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	hartrees
Energy at 0K	-95.764803
Energy at 298.15K
HF Energy	-95.651869
Nuclear repulsion energy	41.842857

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'	3510	3510	1.21	133.92	0.07	0.13
2	A'	3095	3095	33.08	101.24	0.32	0.49
3	A'	3006	3006	84.37	171.55	0.09	0.16
4	A'	1654	1654	19.85	2.52	0.72	0.84
5	A'	1487	1487	6.17	5.48	0.68	0.81
6	A'	1441	1441	2.20	0.66	0.53	0.69
7	A'	1169	1169	6.31	0.48	0.07	0.14
8	A'	1067	1067	12.34	10.41	0.13	0.24
9	A'	837	837	133.97	1.59	0.24	0.39
10	A"	3595	3595	1.43	50.65	0.75	0.86
11	A"	3133	3133	29.46	57.65	0.75	0.86
12	A"	1507	1507	4.11	5.87	0.75	0.86
13	A"	1343	1343	0.10	0.30	0.75	0.86
14	A"	971	971	0.01	0.08	0.75	0.86
15	A"	301	301	31.29	0.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.050	0.708	0.000
N2	0.050	-0.760	0.000
H3	-0.950	1.175	0.000
H4	0.593	1.066	0.884
H5	0.593	1.066	-0.884
H6	-0.446	-1.116	-0.813
H7	-0.446	-1.116	0.813

	C1	N2	H3	H4	H5	H6	H7
C1		1.4682	1.1037	1.0973	1.0973	2.0575	2.0575
N2	1.4682		2.1783	2.1005	2.1005	1.0168	1.0168
H3	1.1037	2.1783		1.7813	1.7813	2.4823	2.4823
H4	1.0973	2.1005	1.7813		1.7676	2.9530	2.4179
H5	1.0973	2.1005	1.7813	1.7676		2.4179	2.9530
H6	2.0575	1.0168	2.4823	2.9530	2.4179		1.6261
H7	2.0575	1.0168	2.4823	2.4179	2.9530	1.6261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.464	C1	N2	H7	110.464
N2	C1	H3	115.026	N2	C1	H4	109.064
N2	C1	H5	109.064	H3	C1	H4	108.055
H3	C1	H5	108.055	H4	C1	H5	107.310
H6	N2	H7	106.188

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

using model chemistry: B2PLYP/daug-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	1.426
2	N	-0.146
3	H	-0.384
4	H	-0.381
5	H	-0.381
6	H	-0.067
7	H	-0.067

	x	y	z	Total
	-1.267	0.401	0.000	1.329
CHELPG
AIM
ESP

	x	y	z
x	3.785	-0.025	0.000
y	-0.025	4.314	-0.000
z	0.000	-0.000	3.654

<r²>	27.081
(<r²>)^1/2	5.204

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

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

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