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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	-477.268727
Energy at 298.15K
HF Energy	-476.769936
Nuclear repulsion energy	106.554653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3128	3128	25.10
2	A'	3078	3078	20.59
3	A'	3046	3046	20.23
4	A'	2717	2717	5.03
5	A'	1496	1496	1.55
6	A'	1482	1482	2.46
7	A'	1411	1411	2.57
8	A'	1308	1308	30.29
9	A'	1119	1119	1.10
10	A'	1007	1007	2.38
11	A'	865	865	1.19
12	A'	687	687	1.15
13	A'	307	307	1.80
14	A"	3143	3143	25.01
15	A"	3121	3121	2.44
16	A"	1488	1488	7.31
17	A"	1267	1267	0.27
18	A"	1050	1050	0.54
19	A"	788	788	2.11
20	A"	252	252	0.74
21	A"	167	167	13.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.527	0.693	0.000
C2	0.000	0.839	0.000
S3	-0.761	-0.844	0.000
H4	2.002	1.688	0.000
H5	1.871	0.146	0.893
H6	1.871	0.146	-0.893
H7	-0.335	1.384	0.896
H8	-0.335	1.384	-0.896
H9	-2.052	-0.439	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5338	2.7563	1.1026	1.1024	1.1024	2.1783	2.1783	3.7541
C2	1.5338		1.8464	2.1750	2.1857	2.1857	1.1006	1.1006	2.4177
S3	2.7563	1.8464		3.7478	2.9505	2.9505	2.4381	2.4381	1.3528
H4	1.1026	2.1750	3.7478		1.7866	1.7866	2.5213	2.5213	4.5788
H5	1.1024	2.1857	2.9505	1.7866		1.7868	2.5290	3.0978	4.0659
H6	1.1024	2.1857	2.9505	1.7866	1.7868		3.0978	2.5290	4.0659
H7	2.1783	1.1006	2.4381	2.5213	2.5290	3.0978		1.7911	2.6599
H8	2.1783	1.1006	2.4381	2.5213	3.0978	2.5290	1.7911		2.6599
H9	3.7541	2.4177	1.3528	4.5788	4.0659	4.0659	2.6599	2.6599

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCD/daug-cc-pVDZ

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	108.909	C1	C2	H7	110.481
C1	C2	H8	110.481	C2	C1	H4	110.101
C2	C1	H5	110.947	C2	C1	H6	110.947
C2	S3	H9	96.969	S3	C2	H7	109.011
S3	C2	H8	109.011	H4	C1	H5	108.242
H4	C1	H6	108.242	H5	C1	H6	108.269
H7	C2	H8	108.918

	hartrees
Energy at 0K	-477.269516
Energy at 298.15K
HF Energy	-476.770502
Nuclear repulsion energy	106.319218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3143	28.00
2	A	3124	3124	7.24
3	A	3115	3115	24.90
4	A	3077	3077	14.47
5	A	3040	3040	24.42
6	A	2711	2711	4.70
7	A	1490	1490	1.79
8	A	1486	1486	7.98
9	A	1470	1470	0.65
10	A	1409	1409	2.95
11	A	1315	1315	19.98
12	A	1282	1282	2.28
13	A	1126	1126	5.90
14	A	1078	1078	0.51
15	A	1000	1000	4.76
16	A	873	873	4.83
17	A	737	737	1.04
18	A	673	673	2.84
19	A	330	330	0.90
20	A	256	256	1.02
21	A	202	202	12.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.647	-0.356	-0.053
C2	0.502	0.652	0.090
S3	-1.171	-0.101	-0.081
H4	2.622	0.157	0.023
H5	1.600	-1.119	0.742
H6	1.595	-0.872	-1.025
H7	0.556	1.185	1.052
H8	0.546	1.409	-0.710
H9	-1.081	-0.915	0.997

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5321	2.8294	1.1041	1.1029	1.1015	2.1875	2.1812	2.9761
C2	1.5321		1.8431	2.1773	2.1833	2.1819	1.1008	1.1021	2.4053
S3	2.8294	1.8431		3.8027	3.0647	3.0224	2.4336	2.3715	1.3536
H4	1.1041	2.1773	3.8027		1.7856	1.7918	2.5259	2.5319	3.9759
H5	1.1029	2.1833	3.0647	1.7856		1.7842	2.5481	3.0997	2.7012
H6	1.1015	2.1819	3.0224	1.7918	1.7842		3.1022	2.5301	3.3543
H7	2.1875	1.1008	2.4336	2.5259	2.5481	3.1022		1.7763	2.6635
H8	2.1812	1.1021	2.3715	2.5319	3.0997	2.5301	1.7763		3.3108
H9	2.9761	2.4053	1.3536	3.9759	2.7012	3.3543	2.6635	3.3108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.606	C1	C2	H7	111.313
C1	C2	H8	110.741	C2	C1	H4	110.313
C2	C1	H5	110.863	C2	C1	H6	110.831
C2	S3	H9	96.403	S3	C2	H7	108.889
S3	C2	H8	104.432	H4	C1	H5	108.011
H4	C1	H6	108.657	H5	C1	H6	108.074
H7	C2	H8	107.476

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCD/daug-cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)