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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	-131.968501
Energy at 298.15K	-131.972751
HF Energy	-131.719746
Nuclear repulsion energy	64.635958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3162	8.20
2	A'	3320	3147	4.37
3	A'	3210	3043	3.32
4	A'	3102	2941	38.76
5	A'	1566	1485	9.12
6	A'	1527	1448	20.43
7	A'	1362	1291	38.00
8	A'	1215	1152	21.65
9	A'	1065	1009	0.35
10	A'	988	937	13.81
11	A'	507	480	12.06
12	A"	1113	1056	0.22
13	A"	833	789	17.93
14	A"	739	701	129.99
15	A"	581	550	9.82

Atom	x (Å)	y (Å)
C1	0.000	0.422
C2	1.160	-0.350
N3	-1.193	-0.164
H4	0.128	1.509
H5	2.145	0.099
H6	1.074	-1.429
H7	-1.957	0.534

	C1	C2	N3	H4	H5	H6	H7
C1		1.3936	1.3295	1.0937	2.1695	2.1405	1.9599
C2	1.3936		2.3607	2.1257	1.0824	1.0830	3.2399
N3	1.3295	2.3607		2.1314	3.3488	2.5963	1.0348
H4	1.0937	2.1257	2.1314		2.4611	3.0864	2.3011
H5	2.1695	1.0824	3.3488	2.4611		1.8662	4.1250
H6	2.1405	1.0830	2.5963	3.0864	1.8662		3.6113
H7	1.9599	3.2399	1.0348	2.3011	4.1250	3.6113

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2=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	121.879	C1	C2	H6	119.076
C1	N3	H7	111.379	C2	C1	N3	120.189
C2	C1	H4	116.923	N3	C1	H4	122.888
H5	C2	H6	119.045

	hartrees
Energy at 0K	-131.969128
Energy at 298.15K	-131.973379
HF Energy	-131.719920
Nuclear repulsion energy	64.538439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3299	3128	10.91
2	A'	3273	3103	22.01
3	A'	3193	3027	1.19
4	A'	3187	3021	15.70
5	A'	1579	1497	6.06
6	A'	1496	1419	4.45
7	A'	1404	1331	52.06
8	A'	1180	1119	50.20
9	A'	1064	1009	0.18
10	A'	1015	962	1.39
11	A'	511	484	9.02
12	A"	1143	1084	55.09
13	A"	855	811	81.80
14	A"	741	703	7.42
15	A"	556	527	0.33

Atom	x (Å)	y (Å)
C1	0.000	0.445
C2	1.143	-0.352
N3	-1.269	0.039
H4	0.140	1.523
H5	2.134	0.084
H6	1.075	-1.436
H7	-1.325	-0.999

	C1	C2	N3	H4	H5	H6	H7
C1		1.3933	1.3318	1.0873	2.1637	2.1665	1.9599
C2	1.3933		2.4431	2.1268	1.0827	1.0860	2.5513
N3	1.3318	2.4431		2.0456	3.4024	2.7697	1.0403
H4	1.0873	2.1268	2.0456		2.4585	3.1036	2.9168
H5	2.1637	1.0827	3.4024	2.4585		1.8527	3.6245
H6	2.1665	1.0860	2.7697	3.1036	1.8527		2.4398
H7	1.9599	2.5513	1.0403	2.9168	3.6245	2.4398

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.310	C1	C2	H6	121.327
C1	N3	H7	110.828	C2	C1	N3	127.391
C2	C1	H4	117.511	N3	C1	H4	115.098
H5	C2	H6	117.363

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2=FULL/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)