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	hartrees
Energy at 0K	-244.849198
Energy at 298.15K
HF Energy	-244.597454
Nuclear repulsion energy	124.229817

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3086	1.96
2	A'	3103	2986	1.62
3	A'	1468	1413	11.44
4	A'	1416	1363	24.96
5	A'	1396	1343	45.76
6	A'	1133	1090	0.40
7	A'	925	890	5.46
8	A'	660	635	21.44
9	A'	602	579	3.70
10	A"	3238	3116	0.12
11	A"	1617	1556	256.78
12	A"	1455	1400	41.05
13	A"	1110	1069	9.87
14	A"	477	459	1.05
15	A"	15	14	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-1.327	0.000
N2	-0.010	0.169	0.000
H3	1.052	-1.631	0.000
H4	-0.497	-1.665	0.911
H5	-0.497	-1.665	-0.911
O6	0.000	0.733	-1.095
O7	0.000	0.733	1.095

	C1	N2	H3	H4	H5	O6	O7
C1		1.4960	1.0951	1.0916	1.0916	2.3330	2.3330
N2	1.4960		2.0905	2.1052	2.1052	1.2318	1.2318
H3	1.0951	2.0905		1.7975	1.7975	2.8103	2.8103
H4	1.0916	2.1052	1.7975		1.8217	3.1659	2.4563
H5	1.0916	2.1052	1.7975	1.8217		2.4563	3.1659
O6	2.3330	1.2318	2.8103	3.1659	2.4563		2.1901
O7	2.3330	1.2318	2.8103	2.4563	3.1659	2.1901

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	117.247	C1	N2	O7	117.247
N2	C1	H3	106.542	N2	C1	H4	107.868
N2	C1	H5	107.868	H3	C1	H4	110.577
H3	C1	H5	110.577	H4	C1	H5	113.117
O6	N2	O7	125.488

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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	1.042
2	N	0.643
3	H	-0.110
4	H	-0.172
5	H	-0.172
6	O	-0.615
7	O	-0.615

	x	y	z	Total
	0.018	-3.602	0.000	3.602
CHELPG
AIM
ESP

	x	y	z
x	3.481	-0.035	0.000
y	-0.035	5.166	0.000
z	0.000	0.000	5.836

<r²>	64.904
(<r²>)^1/2	8.056

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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