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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	-133.051631
Energy at 298.15K	-133.055815
HF Energy	-132.518522
Nuclear repulsion energy	64.944574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3334	1.00
2	A'	3288	3142	2.57
3	A'	3179	3038	3.57
4	A'	3106	2969	29.79
5	A'	1522	1455	9.29
6	A'	1472	1407	2.23
7	A'	1374	1313	25.02
8	A'	1247	1191	9.09
9	A'	1108	1059	19.44
10	A'	1003	959	9.06
11	A'	488	466	12.62
12	A"	1055	1009	0.42
13	A"	813	777	8.51
14	A"	690	659	102.65
15	A"	517	494	4.08

Atom	x (Å)	y (Å)
C1	0.000	0.419
C2	1.153	-0.378
N3	-1.190	-0.135
H4	0.130	1.501
H5	2.138	0.064
H6	1.053	-1.454
H7	-1.907	0.589

	C1	C2	N3	H4	H5	H6	H7
C1		1.4014	1.3125	1.0901	2.1674	2.1487	1.9143
C2	1.4014		2.3556	2.1396	1.0798	1.0806	3.2088
N3	1.3125	2.3556		2.1018	3.3341	2.6027	1.0186
H4	1.0901	2.1396	2.1018		2.4697	3.0961	2.2312
H5	2.1674	1.0798	3.3341	2.4697		1.8656	4.0788
H6	2.1487	1.0806	2.6027	3.0961	1.8656		3.5968
H7	1.9143	3.2088	1.0186	2.2312	4.0788	3.5968

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCSD/aug-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	121.194	C1	C2	H6	119.365
C1	N3	H7	109.766	C2	C1	N3	120.411
C2	C1	H4	117.815	N3	C1	H4	121.775
H5	C2	H6	119.441

	hartrees
Energy at 0K	-133.050771
Energy at 298.15K	-133.054947
HF Energy	-132.517596
Nuclear repulsion energy	64.975064

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3439	3287	3.52
2	A'	3272	3128	5.50
3	A'	3167	3027	2.83
4	A'	3155	3015	14.72
5	A'	1514	1447	5.99
6	A'	1464	1400	2.08
7	A'	1389	1327	15.22
8	A'	1236	1181	28.77
9	A'	1134	1084	24.26
10	A'	991	947	0.32
11	A'	492	471	9.04
12	A"	1085	1037	51.58
13	A"	819	782	60.56
14	A"	699	668	2.57
15	A"	488	467	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.454
C2	1.126	-0.382
N3	-1.253	0.062
H4	0.163	1.528
H5	2.126	0.026
H6	1.009	-1.458
H7	-1.283	-0.960

	C1	C2	N3	H4	H5	H6	H7
C1		1.4024	1.3130	1.0865	2.1689	2.1616	1.9097
C2	1.4024		2.4202	2.1392	1.0802	1.0824	2.4781
N3	1.3130	2.4202		2.0383	3.3796	2.7249	1.0223
H4	1.0865	2.1392	2.0383		2.4723	3.1036	2.8781
H5	2.1689	1.0802	3.3796	2.4723		1.8577	3.5496
H6	2.1616	1.0824	2.7249	3.1036	1.8577		2.3457
H7	1.9097	2.4781	1.0223	2.8781	3.5496	2.3457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.230	C1	C2	H6	120.358
C1	N3	H7	109.088	C2	C1	N3	126.040
C2	C1	H4	117.969	N3	C1	H4	115.991
H5	C2	H6	118.411

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCSD/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)