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	hartrees
Energy at 0K	-556.486080
Energy at 298.15K	-556.496643
HF Energy	-556.486080
Nuclear repulsion energy	239.877888

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	3096	31.32
2	A'	3073	3073	36.26
3	A'	3061	3061	50.16
4	A'	2991	2991	36.76
5	A'	2980	2980	45.13
6	A'	2456	2456	61.92
7	A'	1532	1532	8.80
8	A'	1517	1517	9.75
9	A'	1506	1506	0.74
10	A'	1446	1446	0.63
11	A'	1419	1419	13.60
12	A'	1258	1258	4.15
13	A'	1194	1194	60.36
14	A'	1061	1061	0.99
15	A'	942	942	0.65
16	A'	819	819	4.48
17	A'	794	794	4.07
18	A'	529	529	12.32
19	A'	394	394	1.20
20	A'	355	355	2.59
21	A'	287	287	0.68
22	A'	272	272	1.18
23	A"	3096	3096	43.71
24	A"	3090	3090	0.04
25	A"	3054	3054	2.06
26	A"	2975	2975	23.44
27	A"	1519	1519	7.84
28	A"	1503	1503	0.85
29	A"	1493	1493	0.00
30	A"	1420	1420	10.29
31	A"	1251	1251	9.76
32	A"	1054	1054	0.00
33	A"	985	985	0.01
34	A"	937	937	0.22
35	A"	400	400	0.45
36	A"	291	291	2.33
37	A"	273	273	0.01
38	A"	233	233	3.10
39	A"	182	182	20.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.398	-0.005	0.000
S2	-1.558	0.088	0.000
C3	0.858	1.464	0.000
C4	0.858	-0.737	1.272
C5	0.858	-0.737	-1.272
H6	-1.758	-1.282	0.000
H7	1.959	1.497	0.000
H8	0.497	1.993	-0.893
H9	0.497	1.993	0.893
H10	1.960	-0.759	1.304
H11	1.960	-0.759	-1.304
H12	0.492	-0.228	2.172
H13	0.498	-1.775	1.287
H14	0.492	-0.228	-2.172
H15	0.498	-1.775	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9583	1.5392	1.5376	1.5376	2.5058	2.1662	2.1899	2.1899	2.1704	2.1704	2.1860	2.1910	2.1860	2.1910
S2	1.9583		2.7808	2.8524	2.8524	1.3849	3.7891	2.9409	2.9409	3.8469	3.8469	3.0038	3.0588	3.0038	3.0588
C3	1.5392	2.7808		2.5415	2.5415	3.7930	1.1014	1.0984	1.0984	2.8031	2.8031	2.7781	3.5041	2.7781	3.5041
C4	1.5376	2.8524	2.5415		2.5430	2.9595	2.7958	3.5017	2.7789	1.1029	2.8013	1.0974	1.0996	3.5005	2.7843
C5	1.5376	2.8524	2.5415	2.5430		2.9595	2.7958	2.7789	3.5017	2.8013	1.1029	3.5005	2.7843	1.0974	1.0996
H6	2.5058	1.3849	3.7930	2.9595	2.9595		4.6411	4.0752	4.0752	3.9747	3.9747	3.3003	2.6434	3.3003	2.6434
H7	2.1662	3.7891	1.1014	2.7958	2.7958	4.6411		1.7833	1.7833	2.6057	2.6057	3.1383	3.8075	3.1383	3.8075
H8	2.1899	2.9409	1.0984	3.5017	2.7789	4.0752	1.7833		1.7851	3.8128	3.1437	3.7851	4.3527	2.5634	3.7886
H9	2.1899	2.9409	1.0984	2.7789	3.5017	4.0752	1.7833	1.7851		3.1437	3.8128	2.5634	3.7886	3.7851	4.3527
H10	2.1704	3.8469	2.8031	1.1029	2.8013	3.9747	2.6057	3.8128	3.1437		2.6076	1.7869	1.7807	3.8109	3.1433
H11	2.1704	3.8469	2.8031	2.8013	1.1029	3.9747	2.6057	3.1437	3.8128	2.6076		3.8109	3.1433	1.7869	1.7807
H12	2.1860	3.0038	2.7781	1.0974	3.5005	3.3003	3.1383	3.7851	2.5634	1.7869	3.8109		1.7828	4.3449	3.7893
H13	2.1910	3.0588	3.5041	1.0996	2.7843	2.6434	3.8075	4.3527	3.7886	1.7807	3.1433	1.7828		3.7893	2.5731
H14	2.1860	3.0038	2.7781	3.5005	1.0974	3.3003	3.1383	2.5634	3.7851	3.8109	1.7869	4.3449	3.7893		1.7828
H15	2.1910	3.0588	3.5041	2.7843	1.0996	2.6434	3.8075	3.7886	4.3527	3.1433	1.7807	3.7893	2.5731	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.568	C1	C3	H7	109.113
C1	C3	H8	111.155	C1	C3	H9	111.155
C1	C4	H10	109.465	C1	C4	H12	111.007
C1	C4	H13	111.280	C1	C5	H11	109.465
C1	C5	H14	111.007	C1	C5	H15	111.280
S2	C1	C3	104.691	S2	C1	C4	108.763
S2	C1	C5	108.763	C3	C1	C4	111.382
C3	C1	C5	111.382	C4	C1	C5	111.568
H7	C3	H8	108.317	H7	C3	H9	108.317
H8	C3	H9	108.698	H10	C4	H12	108.612
H10	C4	H13	107.906	H11	C5	H14	108.612
H11	C5	H15	107.906	H12	C4	H13	108.480
H14	C5	H15	108.480

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

using model chemistry: B97D3/6-31G

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	-0.201
2	S	-0.016
3	C	-0.400
4	C	-0.388
5	C	-0.388
6	H	0.038
7	H	0.146
8	H	0.159
9	H	0.159
10	H	0.142
11	H	0.142
12	H	0.162
13	H	0.142
14	H	0.162
15	H	0.142

	x	y	z	Total
	2.031	-0.981	0.000	2.255
CHELPG
AIM
ESP

	x	y	z
x	10.517	0.174	0.000
y	0.174	8.663	0.000
z	0.000	0.000	7.701

<r²>	170.850
(<r²>)^1/2	13.071

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

using model chemistry: B97D3/6-31G

States and conformations

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