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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	-477.220533
Energy at 298.15K
HF Energy	-476.748365
Nuclear repulsion energy	107.352549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	2976	27.22
2	A'	3131	2924	24.05
3	A'	3105	2899	23.61
4	A'	2772	2589	17.28
5	A'	1548	1445	1.56
6	A'	1538	1437	4.01
7	A'	1469	1371	3.51
8	A'	1368	1278	42.94
9	A'	1149	1073	2.93
10	A'	1029	961	1.35
11	A'	902	842	3.41
12	A'	704	657	0.64
13	A'	312	292	2.18
14	A"	3198	2986	31.79
15	A"	3177	2966	0.04
16	A"	1535	1433	7.77
17	A"	1302	1216	0.42
18	A"	1085	1013	1.04
19	A"	811	757	2.00
20	A"	258	241	0.66
21	A"	119	111	18.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.520	0.693	0.000
C2	0.000	0.827	0.000
S3	-0.759	-0.839	0.000
H4	1.981	1.681	0.000
H5	1.865	0.156	0.884
H6	1.865	0.156	-0.884
H7	-0.327	1.373	0.884
H8	-0.327	1.373	-0.884
H9	-2.030	-0.428	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5255	2.7456	1.0910	1.0908	1.0908	2.1576	2.1576	3.7222
C2	1.5255		1.8309	2.1574	2.1707	2.1707	1.0897	1.0897	2.3867
S3	2.7456	1.8309		3.7229	2.9427	2.9427	2.4214	2.4214	1.3355
H4	1.0910	2.1574	3.7229		1.7670	1.7670	2.4909	2.4909	4.5318
H5	1.0908	2.1707	2.9427	1.7670		1.7688	2.5077	3.0687	4.0368
H6	1.0908	2.1707	2.9427	1.7670	1.7688		3.0687	2.5077	4.0368
H7	2.1576	1.0897	2.4214	2.4909	2.5077	3.0687		1.7687	2.6320
H8	2.1576	1.0897	2.4214	2.4909	3.0687	2.5077	1.7687		2.6320
H9	3.7222	2.3867	1.3355	4.5318	4.0368	4.0368	2.6320	2.6320

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: CCSD/6-31+G**

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	109.439	C1	C2	H7	110.069
C1	C2	H8	110.069	C2	C1	H4	109.969
C2	C1	H5	111.044	C2	C1	H6	111.044
C2	S3	H9	96.581	S3	C2	H7	109.374
S3	C2	H8	109.374	H4	C1	H5	108.169
H4	C1	H6	108.169	H5	C1	H6	108.347
H7	C2	H8	108.498

	hartrees
Energy at 0K	-477.221826
Energy at 298.15K
HF Energy	-476.748909
Nuclear repulsion energy	107.198639

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	2987	31.27
2	A	3181	2970	13.84
3	A	3171	2961	20.38
4	A	3131	2924	17.99
5	A	3098	2893	26.53
6	A	2767	2584	14.98
7	A	1543	1440	2.33
8	A	1538	1436	8.36
9	A	1523	1422	1.36
10	A	1468	1370	3.39
11	A	1373	1282	22.36
12	A	1316	1229	2.30
13	A	1168	1090	13.21
14	A	1104	1031	0.53
15	A	1024	956	4.13
16	A	909	849	8.00
17	A	767	717	1.56
18	A	694	648	2.53
19	A	340	317	2.38
20	A	276	257	2.48
21	A	245	229	16.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.635	-0.352	-0.055
C2	0.494	0.649	0.090
S3	-1.165	-0.098	-0.075
H4	2.598	0.162	0.008
H5	1.603	-1.102	0.737
H6	1.579	-0.869	-1.013
H7	0.561	1.176	1.042
H8	0.542	1.399	-0.700
H9	-1.020	-0.980	0.918

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5243	2.8121	1.0924	1.0915	1.0900	2.1660	2.1621	2.8976
C2	1.5243		1.8273	2.1604	2.1705	2.1669	1.0901	1.0906	2.3734
S3	2.8121	1.8273		3.7727	3.0545	3.0007	2.4188	2.3549	1.3362
H4	1.0924	2.1604	3.7727		1.7657	1.7723	2.4993	2.5013	3.9017
H5	1.0915	2.1705	3.0545	1.7657		1.7657	2.5234	3.0730	2.6325
H6	1.0900	2.1669	3.0007	1.7723	1.7657		3.0724	2.5128	3.2402
H7	2.1660	1.0901	2.4188	2.4993	2.5234	3.0724		1.7560	2.6768
H8	2.1621	1.0906	2.3549	2.5013	3.0730	2.5128	1.7560		3.2740
H9	2.8976	2.3734	1.3362	3.9017	2.6325	3.2402	2.6768	3.2740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.775	C1	C2	H7	110.797
C1	C2	H8	110.458	C2	C1	H4	110.217
C2	C1	H5	111.073	C2	C1	H6	110.872
C2	S3	H9	95.976	S3	C2	H7	109.398
S3	C2	H8	104.789	H4	C1	H5	107.902
H4	C1	H6	108.602	H5	C1	H6	108.076
H7	C2	H8	107.275

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: CCSD/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)