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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

	hartrees
Energy at 0K	-477.355844
Energy at 298.15K
HF Energy	-476.806242
Nuclear repulsion energy	107.896433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3164	14.95
2	A'	3100	3100	17.03
3	A'	3072	3072	15.71
4	A'	2761	2761	1.04
5	A'	1521	1521	2.51
6	A'	1508	1508	2.90
7	A'	1418	1418	3.28
8	A'	1304	1304	27.31
9	A'	1124	1124	1.23
10	A'	1012	1012	2.71
11	A'	866	866	0.93
12	A'	704	704	0.86
13	A'	306	306	1.83
14	A"	3172	3172	14.97
15	A"	3150	3150	0.38
16	A"	1513	1513	9.03
17	A"	1279	1279	0.35
18	A"	1057	1057	0.53
19	A"	798	798	2.86
20	A"	261	261	1.44
21	A"	185	185	13.20

Atom	x (Å)	y (Å)	z (Å)
C1	1.512	0.668	0.000
C2	0.000	0.834	0.000
S3	-0.754	-0.826	0.000
H4	1.997	1.643	0.000
H5	1.840	0.121	0.883
H6	1.840	0.121	-0.883
H7	-0.328	1.374	0.886
H8	-0.328	1.374	-0.886
H9	-2.031	-0.429	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5205	2.7135	1.0893	1.0894	1.0894	2.1600	2.1600	3.7089
C2	1.5205		1.8226	2.1548	2.1620	2.1620	1.0880	1.0880	2.3919
S3	2.7135	1.8226		3.6963	2.8993	2.8993	2.4095	2.4095	1.3376
H4	1.0893	2.1548	3.6963		1.7666	1.7666	2.5021	2.5021	4.5301
H5	1.0894	2.1620	2.8993	1.7666		1.7656	2.5042	3.0657	4.0091
H6	1.0894	2.1620	2.8993	1.7666	1.7656		3.0657	2.5042	4.0091
H7	2.1600	1.0880	2.4095	2.5021	2.5042	3.0657		1.7713	2.6342
H8	2.1600	1.0880	2.4095	2.5021	3.0657	2.5042	1.7713		2.6342
H9	3.7089	2.3919	1.3376	4.5301	4.0091	4.0091	2.6342	2.6342

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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	S3	108.178	C1	C2	H7	110.700
C1	C2	H8	110.700	C2	C1	H4	110.213
C2	C1	H5	110.782	C2	C1	H6	110.782
C2	S3	H9	97.188	S3	C2	H7	109.128
S3	C2	H8	109.128	H4	C1	H5	108.362
H4	C1	H6	108.362	H5	C1	H6	108.257
H7	C2	H8	108.974

	hartrees
Energy at 0K	-477.356545
Energy at 298.15K
HF Energy	-476.806712
Nuclear repulsion energy	107.586077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3174	3174	15.94	11.95	0.74	0.85
2	A	3154	3154	12.37	65.12	0.71	0.83
3	A	3146	3146	8.79	95.04	0.69	0.82
4	A	3098	3098	11.34	116.57	0.08	0.15
5	A	3066	3066	19.54	188.17	0.02	0.05
6	A	2755	2755	0.89	113.65	0.18	0.30
7	A	1515	1515	2.47	2.81	0.75	0.86
8	A	1510	1510	9.86	4.48	0.74	0.85
9	A	1494	1494	1.43	6.65	0.69	0.82
10	A	1417	1417	4.05	0.22	0.58	0.74
11	A	1313	1313	17.19	2.20	0.29	0.45
12	A	1292	1292	2.69	1.41	0.74	0.85
13	A	1131	1131	6.01	3.52	0.23	0.37
14	A	1083	1083	0.47	4.18	0.17	0.29
15	A	1005	1005	5.51	3.54	0.75	0.86
16	A	880	880	5.34	1.63	0.22	0.37
17	A	747	747	1.50	3.17	0.17	0.29
18	A	685	685	2.47	12.56	0.18	0.30
19	A	332	332	1.12	1.21	0.20	0.33
20	A	265	265	1.02	0.10	0.31	0.47
21	A	208	208	12.92	0.52	0.51	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.627	-0.352	-0.053
C2	0.494	0.649	0.090
S3	-1.156	-0.101	-0.079
H4	2.592	0.150	0.019
H5	1.576	-1.105	0.733
H6	1.568	-0.863	-1.013
H7	0.547	1.179	1.039
H8	0.532	1.395	-0.704
H9	-1.044	-0.931	0.965

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5185	2.7940	1.0910	1.0897	1.0884	2.1691	2.1624	2.9159
C2	1.5185		1.8206	2.1578	2.1590	2.1575	1.0884	1.0897	2.3725
S3	2.7940	1.8206		3.7580	3.0218	2.9787	2.4053	2.3404	1.3381
H4	1.0910	2.1578	3.7580		1.7658	1.7719	2.5071	2.5137	3.9096
H5	1.0897	2.1590	3.0218	1.7658		1.7626	2.5239	3.0669	2.6358
H6	1.0884	2.1575	2.9787	1.7719	1.7626		3.0697	2.5038	3.2765
H7	2.1691	1.0884	2.4053	2.5071	2.5239	3.0697		1.7562	2.6432
H8	2.1624	1.0897	2.3404	2.5137	3.0669	2.5038	1.7562		3.2677
H9	2.9159	2.3725	1.3381	3.9096	2.6358	3.2765	2.6432	3.2677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.294	C1	C2	H7	111.563
C1	C2	H8	110.937	C2	C1	H4	110.495
C2	C1	H5	110.670	C2	C1	H6	110.626
C2	S3	H9	96.170	S3	C2	H7	108.942
S3	C2	H8	104.233	H4	C1	H5	108.142
H4	C1	H6	108.785	H5	C1	H6	108.039
H7	C2	H8	107.473

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2/daug-cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)