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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	-132.904469
Energy at 298.15K	-132.908696
HF Energy	-132.487132
Nuclear repulsion energy	64.865075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3399	1.31
2	A'	3343	3240	1.26
3	A'	3215	3116	4.75
4	A'	3124	3028	33.93
5	A'	1517	1470	12.81
6	A'	1463	1418	12.22
7	A'	1388	1345	12.99
8	A'	1242	1203	25.52
9	A'	1067	1034	6.33
10	A'	1008	977	11.49
11	A'	493	477	15.63
12	A"	1126	1091	0.04
13	A"	847	821	4.92
14	A"	735	712	110.12
15	A"	524	508	1.66

Atom	x (Å)	y (Å)
C1	0.000	0.419
C2	1.147	-0.406
N3	-1.188	-0.108
H4	0.162	1.509
H5	2.149	0.020
H6	1.020	-1.488
H7	-1.899	0.630

	C1	C2	N3	H4	H5	H6	H7
C1		1.4129	1.2994	1.1017	2.1859	2.1631	1.9106
C2	1.4129		2.3537	2.1532	1.0890	1.0899	3.2173
N3	1.2994	2.3537		2.1063	3.3393	2.6037	1.0248
H4	1.1017	2.1532	2.1063		2.4828	3.1176	2.2408
H5	2.1859	1.0890	3.3393	2.4828		1.8844	4.0938
H6	2.1631	1.0899	2.6037	3.1176	1.8844		3.6065
H7	1.9106	3.2173	1.0248	2.2408	4.0938	3.6065

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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	121.235	C1	C2	H6	119.032
C1	N3	H7	110.020	C2	C1	N3	120.340
C2	C1	H4	117.263	N3	C1	H4	122.397
H5	C2	H6	119.732

	hartrees
Energy at 0K	-132.903301
Energy at 298.15K	-132.907516
HF Energy	-132.486259
Nuclear repulsion energy	64.860344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3452	3346	2.88
2	A'	3325	3223	3.55
3	A'	3201	3102	3.79
4	A'	3181	3083	15.63
5	A'	1512	1466	7.23
6	A'	1449	1404	0.62
7	A'	1395	1352	20.24
8	A'	1231	1193	34.20
9	A'	1092	1059	33.38
10	A'	993	962	0.06
11	A'	496	481	8.96
12	A"	1154	1119	51.88
13	A"	859	832	65.76
14	A"	736	714	0.46
15	A"	495	480	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.123	-0.407
N3	-1.250	0.091
H4	0.193	1.532
H5	2.137	-0.009
H6	0.987	-1.490
H7	-1.307	-0.936

	C1	C2	N3	H4	H5	H6	H7
C1		1.4136	1.3006	1.0977	2.1863	2.1784	1.9063
C2	1.4136		2.4241	2.1509	1.0896	1.0916	2.4866
N3	1.3006	2.4241		2.0389	3.3882	2.7392	1.0290
H4	1.0977	2.1509	2.0389		2.4814	3.1252	2.8883
H5	2.1863	1.0896	3.3882	2.4814		1.8752	3.5666
H6	2.1784	1.0916	2.7392	3.1252	1.8752		2.3599
H7	1.9063	2.4866	1.0290	2.8883	3.5666	2.3599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.168	C1	C2	H6	120.270
C1	N3	H7	109.285	C2	C1	N3	126.492
C2	C1	H4	117.301	N3	C1	H4	116.207
H5	C2	H6	118.562

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)