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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	²A^"
1	2	yes	CS trans	²A^"

	hartrees
Energy at 0K	-132.357677
Energy at 298.15K	-132.361900
HF Energy	-132.269146
Nuclear repulsion energy	64.591599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3308	3149	4.24
2	A'	3299	3140	10.02
3	A'	3199	3046	3.01
4	A'	3082	2934	43.64
5	A'	1546	1472	7.66
6	A'	1508	1436	14.60
7	A'	1341	1277	41.55
8	A'	1223	1164	5.10
9	A'	1083	1031	14.05
10	A'	1013	964	19.79
11	A'	497	473	11.61
12	A"	1079	1027	0.19
13	A"	831	791	21.21
14	A"	704	670	125.37
15	A"	561	534	10.78

Atom	x (Å)	y (Å)
C1	0.000	0.423
C2	1.162	-0.350
N3	-1.194	-0.165
H4	0.131	1.508
H5	2.144	0.100
H6	1.072	-1.428
H7	-1.956	0.537

	C1	C2	N3	H4	H5	H6	H7
C1		1.3953	1.3315	1.0927	2.1684	2.1391	1.9593
C2	1.3953		2.3632	2.1242	1.0810	1.0816	3.2413
N3	1.3315	2.3632		2.1348	3.3492	2.5946	1.0361
H4	1.0927	2.1242	2.1348		2.4560	3.0827	2.3021
H5	2.1684	1.0810	3.3492	2.4560		1.8669	4.1234
H6	2.1391	1.0816	2.5946	3.0827	1.8669		3.6099
H7	1.9593	3.2413	1.0361	2.3021	4.1234	3.6099

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.731	C1	C2	H6	118.904
C1	N3	H7	111.085	C2	C1	N3	120.133
C2	C1	H4	116.733	N3	C1	H4	123.133
H5	C2	H6	119.365

	hartrees
Energy at 0K	-132.358367
Energy at 298.15K	-132.362577
HF Energy	-132.269518
Nuclear repulsion energy	64.500700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3284	3127	10.93
2	A'	3239	3083	29.19
3	A'	3180	3028	2.88
4	A'	3167	3015	13.35
5	A'	1556	1481	6.23
6	A'	1478	1407	5.51
7	A'	1398	1331	41.12
8	A'	1162	1106	54.09
9	A'	1132	1078	0.13
10	A'	1017	969	0.04
11	A'	500	476	8.37
12	A"	1110	1057	53.10
13	A"	846	805	80.88
14	A"	709	675	9.08
15	A"	519	494	0.33

Atom	x (Å)	y (Å)
C1	0.000	0.444
C2	1.144	-0.355
N3	-1.270	0.043
H4	0.144	1.521
H5	2.133	0.083
H6	1.073	-1.437
H7	-1.325	-0.997

	C1	C2	N3	H4	H5	H6	H7
C1		1.3958	1.3321	1.0866	2.1639	2.1655	1.9580
C2	1.3958		2.4472	2.1260	1.0816	1.0844	2.5517
N3	1.3321	2.4472		2.0460	3.4040	2.7712	1.0416
H4	1.0866	2.1260	2.0460		2.4547	3.1004	2.9157
H5	2.1639	1.0816	3.4040	2.4547		1.8533	3.6233
H6	2.1655	1.0844	2.7712	3.1004	1.8533		2.4379
H7	1.9580	2.5517	1.0416	2.9157	3.6233	2.4379

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.203	C1	C2	H6	121.136
C1	N3	H7	110.549	C2	C1	N3	127.545
C2	C1	H4	117.294	N3	C1	H4	115.161
H5	C2	H6	117.661

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B2PLYP=FULL/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)