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

	hartrees
Energy at 0K	-133.005677
Energy at 298.15K	-133.009899
HF Energy	-132.520700
Nuclear repulsion energy	65.466224

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3534	3362	1.84
2	A'	3341	3179	0.64
3	A'	3218	3062	3.92
4	A'	3116	2965	35.29
5	A'	1528	1454	13.62
6	A'	1479	1407	13.57
7	A'	1401	1333	16.44
8	A'	1249	1188	27.55
9	A'	1054	1003	9.94
10	A'	1014	965	9.43
11	A'	497	473	15.59
12	A"	1152	1096	0.07
13	A"	840	800	2.79
14	A"	734	699	112.42
15	A"	523	498	2.10

Atom	x (Å)	y (Å)
C1	0.000	0.416
C2	1.136	-0.377
N3	-1.175	-0.134
H4	0.130	1.497
H5	2.122	0.058
H6	1.031	-1.450
H7	-1.879	0.598

	C1	C2	N3	H4	H5	H6	H7
C1		1.3859	1.2968	1.0883	2.1517	2.1318	1.8883
C2	1.3859		2.3237	2.1267	1.0774	1.0780	3.1697
N3	1.2968	2.3237		2.0882	3.3019	2.5682	1.0163
H4	1.0883	2.1267	2.0882		2.4564	3.0810	2.2014
H5	2.1517	1.0774	3.3019	2.4564		1.8617	4.0375
H6	2.1318	1.0780	2.5682	3.0810	1.8617		3.5588
H7	1.8883	3.1697	1.0163	2.2014	4.0375	3.5588

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2/Def2TZVPP

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	121.233	C1	C2	H6	119.294
C1	N3	H7	108.834	C2	C1	N3	119.998
C2	C1	H4	118.037	N3	C1	H4	121.965
H5	C2	H6	119.473

	hartrees
Energy at 0K	-133.004729
Energy at 298.15K	-133.008940
HF Energy	-132.519891
Nuclear repulsion energy	65.488307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3311	1.79
2	A'	3324	3162	2.37
3	A'	3205	3049	2.90
4	A'	3172	3018	15.86
5	A'	1527	1453	8.24
6	A'	1461	1391	0.57
7	A'	1412	1343	19.09
8	A'	1240	1180	43.33
9	A'	1080	1028	31.63
10	A'	1000	951	0.56
11	A'	499	475	9.32
12	A"	1165	1109	51.24
13	A"	855	814	68.24
14	A"	737	701	0.01
15	A"	495	471	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.113	-0.384
N3	-1.241	0.068
H4	0.167	1.521
H5	2.118	0.006
H6	0.976	-1.454
H7	-1.247	-0.949

	C1	C2	N3	H4	H5	H6	H7
C1		1.3916	1.2995	1.0823	2.1647	2.1414	1.8754
C2	1.3916		2.3969	2.1268	1.0790	1.0788	2.4259
N3	1.2995	2.3969		2.0241	3.3603	2.6894	1.0169
H4	1.0823	2.1268	2.0241		2.4699	3.0833	2.8464
H5	2.1647	1.0790	3.3603	2.4699		1.8544	3.4981
H6	2.1414	1.0788	2.6894	3.0833	1.8544		2.2793
H7	1.8754	2.4259	1.0169	2.8464	3.4981	2.2793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.857	C1	C2	H6	119.647
C1	N3	H7	107.487	C2	C1	N3	125.888
C2	C1	H4	118.023	N3	C1	H4	116.089
H5	C2	H6	118.497

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)