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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	-477.197603
Energy at 298.15K	-477.203830
HF Energy	-476.748423
Nuclear repulsion energy	107.810714

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3029	19.17
2	A'	3151	2959	23.17
3	A'	3127	2937	20.21
4	A'	2831	2659	10.68
5	A'	1549	1455	2.65
6	A'	1535	1442	3.93
7	A'	1463	1374	5.14
8	A'	1365	1282	41.70
9	A'	1151	1081	2.94
10	A'	1035	972	1.73
11	A'	901	846	3.12
12	A'	717	673	0.42
13	A'	315	295	2.39
14	A"	3233	3036	22.91
15	A"	3209	3014	0.49
16	A"	1535	1442	9.32
17	A"	1303	1224	0.61
18	A"	1086	1020	1.11
19	A"	814	764	2.52
20	A"	265	249	0.86
21	A"	120	113	20.68

Atom	x (Å)	y (Å)	z (Å)
C1	1.514	0.681	0.000
C2	0.000	0.825	0.000
S3	-0.757	-0.832	0.000
H4	1.981	1.665	0.000
H5	1.854	0.143	0.882
H6	1.854	0.143	-0.882
H7	-0.322	1.372	0.883
H8	-0.322	1.372	-0.883
H9	-2.024	-0.425	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5206	2.7286	1.0885	1.0883	1.0883	2.1512	2.1512	3.7066
C2	1.5206		1.8214	2.1517	2.1638	2.1638	1.0879	1.0879	2.3785
S3	2.7286	1.8214		3.7051	2.9234	2.9234	2.4142	2.4142	1.3310
H4	1.0885	2.1517	3.7051		1.7633	1.7633	2.4839	2.4839	4.5172
H5	1.0883	2.1638	2.9234	1.7633		1.7649	2.4994	3.0602	4.0176
H6	1.0883	2.1638	2.9234	1.7633	1.7649		3.0602	2.4994	4.0176
H7	2.1512	1.0879	2.4142	2.4839	2.4994	3.0602		1.7666	2.6280
H8	2.1512	1.0879	2.4142	2.4839	3.0602	2.4994	1.7666		2.6280
H9	3.7066	2.3785	1.3310	4.5172	4.0176	4.0176	2.6280	2.6280

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: MP2=FULL/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	109.130	C1	C2	H7	110.001
C1	C2	H8	110.001	C2	C1	H4	110.012
C2	C1	H5	110.985	C2	C1	H6	110.985
C2	S3	H9	96.729	S3	C2	H7	109.564
S3	C2	H8	109.564	H4	C1	H5	108.202
H4	C1	H6	108.202	H5	C1	H6	108.361
H7	C2	H8	108.569

	hartrees
Energy at 0K	-477.198985
Energy at 298.15K	-477.205457
HF Energy	-476.748948
Nuclear repulsion energy	107.619322

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3234	3037	22.13
2	A	3214	3019	17.94
3	A	3205	3010	8.82
4	A	3151	2959	17.09
5	A	3120	2930	22.91
6	A	2826	2654	9.33
7	A	1544	1450	2.97
8	A	1539	1445	10.07
9	A	1519	1427	1.65
10	A	1462	1373	4.94
11	A	1370	1286	21.88
12	A	1318	1238	2.54
13	A	1168	1097	12.91
14	A	1107	1040	0.63
15	A	1029	966	4.99
16	A	910	855	8.65
17	A	771	724	1.95
18	A	704	661	2.41
19	A	343	322	2.96
20	A	284	266	2.48
21	A	255	239	18.34

Atom	x (Å)	y (Å)	z (Å)
C1	1.628	-0.350	-0.055
C2	0.491	0.647	0.090
S3	-1.160	-0.098	-0.074
H4	2.589	0.161	0.005
H5	1.596	-1.097	0.737
H6	1.568	-0.868	-1.010
H7	0.559	1.176	1.039
H8	0.538	1.394	-0.700
H9	-1.009	-0.983	0.908

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5190	2.7991	1.0899	1.0890	1.0876	2.1601	2.1558	2.8778
C2	1.5190		1.8184	2.1550	2.1635	2.1597	1.0884	1.0888	2.3618
S3	2.7991	1.8184		3.7583	3.0415	2.9852	2.4116	2.3455	1.3316
H4	1.0899	2.1550	3.7583		1.7617	1.7689	2.4934	2.4950	3.8818
H5	1.0890	2.1635	3.0415	1.7617		1.7616	2.5164	3.0647	2.6129
H6	1.0876	2.1597	2.9852	1.7689	1.7616		3.0644	2.5051	3.2148
H7	2.1601	1.0884	2.4116	2.4934	2.5164	3.0644		1.7528	2.6720
H8	2.1558	1.0888	2.3455	2.4950	3.0647	2.5051	1.7528		3.2613
H9	2.8778	2.3618	1.3316	3.8818	2.6129	3.2148	2.6720	3.2613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.711	C1	C2	H7	110.803
C1	C2	H8	110.430	C2	C1	H4	110.299
C2	C1	H5	111.035	C2	C1	H6	110.814
C2	S3	H9	95.906	S3	C2	H7	109.554
S3	C2	H8	104.764	H4	C1	H5	107.896
H4	C1	H6	108.645	H5	C1	H6	108.054
H7	C2	H8	107.229

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)