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	hartrees
Energy at 0K	-516.420897
Energy at 298.15K	-516.429562
HF Energy	-515.813971
Nuclear repulsion energy	169.712180

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3131	2998	24.59
2	A'	3106	2973	69.03
3	A'	3061	2930	3.97
4	A'	3035	2906	31.46
5	A'	2597	2487	15.47
6	A'	1534	1469	13.59
7	A'	1529	1463	8.50
8	A'	1460	1397	6.45
9	A'	1351	1293	12.59
10	A'	1222	1170	1.64
11	A'	1140	1092	25.85
12	A'	929	890	1.37
13	A'	890	852	9.73
14	A'	648	621	4.18
15	A'	418	401	0.79
16	A'	351	336	0.29
17	A'	283	271	0.18
18	A"	3129	2995	16.56
19	A"	3097	2965	0.08
20	A"	3030	2901	17.25
21	A"	1517	1452	3.46
22	A"	1512	1448	0.10
23	A"	1442	1381	9.34
24	A"	1363	1305	0.24
25	A"	1165	1116	0.57
26	A"	979	938	0.00
27	A"	951	910	1.81
28	A"	339	324	1.93
29	A"	253	242	0.00
30	A"	195	187	18.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.564	0.000
S2	-0.988	-0.978	0.000
H3	-0.765	1.352	0.000
H4	0.073	-1.818	0.000
C5	0.843	0.696	1.269
C6	0.843	0.696	-1.269
H7	1.596	-0.101	1.318
H8	1.596	-0.101	-1.318
H9	1.371	1.659	1.280
H10	0.221	0.629	2.167
H11	0.221	0.629	-2.167
H12	1.371	1.659	-1.280

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8316	1.0983	2.3835	1.5292	1.5292	2.1742	2.1742	2.1718	2.1788	2.1788	2.1718
S2	1.8316		2.3407	1.3529	2.7869	2.7869	3.0304	3.0304	3.7626	2.9560	2.9560	3.7626
H3	1.0983	2.3407		3.2790	2.1512	2.1512	3.0700	3.0700	2.5093	2.4882	2.4882	2.5093
H4	2.3835	1.3529	3.2790		2.9199	2.9199	2.6469	2.6469	3.9262	3.2715	3.2715	3.9262
C5	1.5292	2.7869	2.1512	2.9199		2.5376	1.0977	2.8094	1.0979	1.0944	3.4920	2.7755
C6	1.5292	2.7869	2.1512	2.9199	2.5376		2.8094	1.0977	2.7755	3.4920	1.0944	1.0979
H7	2.1742	3.0304	3.0700	2.6469	1.0977	2.8094		2.6355	1.7749	1.7730	3.8162	3.1462
H8	2.1742	3.0304	3.0700	2.6469	2.8094	1.0977	2.6355		3.1462	3.8162	1.7730	1.7749
H9	2.1718	3.7626	2.5093	3.9262	1.0979	2.7755	1.7749	3.1462		1.7801	3.7769	2.5607
H10	2.1788	2.9560	2.4882	3.2715	1.0944	3.4920	1.7730	3.8162	1.7801		4.3332	3.7769
H11	2.1788	2.9560	2.4882	3.2715	3.4920	1.0944	3.8162	1.7730	3.7769	4.3332		1.7801
H12	2.1718	3.7626	2.5093	3.9262	2.7755	1.0979	3.1462	1.7749	2.5607	3.7769	1.7801

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.743	C1	C5	H7	110.645
C1	C5	H9	110.445	C1	C5	H10	111.215
C1	C6	H8	110.645	C1	C6	H11	111.215
C1	C6	H12	110.445	S2	C1	H3	103.188
S2	C1	C5	111.722	S2	C1	C6	111.722
H3	C1	C5	108.809	H3	C1	C6	108.809
C5	C1	C6	112.135	H7	C5	H9	107.881
H7	C5	H10	107.963	H8	C6	H11	107.963
H8	C6	H12	107.881	H9	C5	H10	108.583
H11	C6	H12	108.583

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

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

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