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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	-132.967393
Energy at 298.15K	-132.971513
HF Energy	-132.486959
Nuclear repulsion energy	64.177655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3420	3322
2	A'	3274	3179
3	A'	3153	3062
4	A'	3082	2994
5	A'	1499	1456
6	A'	1441	1399
7	A'	1348	1309
8	A'	1228	1193
9	A'	1101	1069
10	A'	977	949
11	A'	472	459
12	A"	1014	985
13	A"	789	766
14	A"	673	654
15	A"	493	479

Atom	x (Å)	y (Å)
C1	0.000	0.425
C2	1.165	-0.383
N3	-1.204	-0.138
H4	0.132	1.521
H5	2.163	0.065
H6	1.064	-1.472
H7	-1.923	0.599

	C1	C2	N3	H4	H5	H6	H7
C1		1.4178	1.3292	1.1041	2.1929	2.1756	1.9310
C2	1.4178		2.3816	2.1664	1.0936	1.0946	3.2405
N3	1.3292	2.3816		2.1303	3.3730	2.6312	1.0299
H4	1.1041	2.1664	2.1303		2.4996	3.1356	2.2525
H5	2.1929	1.0936	3.3730	2.4996		1.8898	4.1210
H6	2.1756	1.0946	2.6312	3.1356	1.8898		3.6350
H7	1.9310	3.2405	1.0299	2.2525	4.1210	3.6350

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCSD(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	121.118	C1	C2	H6	119.427
C1	N3	H7	109.220	C2	C1	N3	120.185
C2	C1	H4	117.882	N3	C1	H4	121.933
H5	C2	H6	119.455

	hartrees
Energy at 0K	-132.966536
Energy at 298.15K	-132.970634
HF Energy	-132.485981
Nuclear repulsion energy	64.183850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3364	3267
2	A'	3255	3161
3	A'	3138	3047
4	A'	3133	3043
5	A'	1487	1444
6	A'	1436	1395
7	A'	1365	1326
8	A'	1222	1187
9	A'	1126	1093
10	A'	968	940
11	A'	474	460
12	A"	1060	1029
13	A"	793	771
14	A"	669	650
15	A"	454	441

Atom	x (Å)	y (Å)
C1	0.000	0.458
C2	1.140	-0.388
N3	-1.270	0.065
H4	0.165	1.546
H5	2.153	0.026
H6	1.021	-1.478
H7	-1.293	-0.969

	C1	C2	N3	H4	H5	H6	H7
C1		1.4195	1.3291	1.1004	2.1959	2.1890	1.9255
C2	1.4195		2.4520	2.1657	1.0940	1.0970	2.5013
N3	1.3291	2.4520		2.0617	3.4229	2.7622	1.0345
H4	1.1004	2.1657	2.0617		2.5027	3.1431	2.9069
H5	2.1959	1.0940	3.4229	2.5027		1.8824	3.5865
H6	2.1890	1.0970	2.7622	3.1431	1.8824		2.3692
H7	1.9255	2.5013	1.0345	2.9069	3.5865	2.3692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.222	C1	C2	H6	120.340
C1	N3	H7	108.468	C2	C1	N3	126.243
C2	C1	H4	117.953	N3	C1	H4	115.804
H5	C2	H6	118.438

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCSD(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)