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	hartrees
Energy at 0K	-95.739779
Energy at 298.15K
HF Energy	-95.739779
Nuclear repulsion energy	41.649629

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'	3408	3387	2.57	140.25	0.08	0.15
2	A'	3006	2988	30.29	116.24	0.30	0.46
3	A'	2904	2887	97.64	189.97	0.13	0.22
4	A'	1594	1584	17.22	3.35	0.67	0.80
5	A'	1420	1412	6.92	5.86	0.65	0.79
6	A'	1382	1373	1.86	1.20	0.45	0.62
7	A'	1122	1116	4.91	0.50	0.09	0.16
8	A'	1046	1040	10.15	7.75	0.12	0.22
9	A'	802	797	131.79	2.04	0.26	0.41
10	A"	3491	3469	0.53	55.41	0.75	0.86
11	A"	3048	3030	26.08	62.26	0.75	0.86
12	A"	1442	1433	4.41	6.68	0.75	0.86
13	A"	1294	1286	0.28	0.33	0.75	0.86
14	A"	941	935	0.13	0.26	0.75	0.86
15	A"	301	299	31.09	0.43	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.051	0.707	0.000
N2	0.051	-0.762	0.000
H3	-0.953	1.189	0.000
H4	0.601	1.069	0.889
H5	0.601	1.069	-0.889
H6	-0.455	-1.117	-0.818
H7	-0.455	-1.117	0.818

	C1	N2	H3	H4	H5	H6	H7
C1		1.4695	1.1140	1.1060	1.1060	2.0625	2.0625
N2	1.4695		2.1949	2.1084	2.1084	1.0252	1.0252
H3	1.1140	2.1949		1.7943	1.7943	2.4975	2.4975
H4	1.1060	2.1084	1.7943		1.7783	2.9677	2.4288
H5	1.1060	2.1084	1.7943	1.7783		2.4288	2.9677
H6	2.0625	1.0252	2.4975	2.9677	2.4288		1.6354
H7	2.0625	1.0252	2.4975	2.4288	2.9677	1.6354

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	H6	110.261	C1	N2	H7	110.261
N2	C1	H3	115.650	N2	C1	H4	109.081
N2	C1	H5	109.081	H3	C1	H4	107.844
H3	C1	H5	107.844	H4	C1	H5	107.004
H6	N2	H7	105.807

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

using model chemistry: PBEPBE/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	0.933
2	N	-0.137
3	H	-0.207
4	H	-0.243
5	H	-0.243
6	H	-0.052
7	H	-0.052

	x	y	z	Total
	-1.237	0.341	0.000	1.284
CHELPG
AIM
ESP

	x	y	z
x	3.953	-0.047	0.000
y	-0.047	4.527	0.000
z	0.000	0.000	3.779

<r²>	27.238
(<r²>)^1/2	5.219

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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