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	hartrees
Energy at 0K	-556.623568
Energy at 298.15K	-556.634350
HF Energy	-556.623568
Nuclear repulsion energy	244.799660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	3014	22.78
2	A'	3152	2999	22.99
3	A'	3140	2988	41.22
4	A'	3070	2921	19.70
5	A'	3062	2913	32.10
6	A'	2729	2597	15.58
7	A'	1529	1455	7.60
8	A'	1515	1441	8.97
9	A'	1499	1426	0.56
10	A'	1442	1372	1.30
11	A'	1414	1345	11.98
12	A'	1275	1213	0.59
13	A'	1210	1151	46.79
14	A'	1067	1015	2.34
15	A'	953	907	0.90
16	A'	890	847	5.16
17	A'	842	801	1.52
18	A'	599	570	5.48
19	A'	390	371	1.12
20	A'	367	349	0.44
21	A'	296	282	0.31
22	A'	281	267	0.85
23	A"	3166	3013	22.29
24	A"	3162	3009	5.51
25	A"	3136	2984	0.68
26	A"	3058	2910	17.58
27	A"	1517	1443	7.52
28	A"	1496	1423	0.50
29	A"	1488	1416	0.00
30	A"	1414	1346	10.99
31	A"	1262	1200	4.34
32	A"	1056	1005	0.11
33	A"	971	924	0.02
34	A"	947	901	0.56
35	A"	399	379	0.57
36	A"	302	288	3.88
37	A"	283	269	0.00
38	A"	256	244	9.24
39	A"	214	204	9.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.010	0.000
S2	-1.500	0.094	0.000
C3	0.832	1.441	0.000
C4	0.832	-0.731	1.257
C5	0.832	-0.731	-1.257
H6	-1.732	-1.231	0.000
H7	1.926	1.463	0.000
H8	0.482	1.976	-0.886
H9	0.482	1.976	0.886
H10	1.927	-0.755	1.278
H11	1.927	-0.755	-1.278
H12	0.480	-0.228	2.159
H13	0.476	-1.765	1.283
H14	0.480	-0.228	-2.159
H15	0.476	-1.765	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8521	1.5292	1.5274	1.5274	2.4125	2.1577	2.1789	2.1789	2.1628	2.1628	2.1739	2.1778	2.1739	2.1778
S2	1.8521		2.6932	2.7746	2.7746	1.3446	3.6894	2.8737	2.8737	3.7549	3.7549	2.9470	3.0013	2.9470	3.0013
C3	1.5292	2.6932		2.5097	2.5097	3.7027	1.0942	1.0929	1.0929	2.7668	2.7668	2.7513	3.4716	2.7513	3.4716
C4	1.5274	2.7746	2.5097		2.5135	2.8984	2.7552	3.4707	2.7549	1.0956	2.7610	1.0918	1.0935	3.4706	2.7651
C5	1.5274	2.7746	2.5097	2.5135		2.8984	2.7552	2.7549	3.4707	2.7610	1.0956	3.4706	2.7651	1.0918	1.0935
H6	2.4125	1.3446	3.7027	2.8984	2.8984		4.5425	3.9963	3.9963	3.9046	3.9046	3.2494	2.6091	3.2494	2.6091
H7	2.1577	3.6894	1.0942	2.7552	2.7552	4.5425		1.7701	1.7701	2.5598	2.5598	3.1001	3.7641	3.1001	3.7641
H8	2.1789	2.8737	1.0929	3.4707	2.7549	3.9963	1.7701		1.7728	3.7723	3.1146	3.7591	4.3247	2.5448	3.7621
H9	2.1789	2.8737	1.0929	2.7549	3.4707	3.9963	1.7701	1.7728		3.1146	3.7723	2.5448	3.7621	3.7591	4.3247
H10	2.1628	3.7549	2.7668	1.0956	2.7610	3.9046	2.5598	3.7723	3.1146		2.5553	1.7748	1.7678	3.7662	3.1117
H11	2.1628	3.7549	2.7668	2.7610	1.0956	3.9046	2.5598	3.1146	3.7723	2.5553		3.7662	3.1117	1.7748	1.7678
H12	2.1739	2.9470	2.7513	1.0918	3.4706	3.2494	3.1001	3.7591	2.5448	1.7748	3.7662		1.7695	4.3181	3.7699
H13	2.1778	3.0013	3.4716	1.0935	2.7651	2.6091	3.7641	4.3247	3.7621	1.7678	3.1117	1.7695		3.7699	2.5663
H14	2.1739	2.9470	2.7513	3.4706	1.0918	3.2494	3.1001	2.5448	3.7591	3.7662	1.7748	4.3181	3.7699		1.7695
H15	2.1778	3.0013	3.4716	2.7651	1.0935	2.6091	3.7641	3.7621	4.3247	3.1117	1.7678	3.7699	2.5663	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.706	C1	C3	H7	109.557
C1	C3	H8	111.318	C1	C3	H9	111.318
C1	C4	H10	109.995	C1	C4	H12	111.108
C1	C4	H13	111.318	C1	C5	H11	109.995
C1	C5	H14	111.108	C1	C5	H15	111.318
S2	C1	C3	105.192	S2	C1	C4	110.003
S2	C1	C5	110.003	C3	C1	C4	110.386
C3	C1	C5	110.386	C4	C1	C5	110.733
H7	C3	H8	108.066	H7	C3	H9	108.066
H8	C3	H9	108.403	H10	C4	H12	108.462
H10	C4	H13	107.706	H11	C5	H14	108.462
H11	C5	H15	107.706	H12	C4	H13	108.138
H14	C5	H15	108.138

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: mPW1PW91/6-31G**

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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Number	Element	Mulliken
1	C	-0.182
2	S	-0.049
3	C	-0.378
4	C	-0.356
5	C	-0.356
6	H	0.066
7	H	0.137
8	H	0.148
9	H	0.148
10	H	0.131
11	H	0.131
12	H	0.149
13	H	0.130
14	H	0.149
15	H	0.130

	x	y	z	Total
	1.655	-0.858	0.000	1.865
CHELPG
AIM
ESP

	x	y	z
x	9.953	0.129	0.000
y	0.129	8.553	0.000
z	0.000	0.000	7.919

<r²>	164.467
(<r²>)^1/2	12.824

All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)