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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	-23.088899
Energy at 298.15K	-23.093026
HF Energy	-22.875961
Nuclear repulsion energy	35.099342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3448	3332	11.64
2	A'	3302	3191	23.62
3	A'	3178	3071	16.62
4	A'	3100	2995	63.64
5	A'	1528	1476	11.60
6	A'	1460	1411	20.14
7	A'	1324	1280	20.59
8	A'	1194	1154	25.06
9	A'	1091	1054	10.72
10	A'	990	956	7.63
11	A'	476	460	14.95
12	A"	1063	1028	1.44
13	A"	732	708	64.57
14	A"	700	676	134.72
15	A"	532	514	10.78

Atom	x (Å)	y (Å)
C1	0.000	0.437
C2	1.189	-0.377
N3	-1.221	-0.150
H4	0.126	1.538
H5	2.190	0.075
H6	1.090	-1.471
H7	-1.989	0.550

	C1	C2	N3	H4	H5	H6	H7
C1		1.4408	1.3548	1.1087	2.2194	2.1975	1.9925
C2	1.4408		2.4208	2.1906	1.0986	1.0985	3.3106
N3	1.3548	2.4208		2.1598	3.4184	2.6624	1.0390
H4	1.1087	2.1906	2.1598		2.5296	3.1602	2.3349
H5	2.2194	1.0986	3.4184	2.5296		1.8978	4.2060
H6	2.1975	1.0985	2.6624	3.1602	1.8978		3.6835
H7	1.9925	3.3106	1.0390	2.3349	4.2060	3.6835

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2/CEP-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	121.266	C1	C2	H6	119.242
C1	N3	H7	112.013	C2	C1	N3	119.946
C2	C1	H4	117.867	N3	C1	H4	122.187
H5	C2	H6	119.492

	hartrees
Energy at 0K	-23.087548
Energy at 298.15K	-23.091657
HF Energy	-22.874471
Nuclear repulsion energy	35.102627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3283	22.00
2	A'	3286	3175	31.52
3	A'	3196	3088	16.44
4	A'	3162	3056	18.36
5	A'	1523	1472	7.43
6	A'	1435	1386	4.16
7	A'	1337	1292	39.05
8	A'	1158	1119	47.83
9	A'	1111	1073	9.52
10	A'	981	948	3.00
11	A'	475	459	11.96
12	A"	1093	1056	86.51
13	A"	737	712	80.36
14	A"	682	659	12.07
15	A"	514	496	0.03

Atom	x (Å)	y (Å)
C1	0.000	0.465
C2	1.170	-0.383
N3	-1.294	0.052
H4	0.144	1.557
H5	2.179	0.051
H6	1.075	-1.480
H7	-1.361	-0.988

	C1	C2	N3	H4	H5	H6	H7
C1		1.4450	1.3582	1.1005	2.2185	2.2227	1.9912
C2	1.4450		2.5016	2.1940	1.0991	1.1009	2.6018
N3	1.3582	2.5016		2.0808	3.4732	2.8213	1.0427
H4	1.1005	2.1940	2.0808		2.5317	3.1759	2.9563
H5	2.2185	1.0991	3.4732	2.5317		1.8875	3.6895
H6	2.2227	1.1009	2.8213	3.1759	1.8875		2.4850
H7	1.9912	2.6018	1.0427	2.9563	3.6895	2.4850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	120.786	C1	C2	H6	121.035
C1	N3	H7	111.391	C2	C1	N3	126.333
C2	C1	H4	118.438	N3	C1	H4	115.229
H5	C2	H6	118.179

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)