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	hartrees
Energy at 0K	-95.875880
Energy at 298.15K
HF Energy	-95.875880
Nuclear repulsion energy	41.792030

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'	3458	3345	3.04	132.76	0.08	0.15
2	A'	3066	2965	38.04	111.06	0.28	0.44
3	A'	2969	2872	99.75	172.66	0.12	0.21
4	A'	1650	1596	17.07	3.04	0.70	0.83
5	A'	1487	1439	5.78	5.71	0.68	0.81
6	A'	1442	1395	3.35	0.85	0.41	0.59
7	A'	1163	1125	6.37	0.24	0.16	0.28
8	A'	1056	1022	11.33	9.92	0.14	0.25
9	A'	838	811	129.42	1.34	0.38	0.55
10	A"	3538	3422	0.02	55.38	0.75	0.86
11	A"	3105	3003	35.24	62.03	0.75	0.86
12	A"	1507	1458	3.32	6.44	0.75	0.86
13	A"	1340	1297	0.08	0.47	0.75	0.86
14	A"	963	932	0.00	0.16	0.75	0.86
15	A"	313	303	31.36	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.051	0.708	0.000
N2	0.051	-0.761	0.000
H3	-0.950	1.178	0.000
H4	0.596	1.063	0.886
H5	0.596	1.063	-0.886
H6	-0.453	-1.112	-0.814
H7	-0.453	-1.112	0.814

	C1	N2	H3	H4	H5	H6	H7
C1		1.4694	1.1061	1.0985	1.0985	2.0571	2.0571
N2	1.4694		2.1825	2.0998	2.0998	1.0199	1.0199
H3	1.1061	2.1825		1.7852	1.7852	2.4809	2.4809
H4	1.0985	2.0998	1.7852		1.7714	2.9532	2.4163
H5	1.0985	2.0998	1.7852	1.7714		2.4163	2.9532
H6	2.0571	1.0199	2.4809	2.9532	2.4163		1.6275
H7	2.0571	1.0199	2.4809	2.4163	2.9532	1.6275

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.140	C1	N2	H7	110.140
N2	C1	H3	115.135	N2	C1	H4	108.850
N2	C1	H5	108.850	H3	C1	H4	108.142
H3	C1	H5	108.142	H4	C1	H5	107.466
H6	N2	H7	105.854

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

using model chemistry: TPSSh/aug-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	0.794
2	N	-0.213
3	H	-0.150
4	H	-0.188
5	H	-0.188
6	H	-0.028
7	H	-0.028

	x	y	z	Total
	-1.258	0.383	0.000	1.315
CHELPG
AIM
ESP

	x	y	z
x	3.770	-0.025	0.000
y	-0.025	4.335	0.000
z	0.000	0.000	3.651

<r²>	26.995
(<r²>)^1/2	5.196

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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