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	hartrees
Energy at 0K	-95.766570
Energy at 298.15K
HF Energy	-95.651884
Nuclear repulsion energy	41.853988

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'	3511	3511	1.19	133.81	0.07	0.13
2	A'	3097	3097	33.02	101.07	0.32	0.49
3	A'	3007	3007	84.33	171.54	0.09	0.16
4	A'	1655	1655	19.88	2.52	0.72	0.84
5	A'	1487	1487	6.19	5.48	0.68	0.81
6	A'	1442	1442	2.18	0.66	0.53	0.69
7	A'	1169	1169	6.27	0.48	0.07	0.14
8	A'	1068	1068	12.38	10.36	0.13	0.24
9	A'	837	837	134.24	1.59	0.24	0.39
10	A"	3597	3597	1.46	50.59	0.75	0.86
11	A"	3135	3135	29.37	57.59	0.75	0.86
12	A"	1507	1507	4.13	5.86	0.75	0.86
13	A"	1344	1344	0.10	0.30	0.75	0.86
14	A"	972	972	0.01	0.08	0.75	0.86
15	A"	301	301	31.32	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	-0.949	1.174	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		1.4678	1.1035	1.0970	1.0970	2.0571	2.0571
N2	1.4678		2.1777	2.1000	2.1000	1.0166	1.0166
H3	1.1035	2.1777		1.7808	1.7808	2.4819	2.4819
H4	1.0970	2.1000	1.7808		1.7670	2.9524	2.4174
H5	1.0970	2.1000	1.7808	1.7670		2.4174	2.9524
H6	2.0571	1.0166	2.4819	2.9524	2.4174		1.6259
H7	2.0571	1.0166	2.4819	2.4174	2.9524	1.6259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.478	C1	N2	H7	110.478
N2	C1	H3	115.029	N2	C1	H4	109.071
N2	C1	H5	109.071	H3	C1	H4	108.051
H3	C1	H5	108.051	H4	C1	H5	107.299
H6	N2	H7	106.200

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

using model chemistry: B2PLYP=FULLultrafine/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	1.429
2	N	-0.143
3	H	-0.386
4	H	-0.382
5	H	-0.382
6	H	-0.067
7	H	-0.067

	x	y	z	Total
	-1.266	0.400	0.000	1.328
CHELPG
AIM
ESP

	x	y	z
x	3.783	-0.025	0.000
y	-0.025	4.311	-0.000
z	0.000	-0.000	3.652

<r²>	27.071
(<r²>)^1/2	5.203

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

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

States and conformations

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