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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	-477.246753
Energy at 298.15K
HF Energy	-476.763077
Nuclear repulsion energy	106.827382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	2994	20.50
2	A'	3120	2934	22.83
3	A'	3095	2910	20.10
4	A'	2769	2604	10.38
5	A'	1509	1419	1.54
6	A'	1501	1411	1.96
7	A'	1423	1338	2.36
8	A'	1319	1240	34.00
9	A'	1130	1063	1.62
10	A'	1020	959	2.04
11	A'	880	827	1.65
12	A'	700	658	0.67
13	A'	309	290	1.95
14	A"	3192	3001	31.04
15	A"	3170	2980	0.81
16	A"	1498	1408	6.91
17	A"	1280	1204	0.65
18	A"	1056	993	0.37
19	A"	796	748	2.41
20	A"	265	249	1.08
21	A"	183	172	17.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.524	0.691	0.000
C2	0.000	0.833	0.000
S3	-0.760	-0.841	0.000
H4	1.999	1.685	0.000
H5	1.868	0.144	0.892
H6	1.868	0.144	-0.892
H7	-0.333	1.384	0.893
H8	-0.333	1.384	-0.893
H9	-2.044	-0.427	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5303	2.7502	1.1019	1.1020	1.1020	2.1735	2.1735	3.7384
C2	1.5303		1.8381	2.1728	2.1818	2.1818	1.1008	1.1008	2.4006
S3	2.7502	1.8381		3.7407	2.9452	2.9452	2.4349	2.4349	1.3482
H4	1.1019	2.1728	3.7407		1.7860	1.7860	2.5147	2.5147	4.5608
H5	1.1020	2.1818	2.9452	1.7860		1.7850	2.5260	3.0934	4.0524
H6	1.1020	2.1818	2.9452	1.7860	1.7850		3.0934	2.5260	4.0524
H7	2.1735	1.1008	2.4349	2.5147	2.5260	3.0934		1.7859	2.6463
H8	2.1735	1.1008	2.4349	2.5147	3.0934	2.5260	1.7859		2.6463
H9	3.7384	2.4006	1.3482	4.5608	4.0524	4.0524	2.6463	2.6463

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP3=FULL/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	109.122	C1	C2	H7	110.330
C1	C2	H8	110.330	C2	C1	H4	110.212
C2	C1	H5	110.915	C2	C1	H6	110.915
C2	S3	H9	96.565	S3	C2	H7	109.308
S3	C2	H8	109.308	H4	C1	H5	108.268
H4	C1	H6	108.268	H5	C1	H6	108.169
H7	C2	H8	108.422

	hartrees
Energy at 0K	-477.247840
Energy at 298.15K	-477.254211
HF Energy	-476.763800
Nuclear repulsion energy	106.602356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3003	26.94
2	A	3175	2986	16.21
3	A	3166	2977	12.54
4	A	3122	2935	17.35
5	A	3088	2904	23.59
6	A	2761	2596	10.05
7	A	1503	1413	2.04
8	A	1497	1407	8.06
9	A	1487	1398	0.62
10	A	1422	1337	1.86
11	A	1323	1244	21.36
12	A	1292	1214	2.23
13	A	1136	1068	6.68
14	A	1087	1023	0.74
15	A	1011	950	4.34
16	A	883	831	5.83
17	A	745	701	1.37
18	A	684	643	2.54
19	A	335	315	1.72
20	A	274	257	2.07
21	A	221	208	15.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.643	-0.353	-0.053
C2	0.498	0.649	0.090
S3	-1.168	-0.102	-0.081
H4	2.617	0.161	0.017
H5	1.602	-1.114	0.744
H6	1.589	-0.874	-1.022
H7	0.557	1.187	1.049
H8	0.541	1.405	-0.710
H9	-1.068	-0.913	0.992

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5287	2.8226	1.1034	1.1027	1.1011	2.1833	2.1770	2.9600
C2	1.5287		1.8347	2.1759	2.1807	2.1782	1.1011	1.1018	2.3892
S3	2.8226	1.8347		3.7952	3.0624	3.0135	2.4307	2.3638	1.3492
H4	1.1034	2.1759	3.7952		1.7843	1.7912	2.5222	2.5272	3.9610
H5	1.1027	2.1807	3.0624	1.7843		1.7823	2.5455	3.0964	2.6898
H6	1.1011	2.1782	3.0135	1.7912	1.7823		3.0982	2.5278	3.3348
H7	2.1833	1.1011	2.4307	2.5222	2.5455	3.0982		1.7722	2.6561
H8	2.1770	1.1018	2.3638	2.5272	3.0964	2.5278	1.7722		3.2965
H9	2.9600	2.3892	1.3492	3.9610	2.6898	3.3348	2.6561	3.2965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.803	C1	C2	H7	111.202
C1	C2	H8	110.657	C2	C1	H4	110.477
C2	C1	H5	110.895	C2	C1	H6	110.790
C2	S3	H9	96.053	S3	C2	H7	109.221
S3	C2	H8	104.433	H4	C1	H5	107.959
H4	C1	H6	108.677	H5	C1	H6	107.944
H7	C2	H8	107.119

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)