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	hartrees
Energy at 0K	-38.799031
Energy at 298.15K	-38.809686
HF Energy	-38.799031
Nuclear repulsion energy	108.287165

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3155	44.76
2	A'	3143	3143	52.26
3	A'	3132	3132	68.42
4	A'	3068	3068	32.71
5	A'	3063	3063	53.29
6	A'	2713	2713	25.79
7	A'	1524	1524	9.17
8	A'	1506	1506	9.91
9	A'	1495	1495	0.59
10	A'	1441	1441	2.50
11	A'	1417	1417	11.64
12	A'	1270	1270	0.85
13	A'	1208	1208	57.16
14	A'	1062	1062	2.96
15	A'	949	949	1.10
16	A'	887	887	6.04
17	A'	848	848	1.49
18	A'	604	604	5.10
19	A'	387	387	1.16
20	A'	364	364	0.17
21	A'	291	291	0.82
22	A'	270	270	0.42
23	A"	3153	3153	59.55
24	A"	3149	3149	0.06
25	A"	3127	3127	1.02
26	A"	3060	3060	29.72
27	A"	1509	1509	8.23
28	A"	1489	1489	0.67
29	A"	1481	1481	0.00
30	A"	1418	1418	9.16
31	A"	1258	1258	4.81
32	A"	1049	1049	0.26
33	A"	963	963	0.01
34	A"	945	945	0.68
35	A"	395	395	0.22
36	A"	297	297	2.24
37	A"	276	276	0.13
38	A"	240	240	8.67
39	A"	194	194	10.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.010	0.000
S2	-1.512	0.096	0.000
C3	0.840	1.453	0.000
C4	0.840	-0.739	1.268
C5	0.840	-0.739	-1.268
H6	-1.743	-1.242	0.000
H7	1.943	1.468	0.000
H8	0.490	1.993	-0.894
H9	0.490	1.993	0.894
H10	1.944	-0.760	1.284
H11	1.944	-0.760	-1.284
H12	0.487	-0.231	2.178
H13	0.481	-1.781	1.294
H14	0.487	-0.231	-2.178
H15	0.481	-1.781	-1.294

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8604	1.5450	1.5439	1.5439	2.4244	2.1770	2.1988	2.1988	2.1832	2.1832	2.1940	2.1977	2.1940	2.1977
S2	1.8604		2.7153	2.7997	2.7997	1.3578	3.7173	2.8993	2.8993	3.7851	3.7851	2.9748	3.0290	2.9748	3.0290
C3	1.5450	2.7153		2.5326	2.5326	3.7330	1.1029	1.1017	1.1017	2.7868	2.7868	2.7757	3.5023	2.7757	3.5023
C4	1.5439	2.7997	2.5326		2.5363	2.9213	2.7744	3.5018	2.7796	1.1044	2.7804	1.1006	1.1027	3.5016	2.7897
C5	1.5439	2.7997	2.5326	2.5363		2.9213	2.7744	2.7796	3.5018	2.7804	1.1044	3.5016	2.7897	1.1006	1.1027
H6	2.4244	1.3578	3.7330	2.9213	2.9213		4.5750	4.0312	4.0312	3.9339	3.9339	3.2776	2.6297	3.2776	2.6297
H7	2.1770	3.7173	1.1029	2.7744	2.7744	4.5750		1.7847	1.7847	2.5720	2.5720	3.1225	3.7911	3.1225	3.7911
H8	2.1988	2.8993	1.1017	3.5018	2.7796	4.0312	1.7847		1.7887	3.7998	3.1380	3.7928	4.3631	2.5677	3.7955
H9	2.1988	2.8993	1.1017	2.7796	3.5018	4.0312	1.7847	1.7887		3.1380	3.7998	2.5677	3.7955	3.7928	4.3631
H10	2.1832	3.7851	2.7868	1.1044	2.7804	3.9339	2.5720	3.7998	3.1380		2.5670	1.7900	1.7839	3.7931	3.1350
H11	2.1832	3.7851	2.7868	2.7804	1.1044	3.9339	2.5720	3.1380	3.7998	2.5670		3.7931	3.1350	1.7900	1.7839
H12	2.1940	2.9748	2.7757	1.1006	3.5016	3.2776	3.1225	3.7928	2.5677	1.7900	3.7931		1.7850	4.3567	3.8033
H13	2.1977	3.0290	3.5023	1.1027	2.7897	2.6297	3.7911	4.3631	3.7955	1.7839	3.1350	1.7850		3.8033	2.5890
H14	2.1940	2.9748	2.7757	3.5016	1.1006	3.2776	3.1225	2.5677	3.7928	3.7931	1.7900	4.3567	3.8033		1.7850
H15	2.1977	3.0290	3.5023	2.7897	1.1027	2.6297	3.7911	3.7955	4.3631	3.1350	1.7839	3.8033	2.5890	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.511	C1	C3	H7	109.469
C1	C3	H8	111.255	C1	C3	H9	111.255
C1	C4	H10	109.933	C1	C4	H12	111.012
C1	C4	H13	111.184	C1	C5	H11	109.933
C1	C5	H14	111.012	C1	C5	H15	111.184
S2	C1	C3	105.384	S2	C1	C4	110.305
S2	C1	C5	110.305	C3	C1	C4	110.145
C3	C1	C5	110.145	C4	C1	C5	110.447
H7	C3	H8	108.105	H7	C3	H9	108.105
H8	C3	H9	108.545	H10	C4	H12	108.537
H10	C4	H13	107.856	H11	C5	H14	108.537
H11	C5	H15	107.856	H12	C4	H13	108.219
H14	C5	H15	108.219

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

using model chemistry: wB97X-D/CEP-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	0.037
2	S	-0.192
3	C	-0.486
4	C	-0.452
5	C	-0.452
6	H	0.108
7	H	0.145
8	H	0.173
9	H	0.173
10	H	0.133
11	H	0.133
12	H	0.181
13	H	0.158
14	H	0.181
15	H	0.158

	x	y	z	Total
	1.687	-0.913	0.000	1.918
CHELPG
AIM
ESP

	x	y	z
x	10.055	0.049	0.000
y	0.049	8.462	0.000
z	0.000	0.000	7.698

<r²>	126.048
(<r²>)^1/2	11.227

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

using model chemistry: wB97X-D/CEP-31G*

States and conformations

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