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	hartrees
Energy at 0K	-556.371863
Energy at 298.15K	-556.382606
HF Energy	-556.371863
Nuclear repulsion energy	245.791141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3132	22.05
2	A'	3116	3116	25.10
3	A'	3106	3106	35.53
4	A'	3042	3042	22.18
5	A'	3034	3034	32.89
6	A'	2710	2710	3.08
7	A'	1506	1506	8.94
8	A'	1492	1492	11.82
9	A'	1477	1477	0.32
10	A'	1420	1420	1.38
11	A'	1390	1390	13.05
12	A'	1261	1261	0.52
13	A'	1197	1197	40.61
14	A'	1055	1055	1.71
15	A'	946	946	0.54
16	A'	883	883	2.73
17	A'	838	838	0.88
18	A'	601	601	3.56
19	A'	385	385	0.73
20	A'	363	363	0.22
21	A'	291	291	0.33
22	A'	276	276	0.42
23	A"	3131	3131	19.85
24	A"	3125	3125	6.35
25	A"	3102	3102	0.68
26	A"	3030	3030	17.36
27	A"	1493	1493	10.46
28	A"	1473	1473	0.11
29	A"	1465	1465	0.00
30	A"	1391	1391	14.97
31	A"	1248	1248	2.46
32	A"	1046	1046	0.30
33	A"	960	960	0.01
34	A"	939	939	0.17
35	A"	394	394	0.34
36	A"	301	301	2.87
37	A"	274	274	0.21
38	A"	251	251	6.74
39	A"	208	208	5.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.011	0.000
S2	-1.490	0.096	0.000
C3	0.827	1.435	0.000
C4	0.827	-0.730	1.253
C5	0.827	-0.730	-1.253
H6	-1.730	-1.225	0.000
H7	1.920	1.456	0.000
H8	0.477	1.969	-0.885
H9	0.477	1.969	0.885
H10	1.921	-0.756	1.271
H11	1.921	-0.756	-1.271
H12	0.477	-0.226	2.154
H13	0.468	-1.761	1.279
H14	0.477	-0.226	-2.154
H15	0.468	-1.761	-1.279

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8378	1.5249	1.5227	1.5227	2.4037	2.1527	2.1737	2.1737	2.1578	2.1578	2.1682	2.1711	2.1682	2.1711
S2	1.8378		2.6760	2.7605	2.7605	1.3427	3.6708	2.8569	2.8569	3.7387	3.7387	2.9345	2.9862	2.9345	2.9862
C3	1.5249	2.6760		2.5018	2.5018	3.6898	1.0929	1.0916	1.0916	2.7598	2.7598	2.7419	3.4616	2.7419	3.4616
C4	1.5227	2.7605	2.5018		2.5052	2.8900	2.7468	3.4616	2.7472	1.0945	2.7511	1.0904	1.0919	3.4611	2.7573
C5	1.5227	2.7605	2.5018	2.5052		2.8900	2.7468	2.7472	3.4616	2.7511	1.0945	3.4611	2.7573	1.0904	1.0919
H6	2.4037	1.3427	3.6898	2.8900	2.8900		4.5287	3.9823	3.9823	3.8945	3.8945	3.2418	2.5988	3.2418	2.5988
H7	2.1527	3.6708	1.0929	2.7468	2.7468	4.5287		1.7686	1.7686	2.5519	2.5519	3.0898	3.7547	3.0898	3.7547
H8	2.1737	2.8569	1.0916	3.4616	2.7472	3.9823	1.7686		1.7706	3.7638	3.1087	3.7487	4.3131	2.5351	3.7513
H9	2.1737	2.8569	1.0916	2.7472	3.4616	3.9823	1.7686	1.7706		3.1087	3.7638	2.5351	3.7513	3.7487	4.3131
H10	2.1578	3.7387	2.7598	1.0945	2.7511	3.8945	2.5519	3.7638	3.1087		2.5429	1.7732	1.7671	3.7546	3.1032
H11	2.1578	3.7387	2.7598	2.7511	1.0945	3.8945	2.5519	3.1087	3.7638	2.5429		3.7546	3.1032	1.7732	1.7671
H12	2.1682	2.9345	2.7419	1.0904	3.4611	3.2418	3.0898	3.7487	2.5351	1.7732	3.7546		1.7670	4.3071	3.7608
H13	2.1711	2.9862	3.4616	1.0919	2.7573	2.5988	3.7547	4.3131	3.7513	1.7671	3.1032	1.7670		3.7608	2.5588
H14	2.1682	2.9345	2.7419	3.4611	1.0904	3.2418	3.0898	2.5351	3.7487	3.7546	1.7732	4.3071	3.7608		1.7670
H15	2.1711	2.9862	3.4616	2.7573	1.0919	2.5988	3.7547	3.7513	4.3131	3.1032	1.7671	3.7608	2.5588	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.950	C1	C3	H7	109.540
C1	C3	H8	111.280	C1	C3	H9	111.280
C1	C4	H10	109.992	C1	C4	H12	111.068
C1	C4	H13	111.204	C1	C5	H11	109.992
C1	C5	H14	111.068	C1	C5	H15	111.204
S2	C1	C3	105.080	S2	C1	C4	110.107
S2	C1	C5	110.107	C3	C1	C4	110.357
C3	C1	C5	110.357	C4	C1	C5	110.695
H7	C3	H8	108.123	H7	C3	H9	108.123
H8	C3	H9	108.388	H10	C4	H12	108.496
H10	C4	H13	107.845	H11	C5	H14	108.496
H11	C5	H15	107.845	H12	C4	H13	108.129
H14	C5	H15	108.129

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-0.472
2	S	-0.307
3	C	-0.163
4	C	-0.188
5	C	-0.188
6	H	0.137
7	H	0.139
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.129
13	H	0.122
14	H	0.129
15	H	0.122

	x	y	z	Total
	1.596	-0.692	0.000	1.740
CHELPG
AIM
ESP

	x	y	z
x	11.723	0.070	0.000
y	0.070	10.297	0.000
z	0.000	0.000	10.322

<r²>	163.725
(<r²>)^1/2	12.796

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

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

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