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	hartrees
Energy at 0K	-133.323049
Energy at 298.15K	-133.326902
HF Energy	-133.323049
Nuclear repulsion energy	63.801438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3053	7.63
2	A'	3038	2948	8.58
3	A'	2963	2876	16.74
4	A'	1724	1673	2.70
5	A'	1443	1401	11.07
6	A'	1361	1321	3.33
7	A'	1237	1200	2.16
8	A'	1044	1013	9.68
9	A'	908	881	3.00
10	A'	429	417	18.39
11	A"	3105	3013	8.63
12	A"	1448	1406	8.87
13	A"	1050	1019	1.10
14	A"	737	715	10.41
15	A"	188	182	2.15

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.482	0.000
C2	-0.840	-0.778	0.000
N3	1.252	0.511	0.000
H4	-0.544	1.449	0.000
H5	-0.202	-1.669	0.000
H6	-1.488	-0.791	0.888
H7	-1.488	-0.791	-0.888

	C1	C2	N3	H4	H5	H6	H7
C1		1.5147	1.2520	1.1088	2.1605	2.1502	2.1502
C2	1.5147		2.4568	2.2462	1.0957	1.0996	1.0996
N3	1.2520	2.4568		2.0259	2.6195	3.1603	3.1603
H4	1.1088	2.2462	2.0259		3.1360	2.5872	2.5872
H5	2.1605	1.0957	2.6195	3.1360		1.7929	1.7929
H6	2.1502	1.0996	3.1603	2.5872	1.7929		1.7765
H7	2.1502	1.0996	3.1603	2.5872	1.7929	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.690	C1	C2	H6	109.651
C1	C2	H7	109.651	C2	C1	N3	124.974
C2	C1	H4	116.936	N3	C1	H4	118.089
H5	C2	H6	109.513	H5	C2	H7	109.513
H6	C2	H7	107.771

All results from a given calculation for CH₃CHN (methylmethaniminyl radical)

using model chemistry: B3LYP/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	0.680
2	C	0.649
3	N	-0.470
4	H	-0.270
5	H	-0.232
6	H	-0.178
7	H	-0.178

	x	y	z	Total
	-2.924	-0.492	0.000	2.965
CHELPG
AIM
ESP

	x	y	z
x	6.044	0.447	0.000
y	0.447	4.896	0.000
z	0.000	0.000	3.930

<r²>	46.887
(<r²>)^1/2	6.847

All results from a given calculation for CH3CHN (methylmethaniminyl radical)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CHN (methylmethaniminyl radical)