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	hartrees
Energy at 0K	-133.133487
Energy at 298.15K	-133.137283
HF Energy	-133.133487
Nuclear repulsion energy	63.452869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3077	5.46
2	A'	2976	2958	7.77
3	A'	2863	2846	23.13
4	A'	1693	1683	0.94
5	A'	1392	1384	10.45
6	A'	1307	1300	2.58
7	A'	1180	1173	1.14
8	A'	1009	1003	8.57
9	A'	890	885	3.84
10	A'	404	402	15.31
11	A"	3053	3035	6.02
12	A"	1399	1391	9.26
13	A"	1006	1001	0.08
14	A"	712	708	10.10
15	A"	196	195	0.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.481	0.000
C2	-0.842	-0.780	0.000
N3	1.259	0.517	0.000
H4	-0.566	1.450	0.000
H5	-0.199	-1.679	0.000
H6	-1.498	-0.796	0.894
H7	-1.498	-0.796	-0.894

	C1	C2	N3	H4	H5	H6	H7
C1		1.5158	1.2595	1.1222	2.1688	2.1621	2.1621
C2	1.5158		2.4689	2.2468	1.1055	1.1096	1.1096
N3	1.2595	2.4689		2.0494	2.6357	3.1822	3.1822
H4	1.1222	2.2468	2.0494		3.1503	2.5911	2.5911
H5	2.1688	1.1055	2.6357	3.1503		1.8080	1.8080
H6	2.1621	1.1096	3.1822	2.5911	1.8080		1.7888
H7	2.1621	1.1096	3.1822	2.5911	1.8080	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.682	C1	C2	H6	109.915
C1	C2	H7	109.915	C2	C1	N3	125.389
C2	C1	H4	115.992	N3	C1	H4	118.619
H5	C2	H6	109.417	H5	C2	H7	109.417
H6	C2	H7	107.433

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

using model chemistry: PBEPBEultrafine/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	-0.044
2	C	-0.047
3	N	-0.132
4	H	0.041
5	H	0.055
6	H	0.063
7	H	0.063

	x	y	z	Total
	-2.607	-0.480	0.000	2.651
CHELPG
AIM
ESP

	x	y	z
x	5.220	0.383	0.000
y	0.383	4.208	0.000
z	0.000	0.000	2.929

<r²>	46.848
(<r²>)^1/2	6.845

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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