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	hartrees
Energy at 0K	-132.711821
Energy at 298.15K	-132.714385
HF Energy	-132.711821
Nuclear repulsion energy	59.774315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3494	3360	20.13
2	A'	3172	3050	9.80
3	A'	2137	2055	397.17
4	A'	1429	1374	5.31
5	A'	1169	1124	18.26
6	A'	1023	984	210.39
7	A'	705	678	93.65
8	A'	489	471	21.86
9	A"	3261	3136	1.34
10	A"	991	953	0.20
11	A"	897	863	52.62
12	A"	421	405	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.093	-1.243	0.000
C2	0.000	0.059	0.000
N3	-0.208	1.260	0.000
H4	0.140	-1.786	0.933
H5	0.140	-1.786	-0.933
H6	0.616	1.858	0.000

	C1	C2	N3	H4	H5	H6
C1		1.3057	2.5214	1.0806	1.0806	3.1454
C2	1.3057		1.2188	2.0724	2.0724	1.9017
N3	2.5214	1.2188		3.2047	3.2047	1.0176
H4	1.0806	2.0724	3.2047		1.8668	3.7919
H5	1.0806	2.0724	3.2047	1.8668		3.7919
H6	3.1454	1.9017	1.0176	3.7919	3.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	174.275	C2	C1	H4	120.258
C2	C1	H5	120.258	C2	N3	H6	116.209
H4	C1	H5	119.476

All results from a given calculation for H₂CCNH (Ethenimine)

using model chemistry: B3PW91/cc-pVTZ

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	-0.434
2	C	0.167
3	N	-0.172
4	H	0.135
5	H	0.135
6	H	0.169

	x	y	z	Total
	1.429	-0.255	0.000	1.452
CHELPG
AIM
ESP

	x	y	z
x	2.984	-0.216	0.000
y	-0.216	7.607	0.000
z	0.000	0.000	3.104

<r²>	43.695
(<r²>)^1/2	6.610

All results from a given calculation for H2CCNH (Ethenimine)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for H₂CCNH (Ethenimine)