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	hartrees
Energy at 0K	-168.525655
Energy at 298.15K	-168.536196
HF Energy	-168.525655
Nuclear repulsion energy	171.376225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3027	37.44
2	A'	3130	3009	49.59
3	A'	3118	2997	48.63
4	A'	3042	2924	31.95
5	A'	3032	2915	39.73
6	A'	2495	2398	40.92
7	A'	1533	1474	18.01
8	A'	1519	1460	15.63
9	A'	1509	1451	1.66
10	A'	1452	1396	2.92
11	A'	1426	1371	25.33
12	A'	1276	1227	4.66
13	A'	1207	1160	70.07
14	A'	1063	1022	2.33
15	A'	955	918	1.96
16	A'	842	809	4.43
17	A'	812	781	2.26
18	A'	543	522	9.65
19	A'	389	374	1.01
20	A'	359	345	2.04
21	A'	283	272	1.12
22	A'	268	258	0.35
23	A"	3148	3026	54.44
24	A"	3141	3019	0.10
25	A"	3112	2991	2.68
26	A"	3028	2911	21.05
27	A"	1522	1462	11.67
28	A"	1507	1449	1.63
29	A"	1497	1439	0.05
30	A"	1427	1372	20.47
31	A"	1268	1219	13.46
32	A"	1056	1015	0.16
33	A"	984	946	0.02
34	A"	949	912	1.23
35	A"	396	380	0.10
36	A"	290	278	2.33
37	A"	263	253	0.59
38	A"	220	211	12.57
39	A"	190	183	10.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.388	-0.009	0.000
S2	-1.553	0.095	0.000
C3	0.858	1.461	0.000
C4	0.858	-0.741	1.273
C5	0.858	-0.741	-1.273
H6	-1.784	-1.266	0.000
H7	1.956	1.495	0.000
H8	0.500	1.994	-0.889
H9	0.500	1.994	0.889
H10	1.958	-0.763	1.306
H11	1.958	-0.763	-1.306
H12	0.494	-0.236	2.174
H13	0.501	-1.779	1.294
H14	0.494	-0.236	-2.174
H15	0.501	-1.779	-1.294

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9447	1.5436	1.5420	1.5420	2.5099	2.1724	2.1940	2.1940	2.1767	2.1767	2.1888	2.1955	2.1888	2.1955
S2	1.9447		2.7717	2.8526	2.8526	1.3806	3.7786	2.9345	2.9345	3.8434	3.8434	3.0053	3.0671	3.0053	3.0671
C3	1.5436	2.7717		2.5442	2.5442	3.7974	1.0988	1.0966	1.0966	2.8042	2.8042	2.7823	3.5074	2.7823	3.5074
C4	1.5420	2.8526	2.5442		2.5462	2.9796	2.7976	3.5049	2.7849	1.1002	2.8040	1.0956	1.0976	3.5033	2.7920
C5	1.5420	2.8526	2.5442	2.5462		2.9796	2.7976	2.7849	3.5049	2.8040	1.1002	3.5033	2.7920	1.0956	1.0976
H6	2.5099	1.3806	3.7974	2.9796	2.9796		4.6489	4.0783	4.0783	3.9951	3.9951	3.3138	2.6755	3.3138	2.6755
H7	2.1724	3.7786	1.0988	2.7976	2.7976	4.6489		1.7780	1.7780	2.6083	2.6083	3.1400	3.8092	3.1400	3.8092
H8	2.1940	2.9345	1.0966	3.5049	2.7849	4.0783	1.7780		1.7787	3.8138	3.1461	3.7891	4.3588	2.5733	3.7941
H9	2.1940	2.9345	1.0966	2.7849	3.5049	4.0783	1.7780	1.7787		3.1461	3.8138	2.5733	3.7941	3.7891	4.3588
H10	2.1767	3.8434	2.8042	1.1002	2.8040	3.9951	2.6083	3.8138	3.1461		2.6126	1.7812	1.7763	3.8124	3.1492
H11	2.1767	3.8434	2.8042	2.8040	1.1002	3.9951	2.6083	3.1461	3.8138	2.6126		3.8124	3.1492	1.7812	1.7763
H12	2.1888	3.0053	2.7823	1.0956	3.5033	3.3138	3.1400	3.7891	2.5733	1.7812	3.8124		1.7765	4.3489	3.7964
H13	2.1955	3.0671	3.5074	1.0976	2.7920	2.6755	3.8092	4.3588	3.7941	1.7763	3.1492	1.7765		3.7964	2.5884
H14	2.1888	3.0053	2.7823	3.5033	1.0956	3.3138	3.1400	2.5733	3.7891	3.8124	1.7812	4.3489	3.7964		1.7765
H15	2.1955	3.0671	3.5074	2.7920	1.0976	2.6755	3.8092	3.7941	4.3588	3.1492	1.7763	3.7964	2.5884	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.542	C1	C3	H7	109.450
C1	C3	H8	111.277	C1	C3	H9	111.277
C1	C4	H10	109.800	C1	C4	H12	111.032
C1	C4	H13	111.444	C1	C5	H11	109.800
C1	C5	H14	111.032	C1	C5	H15	111.444
S2	C1	C3	104.645	S2	C1	C4	109.250
S2	C1	C5	109.250	C3	C1	C4	111.082
C3	C1	C5	111.082	C4	C1	C5	111.296
H7	C3	H8	108.170	H7	C3	H9	108.170
H8	C3	H9	108.392	H10	C4	H12	108.423
H10	C4	H13	107.839	H11	C5	H14	108.423
H11	C5	H15	107.839	H12	C4	H13	108.193
H14	C5	H15	108.193

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

using model chemistry: B3LYP/LANL2DZ

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	-0.059
2	S	-0.052
3	C	-0.615
4	C	-0.598
5	C	-0.598
6	H	0.065
7	H	0.195
8	H	0.217
9	H	0.217
10	H	0.191
11	H	0.191
12	H	0.222
13	H	0.200
14	H	0.222
15	H	0.200

	x	y	z	Total
	1.896	-0.950	0.000	2.121
CHELPG
AIM
ESP

	x	y	z
x	10.274	0.160	0.000
y	0.160	8.469	0.000
z	0.000	0.000	7.051

<r²>	146.108
(<r²>)^1/2	12.088

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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