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	hartrees
Energy at 0K	-132.625686
Energy at 298.15K	-132.628157
HF Energy	-132.625686
Nuclear repulsion energy	59.077947

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3349	3284	2.63
2	A'	3132	3071	3.54
3	A'	2095	2054	273.07
4	A'	1426	1398	4.01
5	A'	1150	1127	26.29
6	A'	1046	1025	183.54
7	A'	655	642	96.78
8	A'	454	445	16.72
9	A"	3214	3151	0.06
10	A"	988	968	0.43
11	A"	893	875	54.07
12	A"	404	396	0.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.206	-1.244	0.000
C2	0.000	0.060	0.000
N3	-0.327	1.252	0.000
H4	0.301	-1.789	0.937
H5	0.301	-1.789	-0.937
H6	0.454	1.920	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3198	2.5527	1.0886	1.0886	3.1741
C2	1.3198		1.2368	2.0948	2.0948	1.9154
N3	2.5527	1.2368		3.2443	3.2443	1.0284
H4	1.0886	2.0948	3.2443		1.8747	3.8294
H5	1.0886	2.0948	3.2443	1.8747		3.8294
H6	3.1741	1.9154	1.0284	3.8294	3.8294

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	173.625	C2	C1	H4	120.560
C2	C1	H5	120.560	C2	N3	H6	115.159
H4	C1	H5	118.871

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: B97D3/6-31G*

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	-0.497
2	C	0.438
3	N	-0.634
4	H	0.185
5	H	0.185
6	H	0.324

	x	y	z	Total
	1.567	-0.189	0.000	1.578
CHELPG
AIM
ESP

	x	y	z
x	2.110	-0.644	0.000
y	-0.644	7.192	0.000
z	0.000	0.000	2.478

<r²>	44.275
(<r²>)^1/2	6.654

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)