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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	-130.933927
Energy at 298.15K	-130.937953
HF Energy	-130.810198
Nuclear repulsion energy	63.283662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3650	3244	0.13
2	A'	3584	3186	22.05
3	A'	3482	3095	4.87
4	A'	3468	3083	7.36
5	A'	1659	1475	1.96
6	A'	1573	1398	7.87
7	A'	1458	1296	7.64
8	A'	1245	1107	15.64
9	A'	1124	999	0.91
10	A'	999	888	0.80
11	A'	475	423	5.66
12	A"	1083	962	0.63
13	A"	850	756	8.04
14	A"	704	626	35.26
15	A"	596	530	24.55

Atom	x (Å)	y (Å)
C1	0.000	0.428
C2	1.188	-0.292
N3	-1.224	-0.245
H4	0.053	1.533
H5	2.163	0.210
H6	1.177	-1.389
H7	-1.957	0.541

	C1	C2	N3	H4	H5	H6	H7
C1		1.3897	1.3966	1.1055	2.1744	2.1649	1.9605
C2	1.3897		2.4127	2.1492	1.0966	1.0970	3.2541
N3	1.3966	2.4127		2.1881	3.4175	2.6591	1.0745
H4	1.1055	2.1492	2.1881		2.4909	3.1302	2.2416
H5	2.1744	1.0966	3.4175	2.4909		1.8789	4.1340
H6	2.1649	1.0970	2.6591	3.1302	1.8789		3.6802
H7	1.9605	3.2541	1.0745	2.2416	4.1340	3.6802

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2=FULL/STO-3G

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	121.537	C1	C2	H6	120.600
C1	N3	H7	104.250	C2	C1	N3	119.971
C2	C1	H4	118.487	N3	C1	H4	121.542
H5	C2	H6	117.863

	hartrees
Energy at 0K	-130.935357
Energy at 298.15K	-130.939417
HF Energy	-130.810706
Nuclear repulsion energy	63.383720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3638	3234	0.14
2	A'	3561	3165	31.03
3	A'	3517	3126	0.26
4	A'	3467	3082	7.16
5	A'	1655	1471	0.84
6	A'	1577	1402	7.35
7	A'	1463	1300	12.82
8	A'	1248	1110	12.83
9	A'	1100	978	1.60
10	A'	1031	916	5.40
11	A'	498	442	6.30
12	A"	1126	1001	14.83
13	A"	849	754	16.23
14	A"	731	650	18.82
15	A"	586	521	8.72

Atom	x (Å)	y (Å)
C1	0.000	0.461
C2	1.161	-0.299
N3	-1.307	-0.029
H4	0.085	1.561
H5	2.154	0.166
H6	1.120	-1.397
H7	-1.178	-1.098

	C1	C2	N3	H4	H5	H6	H7
C1		1.3881	1.3960	1.1029	2.1741	2.1695	1.9538
C2	1.3881		2.4831	2.1492	1.0964	1.0982	2.4715
N3	1.3960	2.4831		2.1130	3.4666	2.7862	1.0767
H4	1.1029	2.1492	2.1130		2.4953	3.1336	2.9432
H5	2.1741	1.0964	3.4666	2.4953		1.8738	3.5633
H6	2.1695	1.0982	2.7862	3.1336	1.8738		2.3172
H7	1.9538	2.4715	1.0767	2.9432	3.5633	2.3172

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.657	C1	C2	H6	121.079
C1	N3	H7	103.648	C2	C1	N3	126.226
C2	C1	H4	118.812	N3	C1	H4	114.962
H5	C2	H6	117.264

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)