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	hartrees
Energy at 0K	-38.746714
Energy at 298.15K
HF Energy	-38.746714
Nuclear repulsion energy	107.665538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3141	32.86
2	A'	3127	3127	47.37
3	A'	3119	3119	36.48
4	A'	3020	3020	28.68
5	A'	3013	3013	36.74
6	A'	2546	2546	32.44
7	A'	1541	1541	11.72
8	A'	1523	1523	13.50
9	A'	1515	1515	0.75
10	A'	1458	1458	3.83
11	A'	1433	1433	26.05
12	A'	1288	1288	2.04
13	A'	1212	1212	66.08
14	A'	1070	1070	1.62
15	A'	964	964	0.54
16	A'	842	842	5.67
17	A'	825	825	6.42
18	A'	565	565	12.75
19	A'	394	394	1.57
20	A'	365	365	1.11
21	A'	283	283	1.54
22	A'	261	261	0.38
23	A"	3141	3141	39.95
24	A"	3135	3135	0.10
25	A"	3114	3114	1.02
26	A"	3010	3010	24.52
27	A"	1526	1526	11.17
28	A"	1510	1510	0.51
29	A"	1500	1500	0.02
30	A"	1434	1434	23.75
31	A"	1279	1279	6.95
32	A"	1061	1061	0.12
33	A"	988	988	0.01
34	A"	959	959	0.30
35	A"	400	400	0.31
36	A"	291	291	1.00
37	A"	261	261	0.01
38	A"	203	203	0.85
39	A"	14i	14i	23.42

Atom	x (Å)	y (Å)	z (Å)
C1	0.380	-0.005	0.000
S2	-1.545	0.091	0.000
C3	0.855	1.465	0.000
C4	0.855	-0.739	1.272
C5	0.855	-0.739	-1.272
H6	-1.764	-1.279	0.000
H7	1.953	1.491	0.000
H8	0.498	1.995	-0.890
H9	0.498	1.995	0.890
H10	1.953	-0.760	1.299
H11	1.953	-0.760	-1.299
H12	0.492	-0.234	2.174
H13	0.495	-1.776	1.290
H14	0.492	-0.234	-2.174
H15	0.495	-1.776	-1.290

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9273	1.5445	1.5439	1.5439	2.4936	2.1709	2.1927	2.1927	2.1760	2.1760	2.1889	2.1938	2.1889	2.1938
S2	1.9273		2.7650	2.8403	2.8403	1.3870	3.7676	2.9312	2.9312	3.8280	3.8280	2.9969	3.0514	2.9969	3.0514
C3	1.5445	2.7650		2.5449	2.5449	3.7924	1.0984	1.0962	1.0962	2.8010	2.8010	2.7826	3.5063	2.7826	3.5063
C4	1.5439	2.8403	2.5449		2.5448	2.9610	2.7929	3.5048	2.7843	1.0994	2.7966	1.0954	1.0974	3.5020	2.7870
C5	1.5439	2.8403	2.5449	2.5448		2.9610	2.7929	2.7843	3.5048	2.7966	1.0994	3.5020	2.7870	1.0954	1.0974
H6	2.4936	1.3870	3.7924	2.9610	2.9610		4.6353	4.0775	4.0775	3.9721	3.9721	3.3026	2.6484	3.3026	2.6484
H7	2.1709	3.7676	1.0984	2.7929	2.7929	4.6353		1.7787	1.7787	2.5995	2.5995	3.1363	3.8030	3.1363	3.8030
H8	2.1927	2.9312	1.0962	3.5048	2.7843	4.0775	1.7787		1.7805	3.8088	3.1433	3.7894	4.3560	2.5726	3.7925
H9	2.1927	2.9312	1.0962	2.7843	3.5048	4.0775	1.7787	1.7805		3.1433	3.8088	2.5726	3.7925	3.7894	4.3560
H10	2.1760	3.8280	2.8010	1.0994	2.7966	3.9721	2.5995	3.8088	3.1433		2.5983	1.7828	1.7774	3.8047	3.1402
H11	2.1760	3.8280	2.8010	2.7966	1.0994	3.9721	2.5995	3.1433	3.8088	2.5983		3.8047	3.1402	1.7828	1.7774
H12	2.1889	2.9969	2.7826	1.0954	3.5020	3.3026	3.1363	3.7894	2.5726	1.7828	3.8047		1.7777	4.3479	3.7913
H13	2.1938	3.0514	3.5063	1.0974	2.7870	2.6484	3.8030	4.3560	3.7925	1.7774	3.1402	1.7777		3.7913	2.5791
H14	2.1889	2.9969	2.7826	3.5020	1.0954	3.3026	3.1363	2.5726	3.7894	3.8047	1.7828	4.3479	3.7913		1.7777
H15	2.1938	3.0514	3.5063	2.7870	1.0974	2.6484	3.8030	3.7925	4.3560	3.1402	1.7774	3.7913	2.5791	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.225	C1	C3	H7	109.296
C1	C3	H8	111.136	C1	C3	H9	111.136
C1	C4	H10	109.667	C1	C4	H12	110.920
C1	C4	H13	111.185	C1	C5	H11	109.667
C1	C5	H14	110.920	C1	C5	H15	111.185
S2	C1	C3	105.046	S2	C1	C4	109.324
S2	C1	C5	109.324	C3	C1	C4	110.979
C3	C1	C5	110.979	C4	C1	C5	110.999
H7	C3	H8	108.288	H7	C3	H9	108.288
H8	C3	H9	108.609	H10	C4	H12	108.642
H10	C4	H13	108.015	H11	C5	H14	108.642
H11	C5	H15	108.015	H12	C4	H13	108.327
H14	C5	H15	108.327

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

using model chemistry: wB97X-D/CEP-121G

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	-0.135
2	S	0.019
3	C	-0.518
4	C	-0.479
5	C	-0.479
6	H	0.049
7	H	0.164
8	H	0.184
9	H	0.184
10	H	0.158
11	H	0.158
12	H	0.186
13	H	0.162
14	H	0.186
15	H	0.162

	x	y	z	Total
	1.907	-1.027	0.000	2.166
CHELPG
AIM
ESP

	x	y	z
x	11.187	0.171	0.000
y	0.171	9.224	0.000
z	0.000	0.000	8.441

<r²>	128.164
(<r²>)^1/2	11.321

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

using model chemistry: wB97X-D/CEP-121G

States and conformations

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