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	hartrees
Energy at 0K	-168.651086
Energy at 298.15K	-168.654580
HF Energy	-168.651086
Nuclear repulsion energy	67.668565

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	2962	8.66
2	A'	2974	2836	0.18
3	A'	1470	1401	15.24
4	A'	1338	1276	4.69
5	A'	1274	1215	54.18
6	A'	1071	1021	22.11
7	A'	695	663	42.03
8	A'	513	490	0.03
9	A"	3061	2919	3.49
10	A"	1463	1395	14.57
11	A"	907	865	0.01
12	A"	131	125	3.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.992	-0.575	0.000
N2	0.000	0.618	0.000
O3	1.205	0.195	0.000
H4	-0.433	-1.522	0.000
H5	-1.628	-0.457	0.895
H6	-1.628	-0.457	-0.895

	C1	N2	O3	H4	H5	H6
C1		1.5512	2.3284	1.0995	1.1040	1.1040
N2	1.5512		1.2772	2.1829	2.1461	2.1461
O3	2.3284	1.2772		2.3734	3.0417	3.0417
H4	1.0995	2.1829	2.3734		1.8332	1.8332
H5	1.1040	2.1461	3.0417	1.8332		1.7901
H6	1.1040	2.1461	3.0417	1.8332	1.7901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O3	110.441	N2	C1	H4	109.698
N2	C1	H5	106.639	N2	C1	H6	106.639
H4	C1	H5	112.594	H4	C1	H6	112.594
H5	C1	H6	108.337

All results from a given calculation for CH₃NO (nitrosomethane)

using model chemistry: PBEPBE/3-21G*

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	-0.520
2	N	0.041
3	O	-0.238
4	H	0.227
5	H	0.245
6	H	0.245

	x	y	z	Total
	-1.917	-1.307	0.000	2.320
CHELPG
AIM
ESP

	x	y	z
x	4.136	0.328	0.000
y	0.328	2.535	0.000
z	0.000	0.000	2.133

<r²>	43.391
(<r²>)^1/2	6.587

All results from a given calculation for CH3NO (nitrosomethane)

using model chemistry: PBEPBE/3-21G*

States and conformations

All results from a given calculation for CH₃NO (nitrosomethane)