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	hartrees
Energy at 0K	-556.541601
Energy at 298.15K
HF Energy	-556.541601
Nuclear repulsion energy	244.550735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3148	18.50
2	A'	3129	3129	20.41
3	A'	3121	3121	34.62
4	A'	3048	3048	21.08
5	A'	3041	3041	31.26
6	A'	2739	2739	8.45
7	A'	1484	1484	7.20
8	A'	1471	1471	9.49
9	A'	1453	1453	0.18
10	A'	1404	1404	1.24
11	A'	1378	1378	11.35
12	A'	1265	1265	0.44
13	A'	1195	1195	43.64
14	A'	1046	1046	1.85
15	A'	945	945	0.49
16	A'	863	863	2.13
17	A'	842	842	2.50
18	A'	606	606	4.60
19	A'	388	388	0.97
20	A'	368	368	0.23
21	A'	291	291	0.66
22	A'	270	270	0.38
23	A"	3147	3147	22.15
24	A"	3144	3144	1.35
25	A"	3116	3116	0.62
26	A"	3037	3037	16.59
27	A"	1472	1472	7.21
28	A"	1448	1448	0.33
29	A"	1442	1442	0.00
30	A"	1379	1379	11.67
31	A"	1254	1254	3.42
32	A"	1040	1040	0.30
33	A"	949	949	0.00
34	A"	939	939	0.35
35	A"	397	397	0.33
36	A"	299	299	0.51
37	A"	273	273	0.01
38	A"	211	211	0.22
39	A"	271i	271i	17.95

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.008	0.000
S2	-1.501	0.091	0.000
C3	0.833	1.442	0.000
C4	0.833	-0.729	1.256
C5	0.833	-0.729	-1.256
H6	-1.716	-1.246	0.000
H7	1.934	1.460	0.000
H8	0.479	1.978	-0.893
H9	0.479	1.978	0.893
H10	1.935	-0.754	1.271
H11	1.935	-0.754	-1.271
H12	0.480	-0.217	2.162
H13	0.469	-1.767	1.281
H14	0.480	-0.217	-2.162
H15	0.469	-1.767	-1.281

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8517	1.5293	1.5272	1.5272	2.4065	2.1612	2.1816	2.1816	2.1662	2.1662	2.1761	2.1796	2.1761	2.1796
S2	1.8517		2.6975	2.7746	2.7746	1.3538	3.6982	2.8780	2.8780	3.7602	3.7602	2.9488	2.9960	2.9488	2.9960
C3	1.5293	2.6975		2.5081	2.5081	3.7046	1.1012	1.0999	1.0999	2.7667	2.7667	2.7480	3.4747	2.7480	3.4747
C4	1.5272	2.7746	2.5081		2.5120	2.8883	2.7529	3.4742	2.7538	1.1026	2.7570	1.0988	1.1004	3.4741	2.7657
C5	1.5272	2.7746	2.5081	2.5120		2.8883	2.7529	2.7538	3.4742	2.7570	1.1026	3.4741	2.7657	1.0988	1.1004
H6	2.4065	1.3538	3.7046	2.8883	2.8883		4.5435	4.0014	4.0014	3.8972	3.8972	3.2491	2.5862	3.2491	2.5862
H7	2.1612	3.6982	1.1012	2.7529	2.7529	4.5435		1.7840	1.7840	2.5527	2.5527	3.0982	3.7681	3.0982	3.7681
H8	2.1816	2.8780	1.0999	3.4742	2.7538	4.0014	1.7840		1.7861	3.7773	3.1189	3.7618	4.3305	2.5353	3.7651
H9	2.1816	2.8780	1.0999	2.7538	3.4742	4.0014	1.7840	1.7861		3.1189	3.7773	2.5353	3.7651	3.7618	4.3305
H10	2.1662	3.7602	2.7667	1.1026	2.7570	3.8972	2.5527	3.7773	3.1189		2.5420	1.7888	1.7819	3.7671	3.1129
H11	2.1662	3.7602	2.7667	2.7570	1.1026	3.8972	2.5527	3.1189	3.7773	2.5420		3.7671	3.1129	1.7888	1.7819
H12	2.1761	2.9488	2.7480	1.0988	3.4741	3.2491	3.0982	3.7618	2.5353	1.7888	3.7671		1.7828	4.3241	3.7763
H13	2.1796	2.9960	3.4747	1.1004	2.7657	2.5862	3.7681	4.3305	3.7651	1.7819	3.1129	1.7828		3.7763	2.5630
H14	2.1761	2.9488	2.7480	3.4741	1.0988	3.2491	3.0982	2.5353	3.7618	3.7671	1.7888	4.3241	3.7763		1.7828
H15	2.1796	2.9960	3.4747	2.7657	1.1004	2.5862	3.7681	3.7651	4.3305	3.1129	1.7819	3.7763	2.5630	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.065	C1	C3	H7	109.409
C1	C3	H8	111.093	C1	C3	H9	111.093
C1	C4	H10	109.860	C1	C4	H12	110.873
C1	C4	H13	111.049	C1	C5	H11	109.860
C1	C5	H14	110.873	C1	C5	H15	111.049
S2	C1	C3	105.448	S2	C1	C4	110.027
S2	C1	C5	110.027	C3	C1	C4	110.282
C3	C1	C5	110.282	C4	C1	C5	110.654
H7	C3	H8	108.295	H7	C3	H9	108.295
H8	C3	H9	108.571	H10	C4	H12	108.696
H10	C4	H13	107.963	H11	C5	H14	108.696
H11	C5	H15	107.963	H12	C4	H13	108.315
H14	C5	H15	108.315

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

using model chemistry: M06-2X/cc-pVDZ

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	-0.438
2	S	-0.069
3	C	0.006
4	C	0.027
5	C	0.027
6	H	0.072
7	H	0.042
8	H	0.049
9	H	0.049
10	H	0.037
11	H	0.037
12	H	0.047
13	H	0.033
14	H	0.047
15	H	0.033

	x	y	z
x	10.353	0.216	0.000
y	0.216	9.055	0.000
z	0.000	0.000	8.219

<r²>	164.828
(<r²>)^1/2	12.839

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

using model chemistry: M06-2X/cc-pVDZ

States and conformations

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