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	hartrees
Energy at 0K	-550.360907
Energy at 298.15K	-550.371343
HF Energy	-550.360907
Nuclear repulsion energy	242.754529

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3104	1.73
2	A'	3530	3102	1.17
3	A'	3522	3095	2.85
4	A'	3355	2949	2.03
5	A'	3349	2944	2.59
6	A'	3018	2652	25.74
7	A'	1706	1499	4.36
8	A'	1701	1495	4.75
9	A'	1692	1487	0.52
10	A'	1599	1406	0.04
11	A'	1577	1386	1.95
12	A'	1397	1228	4.74
13	A'	1360	1196	41.42
14	A'	1162	1022	3.82
15	A'	1051	924	5.94
16	A'	1019	896	1.13
17	A'	936	822	0.13
18	A'	683	600	0.14
19	A'	401	352	0.37
20	A'	377	331	0.12
21	A'	294	258	0.59
22	A'	256	225	0.09
23	A"	3533	3105	1.50
24	A"	3530	3102	0.14
25	A"	3520	3094	0.07
26	A"	3349	2943	2.23
27	A"	1702	1496	3.08
28	A"	1692	1487	0.12
29	A"	1689	1484	0.03
30	A"	1576	1385	1.41
31	A"	1369	1203	17.15
32	A"	1140	1002	0.05
33	A"	1064	935	0.00
34	A"	1029	904	1.06
35	A"	407	358	0.22
36	A"	305	268	2.97
37	A"	256	225	1.52
38	A"	252	222	7.49
39	A"	214	188	2.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.323	-0.002	0.000
S2	-1.514	0.085	0.000
C3	0.844	1.463	0.000
C4	0.844	-0.736	1.270
C5	0.844	-0.736	-1.270
H6	-1.677	-1.262	0.000
H7	1.941	1.475	0.000
H8	0.492	2.000	-0.890
H9	0.492	2.000	0.890
H10	1.942	-0.747	1.281
H11	1.942	-0.747	-1.281
H12	0.493	-0.232	2.180
H13	0.491	-1.775	1.292
H14	0.493	-0.232	-2.180
H15	0.491	-1.775	-1.292

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8383	1.5551	1.5570	1.5570	2.3631	2.1912	2.1977	2.1977	2.1952	2.1952	2.1989	2.2011	2.1989	2.2011
S2	1.8383		2.7310	2.8008	2.8008	1.3560	3.7243	2.9130	2.9130	3.7781	3.7781	2.9800	3.0248	2.9800	3.0248
C3	1.5551	2.7310		2.5398	2.5398	3.7118	1.0977	1.0976	1.0976	2.7808	2.7808	2.7839	3.5050	2.7839	3.5050
C4	1.5570	2.8008	2.5398		2.5408	2.8710	2.7761	3.5042	2.7847	1.0984	2.7777	1.0974	1.0980	3.5047	2.7881
C5	1.5570	2.8008	2.5398	2.5408		2.8710	2.7761	2.7847	3.5042	2.7777	1.0984	3.5047	2.7881	1.0974	1.0980
H6	2.3631	1.3560	3.7118	2.8710	2.8710		4.5364	4.0169	4.0169	3.8730	3.8730	3.2437	2.5756	3.2437	2.5756
H7	2.1912	3.7243	1.0977	2.7761	2.7761	4.5364		1.7802	1.7802	2.5648	2.5648	3.1247	3.7868	3.1247	3.7868
H8	2.1977	2.9130	1.0976	3.5042	2.7847	4.0169	1.7802		1.7809	3.7901	3.1309	3.7962	4.3614	2.5781	3.7972
H9	2.1977	2.9130	1.0976	2.7847	3.5042	4.0169	1.7802	1.7809		3.1309	3.7901	2.5781	3.7972	3.7962	4.3614
H10	2.1952	3.7781	2.7808	1.0984	2.7777	3.8730	2.5648	3.7901	3.1309		2.5619	1.7812	1.7785	3.7873	3.1281
H11	2.1952	3.7781	2.7808	2.7777	1.0984	3.8730	2.5648	3.1309	3.7901	2.5619		3.7873	3.1281	1.7812	1.7785
H12	2.1989	2.9800	2.7839	1.0974	3.5047	3.2437	3.1247	3.7962	2.5781	1.7812	3.7873		1.7806	4.3603	3.8002
H13	2.2011	3.0248	3.5050	1.0980	2.7881	2.5756	3.7868	4.3614	3.7972	1.7785	3.1281	1.7806		3.8002	2.5848
H14	2.1989	2.9800	2.7839	3.5047	1.0974	3.2437	3.1247	2.5781	3.7962	3.7873	1.7812	4.3603	3.8002		1.7806
H15	2.2011	3.0248	3.5050	2.7881	1.0980	2.5756	3.7868	3.7972	4.3614	3.1281	1.7785	3.8002	2.5848	1.7806

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.212	C1	C3	H7	110.186
C1	C3	H8	110.702	C1	C3	H9	110.702
C1	C4	H10	110.320	C1	C4	H12	110.670
C1	C4	H13	110.812	C1	C5	H11	110.320
C1	C5	H14	110.670	C1	C5	H15	110.812
S2	C1	C3	106.886	S2	C1	C4	110.882
S2	C1	C5	110.882	C3	C1	C4	109.394
C3	C1	C5	109.394	C4	C1	C5	109.355
H7	C3	H8	108.373	H7	C3	H9	108.373
H8	C3	H9	108.431	H10	C4	H12	108.425
H10	C4	H13	108.135	H11	C5	H14	108.425
H11	C5	H15	108.135	H12	C4	H13	108.395
H14	C5	H15	108.395

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

using model chemistry: mPW1PW91/STO-3G

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	-0.039
2	S	0.068
3	C	-0.233
4	C	-0.233
5	C	-0.233
6	H	-0.021
7	H	0.077
8	H	0.079
9	H	0.079
10	H	0.076
11	H	0.076
12	H	0.079
13	H	0.073
14	H	0.079
15	H	0.073

	x	y	z	Total
	0.771	-0.643	0.000	1.004
CHELPG
AIM
ESP

	x	y	z
x	4.944	0.261	0.000
y	0.261	4.354	0.000
z	0.000	0.000	3.417

<r²>	164.791
(<r²>)^1/2	12.837

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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