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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	-133.249780
Energy at 298.15K	-133.253986
HF Energy	-133.068696
Nuclear repulsion energy	65.172211

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3482	3340	1.59
2	A'	3284	3151	2.49
3	A'	3182	3053	3.46
4	A'	3082	2957	38.33
5	A'	1518	1456	8.74
6	A'	1476	1416	1.01
7	A'	1372	1317	33.26
8	A'	1253	1202	7.65
9	A'	1104	1059	21.18
10	A'	1007	966	11.25
11	A'	493	473	12.82
12	A"	1073	1029	0.36
13	A"	842	808	10.96
14	A"	691	663	100.64
15	A"	525	503	4.17

Atom	x (Å)	y (Å)
C1	0.000	0.415
C2	1.149	-0.377
N3	-1.186	-0.131
H4	0.135	1.496
H5	2.132	0.064
H6	1.051	-1.451
H7	-1.907	0.586

	C1	C2	N3	H4	H5	H6	H7
C1		1.3952	1.3059	1.0895	2.1603	2.1417	1.9148
C2	1.3952		2.3477	2.1298	1.0773	1.0784	3.2041
N3	1.3059	2.3477		2.0962	3.3235	2.5975	1.0174
H4	1.0895	2.1298	2.0962		2.4571	3.0862	2.2356
H5	2.1603	1.0773	3.3235	2.4571		1.8607	4.0724
H6	2.1417	1.0784	2.5975	3.0862	1.8607		3.5921
H7	1.9148	3.2041	1.0174	2.2356	4.0724	3.5921

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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	121.252	C1	C2	H6	119.400
C1	N3	H7	110.395	C2	C1	N3	120.685
C2	C1	H4	117.463	N3	C1	H4	121.852
H5	C2	H6	119.348

	hartrees
Energy at 0K	-133.248775
Energy at 298.15K	-133.252968
HF Energy	-133.067626
Nuclear repulsion energy	65.193160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3429	3290	4.05
2	A'	3267	3134	5.86
3	A'	3169	3040	3.28
4	A'	3139	3011	17.24
5	A'	1511	1449	6.61
6	A'	1464	1404	2.00
7	A'	1394	1338	8.40
8	A'	1239	1189	40.07
9	A'	1134	1088	25.44
10	A'	994	953	0.16
11	A'	497	476	8.46
12	A"	1101	1056	48.77
13	A"	845	811	63.06
14	A"	703	675	5.25
15	A"	489	469	0.05

Atom	x (Å)	y (Å)
C1	0.000	0.449
C2	1.123	-0.381
N3	-1.248	0.065
H4	0.166	1.522
H5	2.121	0.027
H6	1.009	-1.455
H7	-1.294	-0.956

	C1	C2	N3	H4	H5	H6	H7
C1		1.3962	1.3063	1.0856	2.1623	2.1545	1.9102
C2	1.3962		2.4129	2.1296	1.0779	1.0800	2.4850
N3	1.3063	2.4129		2.0307	3.3695	2.7212	1.0214
H4	1.0856	2.1296	2.0307		2.4606	3.0935	2.8759
H5	2.1623	1.0779	3.3695	2.4606		1.8525	3.5539
H6	2.1545	1.0800	2.7212	3.0935	1.8525		2.3570
H7	1.9102	2.4850	1.0214	2.8759	3.5539	2.3570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.308	C1	C2	H6	120.401
C1	N3	H7	109.690	C2	C1	N3	126.438
C2	C1	H4	117.663	N3	C1	H4	115.899
H5	C2	H6	118.291

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)