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	hartrees
Energy at 0K	-133.277702
Energy at 298.15K	-133.281573
HF Energy	-133.277702
Nuclear repulsion energy	64.164736

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	3041	5.62
2	A'	3069	2930	6.40
3	A'	3014	2877	17.02
4	A'	1764	1684	1.66
5	A'	1475	1408	9.63
6	A'	1385	1322	3.58
7	A'	1250	1193	1.54
8	A'	1062	1014	10.46
9	A'	923	882	3.41
10	A'	427	407	17.51
11	A"	3144	3002	6.93
12	A"	1480	1413	8.43
13	A"	1070	1021	0.12
14	A"	750	716	8.72
15	A"	195	186	1.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.481	0.000
C2	-0.836	-0.771	0.000
N3	1.246	0.504	0.000
H4	-0.543	1.439	0.000
H5	-0.201	-1.656	0.000
H6	-1.481	-0.788	0.882
H7	-1.481	-0.788	-0.882

	C1	C2	N3	H4	H5	H6	H7
C1		1.5054	1.2461	1.1008	2.1469	2.1408	2.1408
C2	1.5054		2.4408	2.2288	1.0895	1.0934	1.0934
N3	1.2461	2.4408		2.0187	2.5997	3.1439	3.1439
H4	1.1008	2.2288	2.0187		3.1138	2.5719	2.5719
H5	2.1469	1.0895	2.5997	3.1138		1.7812	1.7812
H6	2.1408	1.0934	3.1439	2.5719	1.7812		1.7645
H7	2.1408	1.0934	3.1439	2.5719	1.7812	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.635	C1	C2	H6	109.913
C1	C2	H7	109.913	C2	C1	N3	124.753
C2	C1	H4	116.702	N3	C1	H4	118.544
H5	C2	H6	109.366	H5	C2	H7	109.366
H6	C2	H7	107.588

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	0.048
2	C	-0.494
3	N	-0.224
4	H	0.153
5	H	0.176
6	H	0.170
7	H	0.170

	x	y	z	Total
	-2.735	-0.440	0.000	2.771
CHELPG
AIM
ESP

	x	y	z
x	4.987	0.357	0.000
y	0.357	3.951	0.000
z	0.000	0.000	2.971

<r²>	45.935
(<r²>)^1/2	6.778

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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