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	hartrees
Energy at 0K	-95.812106
Energy at 298.15K
HF Energy	-95.678681
Nuclear repulsion energy	42.047176

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	3521	0.87	130.79	0.07	0.12
2	A'	3089	3089	29.85	101.71	0.28	0.44
3	A'	3004	3004	80.59	165.80	0.10	0.17
4	A'	1668	1668	20.04	2.43	0.72	0.84
5	A'	1514	1514	6.20	5.21	0.68	0.81
6	A'	1469	1469	2.10	0.55	0.45	0.62
7	A'	1177	1177	6.17	0.33	0.09	0.17
8	A'	1062	1062	12.46	9.91	0.13	0.23
9	A'	834	834	139.67	1.40	0.25	0.40
10	A"	3601	3601	2.47	48.83	0.75	0.86
11	A"	3126	3126	26.75	55.72	0.75	0.86
12	A"	1533	1533	4.35	5.51	0.75	0.86
13	A"	1354	1354	0.05	0.34	0.75	0.86
14	A"	977	977	0.01	0.09	0.75	0.86
15	A"	294	294	30.97	0.20	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	-1.115	-0.811
H7	-0.436	-1.115	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		2.1662	2.0907	2.0907	1.0111	1.0111
H3	1.0949	2.1662		1.7668	1.7668	2.4758	2.4758
H4	1.0885	2.0907	1.7668		1.7535	2.9397	2.4075
H5	1.0885	2.0907	1.7668	1.7535		2.4075	2.9397
H6	2.0526	1.0111	2.4758	2.9397	2.4075		1.6227
H7	2.0526	1.0111	2.4758	2.4075	2.9397	1.6227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.746	C1	N2	H7	110.746
N2	C1	H3	114.936	N2	C1	H4	109.126
N2	C1	H5	109.126	H3	C1	H4	108.034
H3	C1	H5	108.034	H4	C1	H5	107.321
H6	N2	H7	106.732

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

using model chemistry: B2PLYP/daug-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	-1.187
2	N	-0.626
3	H	0.483
4	H	0.517
5	H	0.517
6	H	0.148
7	H	0.148

	x	y	z	Total
	-1.253	0.392	0.000	1.313
CHELPG
AIM
ESP

	x	y	z
x	3.722	-0.025	0.000
y	-0.025	4.264	-0.000
z	0.000	-0.000	3.602

<r²>	26.855
(<r²>)^1/2	5.182

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

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

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