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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS NH up	¹A^'
1	2	no	CS NH down	¹A^'

	hartrees
Energy at 0K	-133.591489
Energy at 298.15K	-133.596969
HF Energy	-133.120587
Nuclear repulsion energy	70.921698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3306	1.50
2	A'	3205	3038	8.97
3	A'	3087	2926	20.17
4	A'	3078	2918	43.42
5	A'	1700	1612	43.98
6	A'	1501	1423	12.11
7	A'	1451	1375	14.89
8	A'	1415	1341	10.18
9	A'	1295	1227	28.89
10	A'	1077	1021	31.55
11	A'	943	893	5.00
12	A'	497	471	16.89
13	A"	3162	2997	12.56
14	A"	1492	1415	9.84
15	A"	1137	1078	1.76
16	A"	1092	1035	16.43
17	A"	687	651	54.03
18	A"	186	177	1.58

Atom	x (Å)	y (Å)	z (Å)
C1	-1.038	-0.622	0.000
C2	0.000	0.451	0.000
N3	1.246	0.168	0.000
H4	-0.558	-1.598	0.000
H5	-1.678	-0.531	0.880
H6	-1.678	-0.531	-0.880
H7	-0.372	1.481	0.000
H8	1.791	1.032	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4932	2.4173	1.0877	1.0915	1.0915	2.2063	3.2770
C2	1.4932		1.2780	2.1241	2.1339	2.1339	1.0952	1.8825
N3	2.4173	1.2780		2.5252	3.1327	3.1327	2.0840	1.0213
H4	1.0877	2.1241	2.5252		1.7796	1.7796	3.0851	3.5267
H5	1.0915	2.1339	3.1327	1.7796		1.7593	2.5549	3.9049
H6	1.0915	2.1339	3.1327	1.7796	1.7593		2.5549	3.9049
H7	2.2063	1.0952	2.0840	3.0851	2.5549	2.5549		2.2087
H8	3.2770	1.8825	1.0213	3.5267	3.9049	3.9049	2.2087

All results from a given calculation for CH₃CHNH (ethanimine)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

	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	N3	121.253	C1	C2	H7	116.093
C2	C1	H4	109.774	C2	C1	H5	110.332
C2	C1	H6	110.332	C2	N3	H8	109.406
N3	C2	H7	122.653	H4	C1	H5	109.488
H4	C1	H6	109.488	H5	C1	H6	107.387

	hartrees
Energy at 0K	-133.589797
Energy at 298.15K	-133.595246
HF Energy	-133.119152
Nuclear repulsion energy	70.877269

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3450	3270	5.11
2	A'	3184	3018	25.35
3	A'	3147	2983	21.65
4	A'	3080	2920	8.35
5	A'	1692	1603	41.06
6	A'	1505	1427	23.39
7	A'	1457	1382	13.55
8	A'	1422	1348	6.50
9	A'	1288	1221	46.32
10	A'	1084	1027	20.06
11	A'	924	876	3.07
12	A'	493	468	9.99
13	A"	3166	3001	9.43
14	A"	1488	1411	9.55
15	A"	1168	1107	43.18
16	A"	1082	1026	7.26
17	A"	680	645	10.55
18	A"	171	162	0.43

Atom	x (Å)	y (Å)	z (Å)
C1	-1.024	-0.611	0.000
C2	0.000	0.483	0.000
N3	1.272	0.364	0.000
H4	-0.548	-1.592	0.000
H5	-1.665	-0.528	0.880
H6	-1.665	-0.528	-0.880
H7	-0.390	1.501	0.000
H8	1.509	-0.632	0.000

	C1	C2	N3	H4	H5	H6	H7	H8
C1		1.4991	2.4947	1.0901	1.0912	1.0912	2.2056	2.5335
C2	1.4991		1.2776	2.1467	2.1374	2.1374	1.0901	1.8768
N3	2.4947	1.2776		2.6721	3.1928	3.1928	2.0139	1.0242
H4	1.0901	2.1467	2.6721		1.7752	1.7752	3.0974	2.2705
H5	1.0912	2.1374	3.1928	1.7752		1.7593	2.5529	3.2951
H6	1.0912	2.1374	3.1928	1.7752	1.7593		2.5529	3.2951
H7	2.2056	1.0901	2.0139	3.0974	2.5529	2.5529		2.8565
H8	2.5335	1.8768	1.0242	2.2705	3.2951	3.2951	2.8565

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	N3	127.735	C1	C2	H7	115.931
C2	C1	H4	111.027	C2	C1	H5	110.214
C2	C1	H6	110.214	C2	N3	H8	108.753
N3	C2	H7	116.333	H4	C1	H5	108.934
H4	C1	H6	108.934	H5	C1	H6	107.432

All results from a given calculation for CH3CHNH (ethanimine)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (CS NH up)

Conformer 2 (CS NH down)

All results from a given calculation for CH₃CHNH (ethanimine)