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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	-133.192695
Energy at 298.15K	-133.196887
HF Energy	-133.042395
Nuclear repulsion energy	64.978761

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3483	1.62
2	A'	3296	3296	6.59
3	A'	3183	3183	4.99
4	A'	3076	3076	56.48
5	A'	1531	1531	12.13
6	A'	1484	1484	3.35
7	A'	1386	1386	41.62
8	A'	1265	1265	8.23
9	A'	1106	1106	22.73
10	A'	1012	1012	8.94
11	A'	496	496	12.71
12	A"	1074	1074	0.08
13	A"	800	800	6.71
14	A"	696	696	126.30
15	A"	529	529	5.37

Atom	x (Å)	y (Å)
C1	0.000	0.417
C2	1.150	-0.383
N3	-1.189	-0.128
H4	0.146	1.503
H5	2.142	0.047
H6	1.042	-1.460
H7	-1.904	0.600

	C1	C2	N3	H4	H5	H6	H7
C1		1.4014	1.3084	1.0949	2.1738	2.1471	1.9124
C2	1.4014		2.3534	2.1368	1.0813	1.0820	3.2081
N3	1.3084	2.3534		2.1073	3.3360	2.5987	1.0196
H4	1.0949	2.1368	2.1073		2.4705	3.0951	2.2394
H5	2.1738	1.0813	3.3360	2.4705		1.8659	4.0832
H6	2.1471	1.0820	2.5987	3.0951	1.8659		3.5943
H7	1.9124	3.2081	1.0196	2.2394	4.0832	3.5943

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: B2PLYP=FULL/6-311G*

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	121.687	C1	C2	H6	119.111
C1	N3	H7	109.842	C2	C1	N3	120.522
C2	C1	H4	117.203	N3	C1	H4	122.275
H5	C2	H6	119.202

	hartrees
Energy at 0K	-133.191833
Energy at 298.15K	-133.196007
HF Energy	-133.041485
Nuclear repulsion energy	64.960133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3423	12.50
2	A'	3275	3275	11.64
3	A'	3167	3167	5.33
4	A'	3144	3144	25.76
5	A'	1522	1522	7.17
6	A'	1473	1473	3.90
7	A'	1402	1402	15.12
8	A'	1254	1254	47.29
9	A'	1135	1135	21.66
10	A'	1001	1001	0.25
11	A'	500	500	8.93
12	A"	1102	1102	60.23
13	A"	815	815	75.91
14	A"	692	692	2.04
15	A"	493	493	0.07

Atom	x (Å)	y (Å)
C1	0.000	0.448
C2	1.127	-0.386
N3	-1.254	0.072
H4	0.167	1.525
H5	2.130	0.020
H6	1.019	-1.465
H7	-1.300	-0.952

	C1	C2	N3	H4	H5	H6	H7
C1		1.4019	1.3094	1.0901	2.1723	2.1674	1.9098
C2	1.4019		2.4248	2.1386	1.0819	1.0844	2.4919
N3	1.3094	2.4248		2.0327	3.3844	2.7442	1.0242
H4	1.0901	2.1386	2.0327		2.4733	3.1091	2.8782
H5	2.1723	1.0819	3.3844	2.4733		1.8544	3.5646
H6	2.1674	1.0844	2.7442	3.1091	1.8544		2.3754
H7	1.9098	2.4919	1.0242	2.8782	3.5646	2.3754

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.457	C1	C2	H6	120.792
C1	N3	H7	109.245	C2	C1	N3	126.817
C2	C1	H4	117.680	N3	C1	H4	115.503
H5	C2	H6	117.751

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B2PLYP=FULL/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)