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	hartrees
Energy at 0K	-169.768423
Energy at 298.15K
HF Energy	-169.768423
Nuclear repulsion energy	70.075975

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'	3078	3078	15.99	51.83	0.73	0.85
2	A'	2962	2962	2.69	199.01	0.00	0.00
3	A'	1589	1589	91.24	8.54	0.54	0.70
4	A'	1418	1418	28.47	11.59	0.51	0.68
5	A'	1323	1323	29.70	2.97	0.74	0.85
6	A'	1114	1114	22.15	1.71	0.70	0.83
7	A'	772	772	42.65	10.52	0.47	0.64
8	A'	556	556	0.14	7.90	0.21	0.35
9	A"	3046	3046	3.03	62.67	0.75	0.86
10	A"	1414	1414	11.21	7.23	0.75	0.86
11	A"	928	928	2.09	1.16	0.75	0.86
12	A"	161	161	1.39	0.46	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.949	-0.585	0.000
N2	0.000	0.569	0.000
O3	1.163	0.250	0.000
H4	-0.429	-1.548	0.000
H5	-1.589	-0.460	0.882
H6	-1.589	-0.460	-0.882

	C1	N2	O3	H4	H5	H6
C1		1.4947	2.2710	1.0941	1.0966	1.0966
N2	1.4947		1.2058	2.1602	2.0886	2.0886
O3	2.2710	1.2058		2.4012	2.9754	2.9754
H4	1.0941	2.1602	2.4012		1.8181	1.8181
H5	1.0966	2.0886	2.9754	1.8181		1.7638
H6	1.0966	2.0886	2.9754	1.8181	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	114.057	N2	C1	H4	112.198
N2	C1	H5	106.401	N2	C1	H6	106.401
H4	C1	H5	112.182	H4	C1	H6	112.182
H5	C1	H6	107.068

All results from a given calculation for CH₃NO (nitrosomethane)

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	-0.339
2	N	-0.234
3	O	-0.605
4	H	0.536
5	H	0.321
6	H	0.321

	x	y	z	Total
	-1.922	-1.346	0.000	2.347
CHELPG
AIM
ESP

	x	y	z
x	5.574	0.505	0.000
y	0.505	4.456	0.000
z	0.000	0.000	3.445

<r²>	42.045
(<r²>)^1/2	6.484

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)