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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	-132.968111
Energy at 298.15K	-132.972227
HF Energy	-132.486925
Nuclear repulsion energy	64.154368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3418	3316
2	A'	3273	3175
3	A'	3152	3058
4	A'	3081	2989
5	A'	1498	1454
6	A'	1440	1397
7	A'	1346	1306
8	A'	1228	1192
9	A'	1101	1068
10	A'	976	947
11	A'	472	458
12	A"	1011	980
13	A"	786	762
14	A"	671	651
15	A"	492	477

Atom	x (Å)	y (Å)
C1	0.000	0.425
C2	1.166	-0.382
N3	-1.204	-0.139
H4	0.130	1.522
H5	2.164	0.066
H6	1.065	-1.472
H7	-1.924	0.598

	C1	C2	N3	H4	H5	H6	H7
C1		1.4182	1.3301	1.1041	2.1932	2.1758	1.9316
C2	1.4182		2.3826	2.1672	1.0936	1.0946	3.2414
N3	1.3301	2.3826		2.1308	3.3741	2.6316	1.0301
H4	1.1041	2.1672	2.1308		2.5007	3.1363	2.2525
H5	2.1932	1.0936	3.3741	2.5007		1.8901	4.1219
H6	2.1758	1.0946	2.6316	3.1363	1.8901		3.6355
H7	1.9316	3.2414	1.0301	2.2525	4.1219	3.6355

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: QCISD(T)=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	121.112	C1	C2	H6	119.414
C1	N3	H7	109.198	C2	C1	N3	120.174
C2	C1	H4	117.927	N3	C1	H4	121.899
H5	C2	H6	119.474

	hartrees
Energy at 0K	-132.967271
Energy at 298.15K
HF Energy	-132.485940
Nuclear repulsion energy	64.158680

Atom	x (Å)	y (Å)
C1	0.000	0.458
C2	1.141	-0.387
N3	-1.270	0.064
H4	0.164	1.546
H5	2.154	0.027
H6	1.022	-1.478
H7	-1.292	-0.970

	C1	C2	N3	H4	H5	H6	H7
C1		1.4199	1.3301	1.1004	2.1963	2.1893	1.9261
C2	1.4199		2.4532	2.1662	1.0941	1.0971	2.5020
N3	1.3301	2.4532		2.0624	3.4242	2.7630	1.0347
H4	1.1004	2.1662	2.0624		2.5034	3.1436	2.9074
H5	2.1963	1.0941	3.4242	2.5034		1.8827	3.5872
H6	2.1893	1.0971	2.7630	3.1436	1.8827		2.3695
H7	1.9261	2.5020	1.0347	2.9074	3.5872	2.3695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.223	C1	C2	H6	120.324
C1	N3	H7	108.433	C2	C1	N3	126.242
C2	C1	H4	117.967	N3	C1	H4	115.791
H5	C2	H6	118.453

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)