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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	-132.658530
Energy at 298.15K	-132.662717
HF Energy	-132.426352
Nuclear repulsion energy	63.859803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3303	7.59
2	A'	3313	3191	10.00
3	A'	3180	3062	10.54
4	A'	3107	2993	48.68
5	A'	1535	1478	9.94
6	A'	1488	1434	15.53
7	A'	1343	1293	28.88
8	A'	1201	1156	30.00
9	A'	1067	1027	5.26
10	A'	1009	972	9.47
11	A'	486	468	15.07
12	A"	1086	1046	1.47
13	A"	783	754	23.56
14	A"	732	705	160.49
15	A"	554	533	14.03

Atom	x (Å)	y (Å)
C1	0.000	0.430
C2	1.177	-0.357
N3	-1.208	-0.162
H4	0.122	1.525
H5	2.167	0.101
H6	1.097	-1.446
H7	-1.990	0.517

	C1	C2	N3	H4	H5	H6	H7
C1		1.4162	1.3455	1.1020	2.1919	2.1730	1.9923
C2	1.4162		2.3930	2.1585	1.0910	1.0910	3.2857
N3	1.3455	2.3930		2.1484	3.3853	2.6383	1.0356
H4	1.1020	2.1585	2.1484		2.4926	3.1270	2.3407
H5	2.1919	1.0910	3.3853	2.4926		1.8805	4.1781
H6	2.1730	1.0910	2.6383	3.1270	1.8805		3.6581
H7	1.9923	3.2857	1.0356	2.3407	4.1781	3.6581

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2/LANL2DZ

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	121.363	C1	C2	H6	119.592
C1	N3	H7	112.948	C2	C1	N3	120.089
C2	C1	H4	117.459	N3	C1	H4	122.453
H5	C2	H6	119.045

	hartrees
Energy at 0K	-132.658334
Energy at 298.15K	-132.662513
HF Energy	-132.425762
Nuclear repulsion energy	63.776779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3385	3260	16.13
2	A'	3296	3174	15.44
3	A'	3203	3085	15.18
4	A'	3163	3046	10.70
5	A'	1536	1480	9.00
6	A'	1458	1404	2.83
7	A'	1366	1315	36.42
8	A'	1164	1121	50.25
9	A'	1084	1044	7.37
10	A'	1007	969	3.50
11	A'	492	474	10.23
12	A"	1102	1062	87.31
13	A"	788	759	88.96
14	A"	723	696	2.31
15	A"	537	517	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.457
C2	1.159	-0.362
N3	-1.280	0.037
H4	0.129	1.543
H5	2.158	0.075
H6	1.078	-1.452
H7	-1.356	-0.999

	C1	C2	N3	H4	H5	H6	H7
C1		1.4189	1.3475	1.0936	2.1920	2.1929	1.9903
C2	1.4189		2.4714	2.1652	1.0908	1.0938	2.5946
N3	1.3475	2.4714		2.0630	3.4389	2.7891	1.0392
H4	1.0936	2.1652	2.0630		2.5047	3.1423	2.9448
H5	2.1920	1.0908	3.4389	2.5047		1.8709	3.6751
H6	2.1929	1.0938	2.7891	3.1423	1.8709		2.4759
H7	1.9903	2.5946	1.0392	2.9448	3.6751	2.4759

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.166	C1	C2	H6	121.009
C1	N3	H7	112.363	C2	C1	N3	126.577
C2	C1	H4	118.458	N3	C1	H4	114.964
H5	C2	H6	117.825

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2/LANL2DZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)