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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	-133.128839
Energy at 298.15K	-133.132987
HF Energy	-132.518593
Nuclear repulsion energy	65.041999

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3462	3336
2	A'	3254	3136
3	A'	3169	3054
4	A'	3088	2976
5	A'	1514	1459
6	A'	1462	1409
7	A'	1367	1317
8	A'	1236	1191
9	A'	1102	1062
10	A'	987	951
11	A'	479	461
12	A"	1047	1009
13	A"	816	786
14	A"	680	655
15	A"	493	475

Atom	x (Å)	y (Å)
C1	0.000	0.419
C2	1.151	-0.375
N3	-1.187	-0.138
H4	0.128	1.499
H5	2.134	0.068
H6	1.052	-1.450
H7	-1.909	0.582

	C1	C2	N3	H4	H5	H6	H7
C1		1.3984	1.3114	1.0878	2.1626	2.1447	1.9155
C2	1.3984		2.3501	2.1354	1.0780	1.0793	3.2055
N3	1.3114	2.3501		2.1000	3.3274	2.5952	1.0187
H4	1.0878	2.1354	2.1000		2.4645	3.0906	2.2338
H5	2.1626	1.0780	3.3274	2.4645		1.8636	4.0749
H6	2.1447	1.0793	2.5952	3.0906	1.8636		3.5904
H7	1.9155	3.2055	1.0187	2.2338	4.0749	3.5904

All results from a given calculation for CH₂CHNH (vinylazine)

using model chemistry: CCSD(T)=FULL/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	121.147	C1	C2	H6	119.347
C1	N3	H7	109.946	C2	C1	N3	120.255
C2	C1	H4	117.854	N3	C1	H4	121.891
H5	C2	H6	119.506

	hartrees
Energy at 0K	-133.128093
Energy at 298.15K	-133.132249
HF Energy	-132.517642
Nuclear repulsion energy	65.064844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3414	3290
2	A'	3241	3123
3	A'	3163	3048
4	A'	3143	3029
5	A'	1508	1454
6	A'	1459	1406
7	A'	1387	1337
8	A'	1235	1191
9	A'	1135	1094
10	A'	979	943
11	A'	485	468
12	A"	1088	1048
13	A"	827	797
14	A"	690	665
15	A"	475	458

Atom	x (Å)	y (Å)
C1	0.000	0.452
C2	1.125	-0.380
N3	-1.252	0.061
H4	0.163	1.524
H5	2.123	0.028
H6	1.007	-1.454
H7	-1.280	-0.961

	C1	C2	N3	H4	H5	H6	H7
C1		1.3997	1.3117	1.0841	2.1653	2.1561	1.9070
C2	1.3997		2.4178	2.1336	1.0780	1.0807	2.4745
N3	1.3117	2.4178		2.0353	3.3753	2.7199	1.0227
H4	1.0841	2.1336	2.0353		2.4663	3.0957	2.8739
H5	2.1653	1.0780	3.3753	2.4663		1.8555	3.5440
H6	2.1561	1.0807	2.7199	3.0957	1.8555		2.3393
H7	1.9070	2.4745	1.0227	2.8739	3.5440	2.3393

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	121.284	C1	C2	H6	120.197
C1	N3	H7	108.931	C2	C1	N3	126.150
C2	C1	H4	117.853	N3	C1	H4	115.998
H5	C2	H6	118.520

All results from a given calculation for CH2CHNH (vinylazine)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (CS trans)

All results from a given calculation for CH₂CHNH (vinylazine)