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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	-132.982604
Energy at 298.15K	-132.986787
HF Energy	-132.481937
Nuclear repulsion energy	64.836346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3320	0.05
2	A'	3320	3145	2.30
3	A'	3208	3039	2.31
4	A'	3127	2963	32.58
5	A'	1522	1442	10.72
6	A'	1473	1395	4.23
7	A'	1373	1300	26.90
8	A'	1256	1190	10.66
9	A'	1111	1053	19.45
10	A'	1005	953	8.69
11	A'	484	458	11.87
12	A"	1066	1010	0.18
13	A"	805	763	6.90
14	A"	695	659	98.32
15	A"	533	505	3.99

Atom	x (Å)	y (Å)
C1	0.000	0.420
C2	1.153	-0.378
N3	-1.192	-0.136
H4	0.136	1.504
H5	2.143	0.059
H6	1.052	-1.456
H7	-1.904	0.596

	C1	C2	N3	H4	H5	H6	H7
C1		1.4030	1.3158	1.0926	2.1730	2.1509	1.9123
C2	1.4030		2.3583	2.1403	1.0816	1.0823	3.2091
N3	1.3158	2.3583		2.1107	3.3408	2.6034	1.0209
H4	1.0926	2.1403	2.1107		2.4735	3.0989	2.2333
H5	2.1730	1.0816	3.3408	2.4735		1.8667	4.0825
H6	2.1509	1.0823	2.6034	3.0989	1.8667		3.5982
H7	1.9123	3.2091	1.0209	2.2333	4.0825	3.5982

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD/6-31G(2df,p)

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	121.456	C1	C2	H6	119.311
C1	N3	H7	109.199	C2	C1	N3	120.281
C2	C1	H4	117.568	N3	C1	H4	122.152
H5	C2	H6	119.234

	hartrees
Energy at 0K	-132.982487
Energy at 298.15K	-132.986668
HF Energy	-132.481499
Nuclear repulsion energy	64.849160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3460	3278	3.62
2	A'	3302	3128	4.90
3	A'	3194	3026	1.59
4	A'	3180	3013	16.71
5	A'	1516	1437	5.46
6	A'	1470	1392	2.51
7	A'	1394	1321	20.87
8	A'	1245	1179	28.79
9	A'	1139	1079	26.71
10	A'	997	945	0.53
11	A'	494	468	8.85
12	A"	1100	1042	43.11
13	A"	816	773	63.47
14	A"	702	665	3.09
15	A"	501	474	0.03

Atom	x (Å)	y (Å)
C1	0.000	0.453
C2	1.128	-0.383
N3	-1.257	0.065
H4	0.166	1.529
H5	2.131	0.023
H6	1.016	-1.462
H7	-1.283	-0.959

	C1	C2	N3	H4	H5	H6	H7
C1		1.4043	1.3157	1.0890	2.1741	2.1671	1.9080
C2	1.4043		2.4273	2.1409	1.0821	1.0843	2.4796
N3	1.3157	2.4273		2.0416	3.3888	2.7380	1.0244
H4	1.0890	2.1409	2.0416		2.4762	3.1091	2.8794
H5	2.1741	1.0821	3.3888	2.4762		1.8572	3.5532
H6	2.1671	1.0843	2.7380	3.1091	1.8572		2.3534
H7	1.9080	2.4796	1.0244	2.8794	3.5532	2.3534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.412	C1	C2	H6	120.564
C1	N3	H7	108.607	C2	C1	N3	126.328
C2	C1	H4	117.781	N3	C1	H4	115.891
H5	C2	H6	118.024

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)