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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	-475.433370
Energy at 298.15K
HF Energy	-475.326034
Nuclear repulsion energy	106.754651

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3152	19.77
2	A'	3104	3104	17.12
3	A'	3084	3084	14.26
4	A'	2726	2726	15.79
5	A'	1591	1591	4.27
6	A'	1568	1568	5.54
7	A'	1487	1487	7.21
8	A'	1363	1363	32.48
9	A'	1145	1145	3.04
10	A'	1002	1002	5.12
11	A'	882	882	1.84
12	A'	669	669	1.25
13	A'	317	317	2.77
14	A"	3168	3168	26.07
15	A"	3144	3144	0.04
16	A"	1583	1583	9.45
17	A"	1333	1333	0.81
18	A"	1100	1100	0.06
19	A"	830	830	6.00
20	A"	256	256	1.18
21	A"	176	176	22.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.535	0.683	0.000
C2	0.000	0.838	0.000
S3	-0.766	-0.838	0.000
H4	2.007	1.669	0.000
H5	1.866	0.138	0.888
H6	1.866	0.138	-0.888
H7	-0.322	1.384	0.889
H8	-0.322	1.384	-0.889
H9	-2.045	-0.429	0.000

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5426	2.7580	1.0934	1.0928	1.0928	2.1745	2.1745	3.7489
C2	1.5426		1.8433	2.1720	2.1816	2.1816	1.0913	1.0913	2.4064
S3	2.7580	1.8433		3.7383	2.9441	2.9441	2.4337	2.4337	1.3430
H4	1.0934	2.1720	3.7383		1.7751	1.7751	2.5091	2.5091	4.5634
H5	1.0928	2.1816	2.9441	1.7751		1.7754	2.5173	3.0811	4.0505
H6	1.0928	2.1816	2.9441	1.7751	1.7754		3.0811	2.5173	4.0505
H7	2.1745	1.0913	2.4337	2.5091	2.5173	3.0811		1.7779	2.6547
H8	2.1745	1.0913	2.4337	2.5091	3.0811	2.5173	1.7779		2.6547
H9	3.7489	2.4064	1.3430	4.5634	4.0505	4.0505	2.6547	2.6547

All results from a given calculation for CH₃CH₂SH (ethanethiol)

using model chemistry: B2PLYP=FULL/3-21G*

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	108.765	C1	C2	H7	110.114
C1	C2	H8	110.114	C2	C1	H4	109.799
C2	C1	H5	110.589	C2	C1	H6	110.589
C2	S3	H9	96.842	S3	C2	H7	109.371
S3	C2	H8	109.371	H4	C1	H5	108.581
H4	C1	H6	108.581	H5	C1	H6	108.648
H7	C2	H8	109.089

	hartrees
Energy at 0K	-475.434274
Energy at 298.15K	-475.440682
HF Energy	-475.326782
Nuclear repulsion energy	106.564518

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3168	22.88
2	A	3147	3147	9.18
3	A	3136	3136	16.71
4	A	3104	3104	10.75
5	A	3076	3076	18.28
6	A	2728	2728	13.78
7	A	1587	1587	3.70
8	A	1580	1580	10.76
9	A	1559	1559	4.53
10	A	1485	1485	5.75
11	A	1365	1365	13.72
12	A	1342	1342	4.79
13	A	1172	1172	10.95
14	A	1102	1102	2.21
15	A	982	982	5.39
16	A	923	923	10.95
17	A	770	770	2.76
18	A	657	657	4.04
19	A	341	341	1.65
20	A	271	271	7.38
21	A	241	241	16.12

Atom	x (Å)	y (Å)	z (Å)
C1	1.646	-0.359	-0.053
C2	0.498	0.658	0.089
S3	-1.169	-0.102	-0.079
H4	2.612	0.153	0.011
H5	1.600	-1.105	0.744
H6	1.580	-0.875	-1.013
H7	0.559	1.187	1.042
H8	0.549	1.401	-0.710
H9	-1.061	-0.920	0.981

	C1	C2	S3	H4	H5	H6	H7	H8	H9
C1		1.5401	2.8273	1.0947	1.0936	1.0919	2.1842	2.1760	2.9520
C2	1.5401		1.8406	2.1750	2.1802	2.1757	1.0916	1.0927	2.3910
S3	2.8273	1.8406		3.7912	3.0582	3.0043	2.4308	2.3687	1.3431
H4	1.0947	2.1750	3.7912		1.7739	1.7799	2.5199	2.5175	3.9479
H5	1.0936	2.1802	3.0582	1.7739		1.7726	2.5355	3.0832	2.6779
H6	1.0919	2.1757	3.0043	1.7799	1.7726		3.0848	2.5170	3.3095
H7	2.1842	1.0916	2.4308	2.5199	2.5355	3.0848		1.7652	2.6589
H8	2.1760	1.0927	2.3687	2.5175	3.0832	2.5170	1.7652		3.2923
H9	2.9520	2.3910	1.3431	3.9479	2.6779	3.3095	2.6589	3.2923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	113.207	C1	C2	H7	111.042
C1	C2	H8	110.326	C2	C1	H4	110.127
C2	C1	H5	110.606	C2	C1	H6	110.350
C2	S3	H9	96.100	S3	C2	H7	109.318
S3	C2	H8	104.819	H4	C1	H5	108.315
H4	C1	H6	108.979	H5	C1	H6	108.408
H7	C2	H8	107.825

All results from a given calculation for CH3CH2SH (ethanethiol)

using model chemistry: B2PLYP=FULL/3-21G*

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₃CH₂SH (ethanethiol)