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	hartrees
Energy at 0K	-556.526803
Energy at 298.15K	-556.537311
HF Energy	-556.526803
Nuclear repulsion energy	240.877402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3046	3029	29.17
2	A'	3026	3010	33.06
3	A'	3016	3000	46.33
4	A'	2964	2948	34.92
5	A'	2952	2936	48.00
6	A'	2587	2573	17.05
7	A'	1482	1474	8.74
8	A'	1468	1460	10.05
9	A'	1455	1447	0.29
10	A'	1398	1390	0.35
11	A'	1367	1360	8.11
12	A'	1208	1202	2.23
13	A'	1153	1147	46.92
14	A'	1028	1023	1.19
15	A'	908	903	0.41
16	A'	842	838	3.49
17	A'	777	773	3.22
18	A'	543	540	8.36
19	A'	384	382	1.26
20	A'	352	350	0.65
21	A'	286	284	0.41
22	A'	271	270	0.62
23	A"	3044	3028	31.47
24	A"	3039	3023	6.75
25	A"	3010	2994	1.50
26	A"	2947	2931	24.48
27	A"	1470	1462	9.53
28	A"	1451	1443	0.09
29	A"	1443	1436	0.01
30	A"	1368	1360	8.54
31	A"	1197	1191	4.90
32	A"	1018	1012	0.04
33	A"	945	940	0.02
34	A"	899	895	0.00
35	A"	390	388	0.41
36	A"	289	287	1.79
37	A"	270	269	0.01
38	A"	237	235	4.34
39	A"	196	195	10.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.366	-0.010	0.000
S2	-1.534	0.096	0.000
C3	0.849	1.462	0.000
C4	0.849	-0.742	1.274
C5	0.849	-0.742	-1.274
H6	-1.764	-1.246	0.000
H7	1.953	1.487	0.000
H8	0.497	2.001	-0.894
H9	0.497	2.001	0.894
H10	1.954	-0.767	1.298
H11	1.954	-0.767	-1.298
H12	0.495	-0.235	2.184
H13	0.491	-1.784	1.301
H14	0.495	-0.235	-2.184
H15	0.491	-1.784	-1.301

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9033	1.5491	1.5473	1.5473	2.4628	2.1815	2.2048	2.2048	2.1861	2.1861	2.1997	2.2036	2.1997	2.2036
S2	1.9033		2.7474	2.8298	2.8298	1.3612	3.7544	2.9252	2.9252	3.8206	3.8206	2.9996	3.0538	2.9996	3.0538
C3	1.5491	2.7474		2.5461	2.5461	3.7633	1.1035	1.1017	1.1017	2.8060	2.8060	2.7888	3.5155	2.7888	3.5155
C4	1.5473	2.8298	2.5461		2.5488	2.9508	2.7952	3.5147	2.7925	1.1053	2.7993	1.1005	1.1023	3.5137	2.8011
C5	1.5473	2.8298	2.5461	2.5488		2.9508	2.7952	2.7925	3.5147	2.7993	1.1053	3.5137	2.8011	1.1005	1.1023
H6	2.4628	1.3612	3.7633	2.9508	2.9508		4.6135	4.0567	4.0567	3.9670	3.9670	3.3008	2.6579	3.3008	2.6579
H7	2.1815	3.7544	1.1035	2.7952	2.7952	4.6135		1.7837	1.7837	2.6015	2.6015	3.1407	3.8123	3.1407	3.8123
H8	2.2048	2.9252	1.1017	3.5147	2.7925	4.0567	1.7837		1.7871	3.8198	3.1548	3.8048	4.3758	2.5824	3.8076
H9	2.2048	2.9252	1.1017	2.7925	3.5147	4.0567	1.7837	1.7871		3.1548	3.8198	2.5824	3.8076	3.8048	4.3758
H10	2.1861	3.8206	2.8060	1.1053	2.7993	3.9670	2.6015	3.8198	3.1548		2.5951	1.7888	1.7821	3.8128	3.1508
H11	2.1861	3.8206	2.8060	2.7993	1.1053	3.9670	2.6015	3.1548	3.8198	2.5951		3.8128	3.1508	1.7888	1.7821
H12	2.1997	2.9996	2.7888	1.1005	3.5137	3.3008	3.1407	3.8048	2.5824	1.7888	3.8128		1.7834	4.3688	3.8140
H13	2.2036	3.0538	3.5155	1.1023	2.8011	2.6579	3.8123	4.3758	3.8076	1.7821	3.1508	1.7834		3.8140	2.6017
H14	2.1997	2.9996	2.7888	3.5137	1.1005	3.3008	3.1407	2.5824	3.8048	3.8128	1.7888	4.3688	3.8140		1.7834
H15	2.2036	3.0538	3.5155	2.8011	1.1023	2.6579	3.8123	3.8076	4.3758	3.1508	1.7821	3.8140	2.6017	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.539	C1	C3	H7	109.501
C1	C3	H8	111.442	C1	C3	H9	111.442
C1	C4	H10	109.887	C1	C4	H12	111.236
C1	C4	H13	111.441	C1	C5	H11	109.887
C1	C5	H14	111.236	C1	C5	H15	111.441
S2	C1	C3	105.000	S2	C1	C4	109.760
S2	C1	C5	109.760	C3	C1	C4	110.629
C3	C1	C5	110.629	C4	C1	C5	110.900
H7	C3	H8	107.964	H7	C3	H9	107.964
H8	C3	H9	108.401	H10	C4	H12	108.374
H10	C4	H13	107.665	H11	C5	H14	108.374
H11	C5	H15	107.665	H12	C4	H13	108.113
H14	C5	H15	108.113

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

using model chemistry: BLYP/6-31+G**

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	0.153
2	S	-0.024
3	C	-0.495
4	C	-0.537
5	C	-0.537
6	H	0.053
7	H	0.154
8	H	0.160
9	H	0.160
10	H	0.146
11	H	0.146
12	H	0.162
13	H	0.148
14	H	0.162
15	H	0.148

	x	y	z	Total
	1.672	-0.764	0.000	1.838
CHELPG
AIM
ESP

	x	y	z
x	12.101	0.065	0.000
y	0.065	10.330	0.000
z	0.000	0.000	10.413

<r²>	170.362
(<r²>)^1/2	13.052

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

using model chemistry: BLYP/6-31+G**

States and conformations

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