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	hartrees
Energy at 0K	-95.811823
Energy at 298.15K
HF Energy	-95.678606
Nuclear repulsion energy	42.047601

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'	3521	3384	0.88	129.42	0.07	0.13
2	A'	3090	2969	29.93	101.59	0.28	0.44
3	A'	3004	2887	80.63	165.19	0.10	0.18
4	A'	1668	1603	19.89	2.50	0.71	0.83
5	A'	1514	1455	6.17	5.06	0.68	0.81
6	A'	1468	1411	2.11	0.56	0.43	0.60
7	A'	1178	1132	6.10	0.23	0.11	0.20
8	A'	1063	1021	12.54	10.04	0.13	0.23
9	A'	833	800	139.40	1.17	0.29	0.45
10	A"	3602	3462	2.50	48.62	0.75	0.86
11	A"	3126	3004	26.77	55.67	0.75	0.86
12	A"	1534	1474	4.36	5.56	0.75	0.86
13	A"	1354	1301	0.05	0.37	0.75	0.86
14	A"	977	939	0.01	0.09	0.75	0.86
15	A"	294	283	30.92	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.049	0.706	0.000
N2	0.049	-0.757	0.000
H3	-0.943	1.168	0.000
H4	0.587	1.063	0.877
H5	0.587	1.063	-0.877
H6	-0.436	-1.116	-0.811
H7	-0.436	-1.116	0.811

	C1	N2	H3	H4	H5	H6	H7
C1		1.4637	1.0949	1.0885	1.0885	2.0526	2.0526
N2	1.4637		2.1663	2.0906	2.0906	1.0111	1.0111
H3	1.0949	2.1663		1.7668	1.7668	2.4759	2.4759
H4	1.0885	2.0906	1.7668		1.7535	2.9397	2.4076
H5	1.0885	2.0906	1.7668	1.7535		2.4076	2.9397
H6	2.0526	1.0111	2.4759	2.9397	2.4076		1.6226
H7	2.0526	1.0111	2.4759	2.4076	2.9397	1.6226

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.750	C1	N2	H7	110.750
N2	C1	H3	114.941	N2	C1	H4	109.123
N2	C1	H5	109.123	H3	C1	H4	108.036
H3	C1	H5	108.036	H4	C1	H5	107.318
H6	N2	H7	106.725

All results from a given calculation for CH₃NH₂ (methyl amine)

using model chemistry: B2PLYP/aug-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	-0.652
2	N	-0.420
3	H	0.270
4	H	0.292
5	H	0.292
6	H	0.109
7	H	0.109

	x	y	z	Total
	-1.254	0.391	0.000	1.313
CHELPG
AIM
ESP

	x	y	z
x	3.705	-0.021	0.000
y	-0.021	4.250	-0.000
z	0.000	-0.000	3.594

<r²>	26.856
(<r²>)^1/2	5.182

All results from a given calculation for CH3NH2 (methyl amine)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃NH₂ (methyl amine)