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	hartrees
Energy at 0K	-244.620786
Energy at 298.15K
HF Energy	-244.443260
Nuclear repulsion energy	121.702604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3225	1.91
2	A'	3120	3120	1.02
3	A'	1536	1536	16.36
4	A'	1473	1473	1.22
5	A'	1284	1284	55.81
6	A'	1174	1174	0.27
7	A'	866	866	2.75
8	A'	635	635	25.49
9	A'	574	574	3.40
10	A"	3255	3255	0.16
11	A"	1548	1548	0.69
12	A"	1476	1476	120.98
13	A"	1135	1135	11.69
14	A"	469	469	0.41
15	A"	38	38	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	-1.341	0.000
N2	-0.013	0.160	0.000
H3	1.045	-1.660	0.000
H4	-0.502	-1.674	0.904
H5	-0.502	-1.674	-0.904
O6	0.002	0.746	-1.130
O7	0.002	0.746	1.130

	C1	N2	H3	H4	H5	O6	O7
C1		1.5010	1.0908	1.0870	1.0870	2.3726	2.3726
N2	1.5010		2.1054	2.1023	2.1023	1.2729	1.2729
H3	1.0908	2.1054		1.7917	1.7917	2.8550	2.8550
H4	1.0870	2.1023	1.7917		1.8073	3.2006	2.4816
H5	1.0870	2.1023	1.7917	1.8073		2.4816	3.2006
O6	2.3726	1.2729	2.8550	3.2006	2.4816		2.2607
O7	2.3726	1.2729	2.8550	2.4816	3.2006	2.2607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.358	C1	N2	O7	117.358
N2	C1	H3	107.590	N2	C1	H4	107.569
N2	C1	H5	107.569	H3	C1	H4	110.709
H3	C1	H5	110.709	H4	C1	H5	112.472
O6	N2	O7	125.246

All results from a given calculation for CH₃NO₂ (Methane, nitro-)

using model chemistry: B2PLYP/6-31G

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	-0.235
2	N	0.180
3	H	0.211
4	H	0.201
5	H	0.201
6	O	-0.279
7	O	-0.279

	x	y	z	Total
	0.054	-3.812	0.000	3.812
CHELPG
AIM
ESP

	x	y	z
x	2.256	-0.030	0.000
y	-0.030	3.634	0.000
z	0.000	0.000	5.008

<r²>	66.698
(<r²>)^1/2	8.167

All results from a given calculation for CH3NO2 (Methane, nitro-)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for CH₃NO₂ (Methane, nitro-)