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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	-133.143414
Energy at 298.15K	-133.147599
HF Energy	-133.012716
Nuclear repulsion energy	64.884534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3459	3281	2.46
2	A'	3323	3152	4.86
3	A'	3215	3049	3.59
4	A'	3103	2943	48.94
5	A'	1544	1465	9.81
6	A'	1495	1418	2.26
7	A'	1392	1320	36.54
8	A'	1271	1206	9.56
9	A'	1120	1062	21.45
10	A'	1015	963	10.23
11	A'	495	469	12.00
12	A"	1074	1018	0.57
13	A"	804	762	7.43
14	A"	699	663	115.65
15	A"	535	507	3.81

Atom	x (Å)	y (Å)
C1	0.000	0.419
C2	1.151	-0.379
N3	-1.191	-0.134
H4	0.144	1.505
H5	2.143	0.055
H6	1.049	-1.457
H7	-1.908	0.597

	C1	C2	N3	H4	H5	H6	H7
C1		1.4010	1.3129	1.0953	2.1735	2.1497	1.9163
C2	1.4010		2.3546	2.1366	1.0824	1.0829	3.2112
N3	1.3129	2.3546		2.1135	3.3387	2.6012	1.0240
H4	1.0953	2.1366	2.1135		2.4695	3.0974	2.2440
H5	2.1735	1.0824	3.3387	2.4695		1.8663	4.0869
H6	2.1497	1.0829	2.6012	3.0974	1.8663		3.6003
H7	1.9163	3.2112	1.0240	2.2440	4.0869	3.6003

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: B2PLYP=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	121.613	C1	C2	H6	119.321
C1	N3	H7	109.557	C2	C1	N3	120.335
C2	C1	H4	117.199	N3	C1	H4	122.466
H5	C2	H6	119.066

	hartrees
Energy at 0K	-133.143112
Energy at 298.15K	-133.147282
HF Energy	-133.012260
Nuclear repulsion energy	64.868909

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3406	3230	12.60
2	A'	3303	3133	8.73
3	A'	3198	3033	3.66
4	A'	3172	3008	23.64
5	A'	1537	1457	4.88
6	A'	1485	1408	3.52
7	A'	1410	1337	14.72
8	A'	1261	1196	41.61
9	A'	1149	1089	25.37
10	A'	1006	954	0.24
11	A'	499	473	8.69
12	A"	1107	1050	47.88
13	A"	816	773	72.91
14	A"	699	663	4.02
15	A"	495	470	0.11

Atom	x (Å)	y (Å)
C1	0.000	0.448
C2	1.129	-0.384
N3	-1.257	0.070
H4	0.167	1.526
H5	2.132	0.023
H6	1.022	-1.464
H7	-1.297	-0.957

	C1	C2	N3	H4	H5	H6	H7
C1		1.4025	1.3125	1.0906	2.1740	2.1683	1.9124
C2	1.4025		2.4285	2.1386	1.0829	1.0852	2.4926
N3	1.3125	2.4285		2.0364	3.3893	2.7472	1.0279
H4	1.0906	2.1386	2.0364		2.4738	3.1100	2.8826
H5	2.1740	1.0829	3.3893	2.4738		1.8560	3.5665
H6	2.1683	1.0852	2.7472	3.1100	1.8560		2.3738
H7	1.9124	2.4926	1.0279	2.8826	3.5665	2.3738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.488	C1	C2	H6	120.759
C1	N3	H7	108.987	C2	C1	N3	126.848
C2	C1	H4	117.597	N3	C1	H4	115.555
H5	C2	H6	117.752

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B2PLYP=FULL/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)