4	C1	H5	109.125

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

using model chemistry: B97D3/daug-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	-0.155
2	O	-0.113
3	H	0.286
4	H	0.379
5	H	0.379
6	N	-0.655
7	O	-0.119

	x	y	z	Total
	2.040	-0.060	0.000	2.040
CHELPG
AIM
ESP

	x	y	z
x	6.003	0.895	0.000
y	0.895	5.523	0.000
z	0.000	0.000	3.836

<r²>	67.690
(<r²>)^1/2	8.227

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

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

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