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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	-132.906260
Energy at 298.15K	-132.910405
HF Energy	-132.464349
Nuclear repulsion energy	64.538651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3399	3399
2	A'	3285	3285
3	A'	3179	3179
4	A'	3081	3081
5	A'	1537	1537
6	A'	1481	1481
7	A'	1378	1378
8	A'	1262	1262
9	A'	1123	1123
10	A'	1007	1007
11	A'	490	490
12	A"	1039	1039
13	A"	766	766
14	A"	684	684
15	A"	522	522

Atom	x (Å)	y (Å)
C1	0.000	0.425
C2	1.157	-0.375
N3	-1.195	-0.144
H4	0.133	1.516
H5	2.152	0.062
H6	1.057	-1.458
H7	-1.919	0.588

	C1	C2	N3	H4	H5	H6	H7
C1		1.4068	1.3237	1.0990	2.1826	2.1595	1.9264
C2	1.4068		2.3635	2.1504	1.0871	1.0874	3.2238
N3	1.3237	2.3635		2.1261	3.3537	2.6076	1.0300
H4	1.0990	2.1504	2.1261		2.4878	3.1142	2.2527
H5	2.1826	1.0871	3.3537	2.4878		1.8736	4.1055
H6	2.1595	1.0874	2.6076	3.1142	1.8736		3.6121
H7	1.9264	3.2238	1.0300	2.2527	4.1055	3.6121

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD(T)=FULL/6-31G*

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	121.605	C1	C2	H6	119.398
C1	N3	H7	109.225	C2	C1	N3	119.869
C2	C1	H4	117.699	N3	C1	H4	122.432
H5	C2	H6	118.997

	hartrees
Energy at 0K	-132.905895
Energy at 298.15K	-132.910011
HF Energy	-132.463696
Nuclear repulsion energy	64.509559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3344	3344
2	A'	3265	3265
3	A'	3159	3159
4	A'	3143	3143
5	A'	1524	1524
6	A'	1474	1474
7	A'	1393	1393
8	A'	1251	1251
9	A'	1149	1149
10	A'	996	996
11	A'	491	491
12	A"	1075	1075
13	A"	776	776
14	A"	674	674
15	A"	478	478

Atom	x (Å)	y (Å)
C1	0.000	0.454
C2	1.135	-0.380
N3	-1.265	0.062
H4	0.159	1.537
H5	2.142	0.029
H6	1.030	-1.466
H7	-1.288	-0.972

	C1	C2	N3	H4	H5	H6	H7
C1		1.4084	1.3239	1.0947	2.1837	2.1781	1.9214
C2	1.4084		2.4398	2.1514	1.0874	1.0902	2.4941
N3	1.3239	2.4398		2.0495	3.4068	2.7564	1.0341
H4	1.0947	2.1514	2.0495		2.4913	3.1262	2.8960
H5	2.1837	1.0874	3.4068	2.4913		1.8633	3.5734
H6	2.1781	1.0902	2.7564	3.1262	1.8633		2.3699
H7	1.9214	2.4941	1.0341	2.8960	3.5734	2.3699

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.547	C1	C2	H6	120.790
C1	N3	H7	108.517	C2	C1	N3	126.472
C2	C1	H4	117.985	N3	C1	H4	115.543
H5	C2	H6	117.663

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD(T)=FULL/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)