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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	-477.850842
Energy at 298.15K
HF Energy	-477.657510
Nuclear repulsion energy	107.219605

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3133	3133	25.98
2	A'	3086	3086	23.11
3	A'	3060	3060	20.12
4	A'	2722	2722	7.80
5	A'	1520	1520	2.17
6	A'	1505	1505	2.80
7	A'	1432	1432	3.95
8	A'	1332	1332	47.04
9	A'	1127	1127	2.34
10	A'	1009	1009	3.10
11	A'	877	877	2.23
12	A'	681	681	1.55
13	A'	308	308	2.21
14	A"	3149	3149	31.84
15	A"	3126	3126	0.56
16	A"	1508	1508	9.07
17	A"	1288	1288	1.40
18	A"	1069	1069	1.99
19	A"	805	805	5.34
20	A"	262	262	0.95
21	A"	162	162	20.62

Atom	x (Å)	y (Å)	z (Å)
C1	1.518	0.694	0.000
C2	0.000	0.832	0.000
S3	-0.758	-0.841	0.000
H4	1.984	1.682	0.000
H5	1.865	0.156	0.884
H6	1.865	0.156	-0.884
H7	-0.331	1.373	0.886
H8	-0.331	1.373	-0.886
H9	-2.038	-0.438	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5244	2.7449	1.0921	1.0917	1.0917	2.1603	2.1603	3.7320
C2	1.5244		1.8364	2.1580	2.1716	2.1716	1.0900	1.0900	2.4015
S3	2.7449	1.8364		3.7253	2.9413	2.9413	2.4226	2.4226	1.3422
H4	1.0921	2.1580	3.7253		1.7677	1.7677	2.4979	2.4979	4.5463
H5	1.0917	2.1716	2.9413	1.7677		1.7689	2.5106	3.0722	4.0454
H6	1.0917	2.1716	2.9413	1.7677	1.7689		3.0722	2.5106	4.0454
H7	2.1603	1.0900	2.4226	2.4979	2.5106	3.0722		1.7726	2.6420
H8	2.1603	1.0900	2.4226	2.4979	3.0722	2.5106	1.7726		2.6420
H9	3.7320	2.4015	1.3422	4.5463	4.0454	4.0454	2.6420	2.6420

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP=FULL/6-311G**

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	109.168	C1	C2	H7	110.342
C1	C2	H8	110.342	C2	C1	H4	110.037
C2	C1	H5	111.142	C2	C1	H6	111.142
C2	S3	H9	96.915	S3	C2	H7	109.079
S3	C2	H8	109.079	H4	C1	H5	108.090
H4	C1	H6	108.090	H5	C1	H6	108.230
H7	C2	H8	108.804

	hartrees
Energy at 0K	-477.851789
Energy at 298.15K	-477.858157
HF Energy	-477.658284
Nuclear repulsion energy	106.991601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3150	30.53
2	A	3130	3130	8.21
3	A	3120	3120	25.74
4	A	3088	3088	14.64
5	A	3053	3053	25.60
6	A	2721	2721	7.44
7	A	1513	1513	3.00
8	A	1507	1507	9.52
9	A	1493	1493	1.22
10	A	1431	1431	3.45
11	A	1335	1335	24.66
12	A	1299	1299	3.66
13	A	1141	1141	11.88
14	A	1083	1083	0.40
15	A	1000	1000	7.05
16	A	888	888	7.88
17	A	753	753	2.51
18	A	667	667	4.02
19	A	333	333	1.76
20	A	274	274	1.35
21	A	221	221	17.46

Atom	x (Å)	y (Å)	z (Å)
C1	1.640	-0.352	-0.053
C2	0.499	0.646	0.090
S3	-1.166	-0.100	-0.079
H4	2.604	0.160	0.013
H5	1.605	-1.105	0.736
H6	1.587	-0.868	-1.013
H7	0.554	1.176	1.042
H8	0.540	1.396	-0.701
H9	-1.065	-0.932	0.969

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5227	2.8182	1.0937	1.0921	1.0907	2.1710	2.1644	2.9494
C2	1.5227		1.8331	2.1618	2.1696	2.1665	1.0901	1.0911	2.3896
S3	2.8182	1.8331		3.7810	3.0590	3.0073	2.4172	2.3527	1.3427
H4	1.0937	2.1618	3.7810		1.7672	1.7735	2.5088	2.5099	3.9458
H5	1.0921	2.1696	3.0590	1.7672		1.7652	2.5299	3.0752	2.6854
H6	1.0907	2.1665	3.0073	1.7735	1.7652		3.0767	2.5138	3.3111
H7	2.1710	1.0901	2.4172	2.5088	2.5299	3.0767		1.7572	2.6586
H8	2.1644	1.0911	2.3527	2.5099	3.0752	2.5138	1.7572		3.2841
H9	2.9494	2.3896	1.3427	3.9458	2.6854	3.3111	2.6586	3.2841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.917	C1	C2	H7	111.308
C1	C2	H8	110.724	C2	C1	H4	110.357
C2	C1	H5	111.077	C2	C1	H6	110.912
C2	S3	H9	96.379	S3	C2	H7	108.894
S3	C2	H8	104.242	H4	C1	H5	107.895
H4	C1	H6	108.560	H5	C1	H6	107.934
H7	C2	H8	107.339

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B2PLYP=FULL/6-311G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)