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	hartrees
Energy at 0K	-514.445410
Energy at 298.15K	-514.454093
HF Energy	-514.445410
Nuclear repulsion energy	168.132094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3051	13.63
2	A'	3144	3028	27.11
3	A'	3117	3002	7.42
4	A'	3063	2950	23.20
5	A'	2493	2401	29.52
6	A'	1565	1507	10.38
7	A'	1561	1504	20.49
8	A'	1470	1416	10.10
9	A'	1315	1267	15.09
10	A'	1226	1181	7.40
11	A'	1141	1099	31.77
12	A'	914	881	5.42
13	A'	874	842	13.77
14	A'	604	581	11.02
15	A'	418	402	0.65
16	A'	340	328	0.47
17	A'	282	272	0.10
18	A"	3163	3047	10.11
19	A"	3126	3012	0.03
20	A"	3059	2946	10.28
21	A"	1548	1491	6.16
22	A"	1543	1487	0.04
23	A"	1454	1401	19.98
24	A"	1372	1322	0.81
25	A"	1162	1119	4.26
26	A"	992	956	1.11
27	A"	980	944	2.89
28	A"	326	314	3.25
29	A"	261	252	0.51
30	A"	230	222	28.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.457	0.351	0.000
S2	0.069	-1.315	0.000
H3	-1.496	0.366	0.000
H4	1.181	-1.286	0.000
C5	0.069	1.049	1.239
C6	0.069	1.049	-1.239
H7	1.115	1.023	1.236
H8	1.115	1.023	-1.236
H9	-0.260	2.050	1.248
H10	-0.297	0.561	2.105
H11	-0.297	0.561	-2.105
H12	-0.260	2.050	-1.248

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.7467	1.0390	2.3154	1.5164	1.5164	2.1097	2.1097	2.1173	2.1211	2.1211	2.1173
S2	1.7467		2.2962	1.1121	2.6687	2.6687	2.8437	2.8437	3.6035	2.8427	2.8427	3.6035
H3	1.0390	2.2962		3.1452	2.1098	2.1098	2.9626	2.9626	2.4334	2.4298	2.4298	2.4334
H4	2.3154	1.1121	3.1452		2.8675	2.8675	2.6196	2.6196	3.8418	3.1661	3.1661	3.8418
C5	1.5164	2.6687	2.1098	2.8675		2.4784	1.0466	2.6872	1.0535	1.0590	3.3991	2.7015
C6	1.5164	2.6687	2.1098	2.8675	2.4784		2.6872	1.0466	2.7015	3.3991	1.0590	1.0535
H7	2.1097	2.8437	2.9626	2.6196	1.0466	2.6872		2.4717	1.7161	1.7216	3.6562	3.0193
H8	2.1097	2.8437	2.9626	2.6196	2.6872	1.0466	2.4717		3.0193	3.6562	1.7216	1.7161
H9	2.1173	3.6035	2.4334	3.8418	1.0535	2.7015	1.7161	3.0193		1.7180	3.6689	2.4968
H10	2.1211	2.8427	2.4298	3.1661	1.0590	3.3991	1.7216	3.6562	1.7180		4.2093	3.6689
H11	2.1211	2.8427	2.4298	3.1661	3.3991	1.0590	3.6562	1.7216	3.6689	4.2093		1.7180
H12	2.1173	3.6035	2.4334	3.8418	2.7015	1.0535	3.0193	1.7161	2.4968	3.6689	1.7180

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	106.043	C1	C5	H7	109.435
C1	C5	H9	109.637	C1	C5	H10	109.613
C1	C6	H8	109.435	C1	C6	H11	109.613
C1	C6	H12	109.637	S2	C1	H3	108.343
S2	C1	C5	109.539	S2	C1	C6	109.539
H3	C1	C5	109.892	H3	C1	C6	109.892
C5	C1	C6	109.615	H7	C5	H9	109.611
H7	C5	H10	109.701	H8	C6	H11	109.701
H8	C6	H12	109.611	H9	C5	H10	108.830
H11	C6	H12	108.830

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: HSEh1PBE/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3CHSHCH3 (2-Propanethiol)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)