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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	-132.896305
Energy at 298.15K	-132.900531
HF Energy	-132.487089
Nuclear repulsion energy	64.816862

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3504	3360	1.23
2	A'	3338	3201	1.31
3	A'	3209	3078	4.85
4	A'	3120	2992	33.97
5	A'	1515	1453	12.70
6	A'	1461	1401	12.53
7	A'	1386	1329	12.61
8	A'	1239	1188	25.71
9	A'	1064	1021	6.19
10	A'	1007	965	11.45
11	A'	492	472	15.60
12	A"	1126	1079	0.04
13	A"	846	811	4.91
14	A"	734	704	109.93
15	A"	524	503	1.69

Atom	x (Å)	y (Å)
C1	0.000	0.420
C2	1.148	-0.406
N3	-1.188	-0.108
H4	0.163	1.511
H5	2.151	0.020
H6	1.020	-1.489
H7	-1.900	0.630

	C1	C2	N3	H4	H5	H6	H7
C1		1.4141	1.3005	1.1027	2.1875	2.1648	1.9117
C2	1.4141		2.3548	2.1551	1.0899	1.0908	3.2191
N3	1.3005	2.3548		2.1086	3.3415	2.6046	1.0255
H4	1.1027	2.1551	2.1086		2.4847	3.1202	2.2429
H5	2.1875	1.0899	3.3415	2.4847		1.8862	4.0965
H6	2.1648	1.0908	2.6046	3.1202	1.8862		3.6081
H7	1.9117	3.2191	1.0255	2.2429	4.0965	3.6081

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: MP2/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	121.223	C1	C2	H6	119.028
C1	N3	H7	109.986	C2	C1	N3	120.278
C2	C1	H4	117.270	N3	C1	H4	122.452
H5	C2	H6	119.749

	hartrees
Energy at 0K	-132.895120
Energy at 298.15K	-132.899333
HF Energy	-132.486219
Nuclear repulsion energy	64.811836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3449	3307	2.93
2	A'	3319	3183	3.64
3	A'	3195	3064	3.87
4	A'	3176	3046	15.67
5	A'	1511	1449	7.18
6	A'	1447	1388	0.62
7	A'	1393	1336	20.75
8	A'	1229	1179	34.01
9	A'	1089	1045	33.04
10	A'	992	951	0.08
11	A'	496	475	8.97
12	A"	1153	1106	51.71
13	A"	858	822	65.76
14	A"	735	705	0.45
15	A"	495	474	0.01

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.123	-0.408
N3	-1.250	0.091
H4	0.193	1.534
H5	2.139	-0.009
H6	0.987	-1.492
H7	-1.306	-0.937

	C1	C2	N3	H4	H5	H6	H7
C1		1.4147	1.3016	1.0986	2.1880	2.1800	1.9072
C2	1.4147		2.4256	2.1528	1.0906	1.0925	2.4869
N3	1.3016	2.4256		2.0409	3.3907	2.7405	1.0297
H4	1.0986	2.1528	2.0409		2.4835	3.1278	2.8904
H5	2.1880	1.0906	3.3907	2.4835		1.8770	3.5679
H6	2.1800	1.0925	2.7405	3.1278	1.8770		2.3594
H7	1.9072	2.4869	1.0297	2.8904	3.5679	2.3594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.162	C1	C2	H6	120.256
C1	N3	H7	109.233	C2	C1	N3	126.451
C2	C1	H4	117.312	N3	C1	H4	116.237
H5	C2	H6	118.582

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: MP2/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)