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	hartrees
Energy at 0K	-556.586313
Energy at 298.15K	-556.596925
HF Energy	-556.586313
Nuclear repulsion energy	242.717134

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3076	32.37
2	A'	3056	3056	39.79
3	A'	3046	3046	45.80
4	A'	2980	2980	34.19
5	A'	2969	2969	46.80
6	A'	2617	2617	8.70
7	A'	1468	1468	5.19
8	A'	1451	1451	8.25
9	A'	1437	1437	0.03
10	A'	1387	1387	0.49
11	A'	1354	1354	8.79
12	A'	1223	1223	1.36
13	A'	1155	1155	42.69
14	A'	1029	1029	0.95
15	A'	918	918	0.20
16	A'	847	847	1.96
17	A'	800	800	2.29
18	A'	564	564	6.70
19	A'	396	396	0.78
20	A'	362	362	0.65
21	A'	292	292	0.40
22	A'	277	277	0.40
23	A"	3074	3074	34.07
24	A"	3068	3068	6.09
25	A"	3041	3041	1.46
26	A"	2964	2964	24.98
27	A"	1453	1453	7.23
28	A"	1433	1433	0.03
29	A"	1424	1424	0.02
30	A"	1355	1355	9.65
31	A"	1211	1211	3.51
32	A"	1020	1020	0.13
33	A"	942	942	0.01
34	A"	912	912	0.01
35	A"	400	400	0.27
36	A"	295	295	0.96
37	A"	273	273	0.05
38	A"	231	231	5.42
39	A"	185	185	7.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.362	-0.008	0.000
S2	-1.517	0.091	0.000
C3	0.840	1.454	0.000
C4	0.840	-0.735	1.265
C5	0.840	-0.735	-1.265
H6	-1.737	-1.252	0.000
H7	1.943	1.477	0.000
H8	0.485	1.990	-0.894
H9	0.485	1.990	0.894
H10	1.944	-0.760	1.287
H11	1.944	-0.760	-1.287
H12	0.482	-0.225	2.172
H13	0.477	-1.774	1.286
H14	0.482	-0.225	-2.172
H15	0.477	-1.774	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8821	1.5374	1.5353	1.5353	2.4404	2.1682	2.1916	2.1916	2.1737	2.1737	2.1860	2.1883	2.1860	2.1883
S2	1.8821		2.7230	2.7997	2.7997	1.3605	3.7273	2.9006	2.9006	3.7897	3.7897	2.9689	3.0181	2.9689	3.0181
C3	1.5374	2.7230		2.5276	2.5276	3.7365	1.1029	1.1013	1.1013	2.7883	2.7883	2.7683	3.4938	2.7683	3.4938
C4	1.5353	2.7997	2.5276		2.5300	2.9171	2.7760	3.4941	2.7721	1.1047	2.7809	1.1000	1.1016	3.4928	2.7787
C5	1.5353	2.7997	2.5276	2.5300		2.9171	2.7760	2.7721	3.4941	2.7809	1.1047	3.4928	2.7787	1.1000	1.1016
H6	2.4404	1.3605	3.7365	2.9171	2.9171		4.5811	4.0303	4.0303	3.9309	3.9309	3.2705	2.6131	3.2705	2.6131
H7	2.1682	3.7273	1.1029	2.7760	2.7760	4.5811		1.7854	1.7854	2.5804	2.5804	3.1221	3.7912	3.1221	3.7912
H8	2.1916	2.9006	1.1013	3.4941	2.7721	4.0303	1.7854		1.7884	3.8007	3.1371	3.7823	4.3498	2.5569	3.7843
H9	2.1916	2.9006	1.1013	2.7721	3.4941	4.0303	1.7854	1.7884		3.1371	3.8007	2.5569	3.7843	3.7823	4.3498
H10	2.1737	3.7897	2.7883	1.1047	2.7809	3.9309	2.5804	3.8007	3.1371		2.5744	1.7905	1.7842	3.7932	3.1313
H11	2.1737	3.7897	2.7883	2.7809	1.1047	3.9309	2.5804	3.1371	3.8007	2.5744		3.7932	3.1313	1.7905	1.7842
H12	2.1860	2.9689	2.7683	1.1000	3.4928	3.2705	3.1221	3.7823	2.5569	1.7905	3.7932		1.7845	4.3437	3.7891
H13	2.1883	3.0181	3.4938	1.1016	2.7787	2.6131	3.7912	4.3498	3.7843	1.7842	3.1313	1.7845		3.7891	2.5722
H14	2.1860	2.9689	2.7683	3.4928	1.1000	3.2705	3.1221	2.5569	3.7823	3.7932	1.7905	4.3437	3.7891		1.7845
H15	2.1883	3.0181	3.4938	2.7787	1.1016	2.6131	3.7912	3.7843	4.3498	3.1313	1.7842	3.7891	2.5722	1.7845

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.305	C1	C3	H7	109.311
C1	C3	H8	111.238	C1	C3	H9	111.238
C1	C4	H10	109.777	C1	C4	H12	111.019
C1	C4	H13	111.107	C1	C5	H11	109.777
C1	C5	H14	111.019	C1	C5	H15	111.107
S2	C1	C3	105.114	S2	C1	C4	109.606
S2	C1	C5	109.606	C3	C1	C4	110.694
C3	C1	C5	110.694	C4	C1	C5	110.961
H7	C3	H8	108.192	H7	C3	H9	108.192
H8	C3	H9	108.572	H10	C4	H12	108.611
H10	C4	H13	107.937	H11	C5	H14	108.611
H11	C5	H15	107.937	H12	C4	H13	108.298
H14	C5	H15	108.298

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

using model chemistry: B97D3/aug-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	-1.981
2	S	-0.001
3	C	1.122
4	C	1.239
5	C	1.239
6	H	0.068
7	H	-0.156
8	H	-0.202
9	H	-0.202
10	H	-0.135
11	H	-0.135
12	H	-0.177
13	H	-0.250
14	H	-0.177
15	H	-0.250

	x	y	z	Total
	1.645	-0.663	0.000	1.774
CHELPG
AIM
ESP

	x	y	z
x	12.576	0.078	0.000
y	0.078	10.927	0.000
z	0.000	0.000	10.969

<r²>	167.549
(<r²>)^1/2	12.944

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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