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	hartrees
Energy at 0K	-556.608669
Energy at 298.15K	-556.619450
HF Energy	-556.608669
Nuclear repulsion energy	244.782324

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3169	3005	23.80
2	A'	3153	2990	23.97
3	A'	3141	2979	42.90
4	A'	3076	2917	20.64
5	A'	3067	2908	33.53
6	A'	2727	2586	22.93
7	A'	1546	1466	8.48
8	A'	1532	1453	9.61
9	A'	1517	1438	0.61
10	A'	1458	1383	1.31
11	A'	1429	1355	12.08
12	A'	1283	1216	0.54
13	A'	1218	1155	46.69
14	A'	1075	1020	2.38
15	A'	959	910	0.98
16	A'	895	849	5.17
17	A'	845	802	1.52
18	A'	601	570	5.53
19	A'	390	370	1.13
20	A'	367	348	0.40
21	A'	297	281	0.29
22	A'	281	267	0.86
23	A"	3168	3004	23.53
24	A"	3163	3000	5.96
25	A"	3136	2974	0.73
26	A"	3063	2905	17.78
27	A"	1534	1455	8.20
28	A"	1513	1435	0.52
29	A"	1506	1428	0.01
30	A"	1430	1356	10.91
31	A"	1269	1204	4.29
32	A"	1064	1009	0.11
33	A"	979	929	0.01
34	A"	952	903	0.56
35	A"	399	378	0.57
36	A"	303	287	4.17
37	A"	284	269	0.00
38	A"	259	245	9.80
39	A"	215	204	8.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.010	0.000
S2	-1.499	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	-1.731	-1.232	0.000
H7	1.927	1.463	0.000
H8	0.482	1.976	-0.887
H9	0.482	1.976	0.887
H10	1.928	-0.755	1.278
H11	1.928	-0.755	-1.278
H12	0.480	-0.227	2.160
H13	0.476	-1.766	1.284
H14	0.480	-0.227	-2.160
H15	0.476	-1.766	-1.284

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8509	1.5293	1.5275	1.5275	2.4119	2.1587	2.1799	2.1799	2.1639	2.1639	2.1748	2.1789	2.1748	2.1789
S2	1.8509		2.6921	2.7742	2.7742	1.3464	3.6893	2.8732	2.8732	3.7552	3.7552	2.9472	3.0019	2.9472	3.0019
C3	1.5293	2.6921		2.5095	2.5095	3.7029	1.0952	1.0939	1.0939	2.7671	2.7671	2.7515	3.4726	2.7515	3.4726
C4	1.5275	2.7742	2.5095		2.5136	2.8981	2.7554	3.4716	2.7554	1.0967	2.7614	1.0928	1.0946	3.4717	2.7661
C5	1.5275	2.7742	2.5095	2.5136		2.8981	2.7554	2.7554	3.4716	2.7614	1.0967	3.4717	2.7661	1.0928	1.0946
H6	2.4119	1.3464	3.7029	2.8981	2.8981		4.5432	3.9974	3.9974	3.9050	3.9050	3.2501	2.6085	3.2501	2.6085
H7	2.1587	3.6893	1.0952	2.7554	2.7554	4.5432		1.7716	1.7716	2.5597	2.5597	3.1007	3.7654	3.1007	3.7654
H8	2.1799	2.8732	1.0939	3.4716	2.7554	3.9974	1.7716		1.7744	3.7737	3.1156	3.7604	4.3267	2.5448	3.7637
H9	2.1799	2.8732	1.0939	2.7554	3.4716	3.9974	1.7716	1.7744		3.1156	3.7737	2.5448	3.7637	3.7604	4.3267
H10	2.1639	3.7552	2.7671	1.0967	2.7614	3.9050	2.5597	3.7737	3.1156		2.5552	1.7763	1.7693	3.7675	3.1130
H11	2.1639	3.7552	2.7671	2.7614	1.0967	3.9050	2.5597	3.1156	3.7737	2.5552		3.7675	3.1130	1.7763	1.7693
H12	2.1748	2.9472	2.7515	1.0928	3.4717	3.2501	3.1007	3.7604	2.5448	1.7763	3.7675		1.7711	4.3200	3.7720
H13	2.1789	3.0019	3.4726	1.0946	2.7661	2.6085	3.7654	4.3267	3.7637	1.7693	3.1130	1.7711		3.7720	2.5674
H14	2.1748	2.9472	2.7515	3.4717	1.0928	3.2501	3.1007	2.5448	3.7604	3.7675	1.7763	4.3200	3.7720		1.7711
H15	2.1789	3.0019	3.4726	2.7661	1.0946	2.6085	3.7654	3.7637	4.3267	3.1130	1.7693	3.7720	2.5674	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.671	C1	C3	H7	109.570
C1	C3	H8	111.325	C1	C3	H9	111.325
C1	C4	H10	110.012	C1	C4	H12	111.110
C1	C4	H13	111.327	C1	C5	H11	110.012
C1	C5	H14	111.110	C1	C5	H15	111.327
S2	C1	C3	105.185	S2	C1	C4	110.035
S2	C1	C5	110.035	C3	C1	C4	110.363
C3	C1	C5	110.363	C4	C1	C5	110.725
H7	C3	H8	108.057	H7	C3	H9	108.057
H8	C3	H9	108.394	H10	C4	H12	108.449
H10	C4	H13	107.692	H11	C5	H14	108.449
H11	C5	H15	107.692	H12	C4	H13	108.135
H14	C5	H15	108.135

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	-0.137
2	S	-0.086
3	C	-0.515
4	C	-0.492
5	C	-0.492
6	H	0.100
7	H	0.178
8	H	0.189
9	H	0.189
10	H	0.171
11	H	0.171
12	H	0.190
13	H	0.171
14	H	0.190
15	H	0.171

	x	y	z	Total
	1.659	-0.872	0.000	1.874
CHELPG
AIM
ESP

	x	y	z
x	9.850	0.124	0.000
y	0.124	8.437	0.000
z	0.000	0.000	7.797

<r²>	164.501
(<r²>)^1/2	12.826

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-)