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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	-133.103235
Energy at 298.15K	-133.107503
HF Energy	-132.516224
Nuclear repulsion energy	65.391562

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3489	3360
2	A'	3291	3169
3	A'	3202	3083
4	A'	3098	2983
5	A'	1534	1477
6	A'	1484	1429
7	A'	1391	1340
8	A'	1256	1209
9	A'	1080	1040
10	A'	1021	983
11	A'	496	478
12	A"	1147	1104
13	A"	873	840
14	A"	732	705
15	A"	559	539

Atom	x (Å)	y (Å)
C1	0.000	0.413
C2	1.142	-0.390
N3	-1.182	-0.118
H4	0.152	1.490
H5	2.128	0.040
H6	1.027	-1.460
H7	-1.887	0.615

	C1	C2	N3	H4	H5	H6	H7
C1		1.3959	1.2958	1.0871	2.1610	2.1367	1.8978
C2	1.3959		2.3394	2.1241	1.0760	1.0769	3.1912
N3	1.2958	2.3394		2.0891	3.3139	2.5846	1.0177
H4	1.0871	2.1241	2.0891		2.4513	3.0772	2.2185
H5	2.1610	1.0760	3.3139	2.4513		1.8610	4.0565
H6	2.1367	1.0769	2.5846	3.0772	1.8610		3.5778
H7	1.8978	3.1912	1.0177	2.2185	4.0565	3.5778

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP4=FULL/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	121.366	C1	C2	H6	118.997
C1	N3	H7	109.651	C2	C1	N3	120.667
C2	C1	H4	117.078	N3	C1	H4	122.255
H5	C2	H6	119.637

	hartrees
Energy at 0K	-133.102796
Energy at 298.15K	-133.107022
HF Energy	-132.515442
Nuclear repulsion energy	65.420722

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3427	3300
2	A'	3274	3153
3	A'	3183	3065
4	A'	3149	3032
5	A'	1522	1466
6	A'	1461	1406
7	A'	1398	1347
8	A'	1232	1186
9	A'	1105	1064
10	A'	1000	963
11	A'	492	474
12	A"	1157	1114
13	A"	878	846
14	A"	734	707
15	A"	503	485

Atom	x (Å)	y (Å)
C1	0.000	0.448
C2	1.116	-0.391
N3	-1.243	0.078
H4	0.182	1.516
H5	2.116	0.007
H6	0.988	-1.462
H7	-1.279	-0.944

	C1	C2	N3	H4	H5	H6	H7
C1		1.3961	1.2969	1.0831	2.1610	2.1506	1.8902
C2	1.3961		2.4047	2.1234	1.0764	1.0784	2.4574
N3	1.2969	2.4047		2.0244	3.3592	2.7107	1.0221
H4	1.0831	2.1234	2.0244		2.4525	3.0851	2.8607
H5	2.1610	1.0764	3.3592	2.4525		1.8522	3.5251
H6	2.1506	1.0784	2.7107	3.0851	1.8522		2.3254
H7	1.8902	2.4574	1.0221	2.8607	3.5251	2.3254

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.310	C1	C2	H6	120.161
C1	N3	H7	108.614	C2	C1	N3	126.447
C2	C1	H4	117.290	N3	C1	H4	116.263
H5	C2	H6	118.529

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)