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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	-133.031309
Energy at 298.15K	-133.035554
HF Energy	-132.516333
Nuclear repulsion energy	65.284504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3519	3286	0.37
2	A'	3310	3090	2.07
3	A'	3198	2986	4.13
4	A'	3115	2908	33.33
5	A'	1535	1434	16.07
6	A'	1479	1381	15.70
7	A'	1390	1297	14.60
8	A'	1239	1157	27.23
9	A'	1074	1003	4.47
10	A'	1019	951	9.55
11	A'	496	463	13.55
12	A"	1121	1047	0.00
13	A"	849	792	8.74
14	A"	725	677	103.13
15	A"	547	510	3.78

Atom	x (Å)	y (Å)
C1	0.000	0.415
C2	1.144	-0.388
N3	-1.183	-0.121
H4	0.145	1.495
H5	2.132	0.045
H6	1.034	-1.461
H7	-1.891	0.609

	C1	C2	N3	H4	H5	H6	H7
C1		1.3971	1.2990	1.0898	2.1638	2.1418	1.9006
C2	1.3971		2.3425	2.1308	1.0785	1.0792	3.1939
N3	1.2990	2.3425		2.0918	3.3195	2.5909	1.0166
H4	1.0898	2.1308	2.0918		2.4598	3.0865	2.2199
H5	2.1638	1.0785	3.3195	2.4598		1.8634	4.0620
H6	2.1418	1.0792	2.5909	3.0865	1.8634		3.5832
H7	1.9006	3.1939	1.0166	2.2199	4.0620	3.5832

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCD/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	121.342	C1	C2	H6	119.202
C1	N3	H7	109.722	C2	C1	N3	120.604
C2	C1	H4	117.389	N3	C1	H4	122.007
H5	C2	H6	119.456

	hartrees
Energy at 0K	-133.030561
Energy at 298.15K
HF Energy	-132.515600
Nuclear repulsion energy	65.310755

Atom	x (Å)	y (Å)
C1	0.000	0.450
C2	1.117	-0.389
N3	-1.245	0.072
H4	0.176	1.522
H5	2.119	0.013
H6	0.996	-1.463
H7	-1.281	-0.947

	C1	C2	N3	H4	H5	H6	H7
C1		1.3970	1.3007	1.0862	2.1632	2.1565	1.8960
C2	1.3970		2.4063	2.1300	1.0789	1.0810	2.4627
N3	1.3007	2.4063		2.0295	3.3637	2.7157	1.0203
H4	1.0862	2.1300	2.0295		2.4601	3.0953	2.8672
H5	2.1632	1.0789	3.3637	2.4601		1.8544	3.5329
H6	2.1565	1.0810	2.7157	3.0953	1.8544		2.3345
H7	1.8960	2.4627	1.0203	2.8672	3.5329	2.3345

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.247	C1	C2	H6	120.443
C1	N3	H7	108.949	C2	C1	N3	126.211
C2	C1	H4	117.591	N3	C1	H4	116.197
H5	C2	H6	118.310

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCD/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)