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	hartrees
Energy at 0K	-95.778859
Energy at 298.15K
HF Energy	-95.778859
Nuclear repulsion energy	42.137227

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'	3541	3541	0.70	126.97	0.07	0.13
2	A'	3079	3079	29.81	106.11	0.28	0.43
3	A'	2989	2989	85.33	172.65	0.10	0.19
4	A'	1659	1659	21.64	2.56	0.69	0.82
5	A'	1491	1491	6.94	5.45	0.66	0.80
6	A'	1450	1450	1.44	0.83	0.40	0.57
7	A'	1167	1167	5.65	0.44	0.08	0.15
8	A'	1087	1087	13.82	7.34	0.14	0.24
9	A'	824	824	144.60	1.74	0.21	0.34
10	A"	3620	3620	3.13	49.33	0.75	0.86
11	A"	3117	3117	25.47	57.79	0.75	0.86
12	A"	1511	1511	5.07	5.67	0.75	0.86
13	A"	1344	1344	0.14	0.26	0.75	0.86
14	A"	971	971	0.12	0.10	0.75	0.86
15	A"	295	295	32.06	0.22	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.049	0.701	0.000
N2	0.049	-0.753	0.000
H3	-0.945	1.169	0.000
H4	0.589	1.062	0.877
H5	0.589	1.062	-0.877
H6	-0.435	-1.113	-0.811
H7	-0.435	-1.113	0.811

	C1	N2	H3	H4	H5	H6	H7
C1		1.4544	1.0985	1.0915	1.0915	2.0452	2.0452
N2	1.4544		2.1642	2.0874	2.0874	1.0110	1.0110
H3	1.0985	2.1642		1.7697	1.7697	2.4751	2.4751
H4	1.0915	2.0874	1.7697		1.7546	2.9379	2.4049
H5	1.0915	2.0874	1.7697	1.7546		2.4049	2.9379
H6	2.0452	1.0110	2.4751	2.9379	2.4049		1.6229
H7	2.0452	1.0110	2.4751	2.4049	2.9379	1.6229

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.828	C1	N2	H7	110.828
N2	C1	H3	115.230	N2	C1	H4	109.330
N2	C1	H5	109.330	H3	C1	H4	107.822
H3	C1	H5	107.822	H4	C1	H5	106.990
H6	N2	H7	106.760

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

using model chemistry: PBE1PBE/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	-0.870
2	N	-0.591
3	H	0.393
4	H	0.423
5	H	0.423
6	H	0.112
7	H	0.112

	x	y	z	Total
	-1.244	0.329	0.000	1.286
CHELPG
AIM
ESP

	x	y	z
x	3.707	-0.026	0.000
y	-0.026	4.258	0.000
z	0.000	0.000	3.597

<r²>	26.660
(<r²>)^1/2	5.163

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

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

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