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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	-132.950291
Energy at 298.15K	-132.954461
HF Energy	-132.487277
Nuclear repulsion energy	64.317181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3458	3458	0.84
2	A'	3292	3292	3.99
3	A'	3176	3176	4.38
4	A'	3110	3110	32.46
5	A'	1514	1514	8.56
6	A'	1458	1458	1.79
7	A'	1363	1363	23.18
8	A'	1241	1241	7.92
9	A'	1110	1110	19.16
10	A'	994	994	8.92
11	A'	483	483	12.38
12	A"	1034	1034	0.46
13	A"	805	805	9.58
14	A"	687	687	101.32
15	A"	516	516	3.37

Atom	x (Å)	y (Å)
C1	0.000	0.424
C2	1.163	-0.383
N3	-1.201	-0.136
H4	0.132	1.518
H5	2.160	0.063
H6	1.062	-1.471
H7	-1.920	0.599

	C1	C2	N3	H4	H5	H6	H7
C1		1.4150	1.3253	1.1019	2.1895	2.1721	1.9276
C2	1.4150		2.3770	2.1621	1.0920	1.0928	3.2349
N3	1.3253	2.3770		2.1240	3.3669	2.6281	1.0274
H4	1.1019	2.1621	2.1240		2.4957	3.1301	2.2477
H5	2.1895	1.0920	3.3669	2.4957		1.8861	4.1142
H6	2.1721	1.0928	2.6281	3.1301	1.8861		3.6298
H7	1.9276	3.2349	1.0274	2.2477	4.1142	3.6298

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCSD=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	121.159	C1	C2	H6	119.470
C1	N3	H7	109.377	C2	C1	N3	120.283
C2	C1	H4	117.882	N3	C1	H4	121.834
H5	C2	H6	119.371

	hartrees
Energy at 0K	-132.949357
Energy at 298.15K	-132.953512
HF Energy	-132.486345
Nuclear repulsion energy	64.329903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3410	3410	5.96
2	A'	3275	3275	7.60
3	A'	3165	3165	6.52
4	A'	3159	3159	13.78
5	A'	1504	1504	5.06
6	A'	1453	1453	2.49
7	A'	1378	1378	15.42
8	A'	1233	1233	25.01
9	A'	1133	1133	23.43
10	A'	982	982	0.30
11	A'	488	488	9.03
12	A"	1073	1073	53.34
13	A"	806	806	56.77
14	A"	690	690	3.08
15	A"	483	483	0.00

Atom	x (Å)	y (Å)
C1	0.000	0.457
C2	1.137	-0.388
N3	-1.266	0.066
H4	0.167	1.543
H5	2.149	0.024
H6	1.019	-1.477
H7	-1.295	-0.965

	C1	C2	N3	H4	H5	H6	H7
C1		1.4171	1.3250	1.0983	2.1920	2.1863	1.9233
C2	1.4171		2.4455	2.1615	1.0925	1.0946	2.4993
N3	1.3250	2.4455		2.0575	3.4149	2.7573	1.0312
H4	1.0983	2.1615	2.0575		2.4974	3.1378	2.9025
H5	2.1920	1.0925	3.4149	2.4974		1.8780	3.5827
H6	2.1863	1.0946	2.7573	3.1378	1.8780		2.3703
H7	1.9233	2.4993	1.0312	2.9025	3.5827	2.3703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.187	C1	C2	H6	120.479
C1	N3	H7	108.791	C2	C1	N3	126.175
C2	C1	H4	117.926	N3	C1	H4	115.899
H5	C2	H6	118.335

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCSD=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)