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	hartrees
Energy at 0K	-244.984608
Energy at 298.15K
HF Energy	-244.984608
Nuclear repulsion energy	122.873721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3091	3096	2.70
2	A'	2994	2999	1.17
3	A'	1403	1405	10.02
4	A'	1341	1343	31.51
5	A'	1308	1310	87.54
6	A'	1069	1070	1.05
7	A'	865	867	24.16
8	A'	620	621	10.44
9	A'	576	577	4.33
10	A"	3124	3129	1.17
11	A"	1551	1553	191.73
12	A"	1389	1391	34.51
13	A"	1046	1047	8.02
14	A"	456	457	0.30
15	A"	26	26	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	-1.344	0.000
N2	-0.011	0.180	0.000
H3	1.063	-1.654	0.000
H4	-0.500	-1.689	0.919
H5	-0.500	-1.689	-0.919
O6	0.001	0.740	-1.108
O7	0.001	0.740	1.108

	C1	N2	H3	H4	H5	O6	O7
C1		1.5240	1.1063	1.1023	1.1023	2.3603	2.3603
N2	1.5240		2.1246	2.1396	2.1396	1.2413	1.2413
H3	1.1063	2.1246		1.8133	1.8133	2.8433	2.8433
H4	1.1023	2.1396	1.8133		1.8390	3.2034	2.4875
H5	1.1023	2.1396	1.8133	1.8390		2.4875	3.2034
O6	2.3603	1.2413	2.8433	3.2034	2.4875		2.2153
O7	2.3603	1.2413	2.8433	2.4875	3.2034	2.2153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	O6	116.826	C1	N2	O7	116.826
N2	C1	H3	106.673	N2	C1	H4	108.043
N2	C1	H5	108.043	H3	C1	H4	110.380
H3	C1	H5	110.380	H4	C1	H5	113.064
O6	N2	O7	126.324

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

using model chemistry: BLYP/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	0.105
2	N	0.185
3	H	0.065
4	H	0.046
5	H	0.046
6	O	-0.223
7	O	-0.223

	x	y	z	Total
	0.066	-3.158	0.000	3.159
CHELPG
AIM
ESP

	x	y	z
x	2.537	-0.004	0.000
y	-0.004	4.216	0.000
z	0.000	0.000	4.873

<r²>	65.617
(<r²>)^1/2	8.100

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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