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	hartrees
Energy at 0K	-556.636970
Energy at 298.15K	-556.647698
HF Energy	-556.636970
Nuclear repulsion energy	244.341667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3028	20.97
2	A'	3144	3013	21.31
3	A'	3133	3002	37.26
4	A'	3058	2931	20.98
5	A'	3050	2923	32.58
6	A'	2708	2595	7.77
7	A'	1489	1427	7.05
8	A'	1474	1413	9.10
9	A'	1459	1398	0.31
10	A'	1409	1350	1.07
11	A'	1382	1325	10.25
12	A'	1262	1210	1.11
13	A'	1190	1141	45.80
14	A'	1049	1005	1.80
15	A'	945	906	0.46
16	A'	876	840	3.16
17	A'	841	806	1.44
18	A'	596	571	4.87
19	A'	389	373	0.92
20	A'	364	349	0.45
21	A'	292	280	0.37
22	A'	278	267	0.54
23	A"	3158	3027	19.03
24	A"	3153	3022	6.31
25	A"	3129	2998	0.69
26	A"	3046	2919	19.14
27	A"	1476	1415	7.24
28	A"	1455	1394	0.22
29	A"	1446	1386	0.00
30	A"	1383	1326	10.25
31	A"	1251	1198	5.13
32	A"	1040	997	0.18
33	A"	953	914	0.02
34	A"	938	899	0.35
35	A"	396	380	0.53
36	A"	299	286	2.47
37	A"	276	265	0.04
38	A"	250	240	9.10
39	A"	201	193	7.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.353	-0.011	0.000
S2	-1.502	0.095	0.000
C3	0.833	1.441	0.000
C4	0.833	-0.731	1.257
C5	0.833	-0.731	-1.257
H6	-1.734	-1.240	0.000
H7	1.933	1.467	0.000
H8	0.479	1.979	-0.891
H9	0.479	1.979	0.891
H10	1.935	-0.756	1.283
H11	1.935	-0.756	-1.283
H12	0.476	-0.225	2.164
H13	0.475	-1.771	1.283
H14	0.476	-0.225	-2.164
H15	0.475	-1.771	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8579	1.5286	1.5265	1.5265	2.4216	2.1636	2.1834	2.1834	2.1685	2.1685	2.1784	2.1820	2.1784	2.1820
S2	1.8579		2.6948	2.7775	2.7775	1.3547	3.6991	2.8753	2.8753	3.7655	3.7655	2.9493	3.0060	2.9493	3.0060
C3	1.5286	2.6948		2.5097	2.5097	3.7109	1.1008	1.0994	1.0994	2.7723	2.7723	2.7545	3.4772	2.7545	3.4772
C4	1.5265	2.7775	2.5097		2.5145	2.9025	2.7615	3.4764	2.7574	1.1024	2.7686	1.0983	1.0999	3.4771	2.7684
C5	1.5265	2.7775	2.5097	2.5145		2.9025	2.7615	2.7574	3.4764	2.7686	1.1024	3.4771	2.7684	1.0983	1.0999
H6	2.4216	1.3547	3.7109	2.9025	2.9025		4.5577	4.0060	4.0060	3.9158	3.9158	3.2549	2.6087	3.2549	2.6087
H7	2.1636	3.6991	1.1008	2.7615	2.7615	4.5577		1.7805	1.7805	2.5668	2.5668	3.1101	3.7763	3.1101	3.7763
H8	2.1834	2.8753	1.0994	3.4764	2.7574	4.0060	1.7805		1.7825	3.7846	3.1226	3.7674	4.3346	2.5452	3.7701
H9	2.1834	2.8753	1.0994	2.7574	3.4764	4.0060	1.7805	1.7825		3.1226	3.7846	2.5452	3.7701	3.7674	4.3346
H10	2.1685	3.7655	2.7723	1.1024	2.7686	3.9158	2.5668	3.7846	3.1226		2.5651	1.7853	1.7780	3.7803	3.1218
H11	2.1685	3.7655	2.7723	2.7686	1.1024	3.9158	2.5668	3.1226	3.7846	2.5651		3.7803	3.1218	1.7853	1.7780
H12	2.1784	2.9493	2.7545	1.0983	3.4771	3.2549	3.1101	3.7674	2.5452	1.7853	3.7803		1.7791	4.3286	3.7783
H13	2.1820	3.0060	3.4772	1.0999	2.7684	2.6087	3.7763	4.3346	3.7701	1.7780	3.1218	1.7791		3.7783	2.5668
H14	2.1784	2.9493	2.7545	3.4771	1.0983	3.2549	3.1101	2.5452	3.7674	3.7803	1.7853	4.3286	3.7783		1.7791
H15	2.1820	3.0060	3.4772	2.7684	1.0999	2.6087	3.7763	3.7701	4.3346	3.1218	1.7780	3.7783	2.5668	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.582	C1	C3	H7	109.674
C1	C3	H8	111.320	C1	C3	H9	111.320
C1	C4	H10	110.102	C1	C4	H12	111.130
C1	C4	H13	111.320	C1	C5	H11	110.102
C1	C5	H14	111.130	C1	C5	H15	111.320
S2	C1	C3	105.037	S2	C1	C4	109.915
S2	C1	C5	109.915	C3	C1	C4	110.465
C3	C1	C5	110.465	C4	C1	C5	110.890
H7	C3	H8	108.046	H7	C3	H9	108.046
H8	C3	H9	108.319	H10	C4	H12	108.432
H10	C4	H13	107.670	H11	C5	H14	108.432
H11	C5	H15	107.670	H12	C4	H13	108.068
H14	C5	H15	108.068

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

using model chemistry: mPW1PW91/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	-0.461
2	S	-0.090
3	C	0.009
4	C	0.028
5	C	0.028
6	H	0.084
7	H	0.045
8	H	0.052
9	H	0.052
10	H	0.040
11	H	0.040
12	H	0.050
13	H	0.037
14	H	0.050
15	H	0.037

	x	y	z	Total
	1.491	-0.778	0.000	1.682
CHELPG
AIM
ESP

	x	y	z
x	10.271	0.191	0.000
y	0.191	9.032	0.000
z	0.000	0.000	8.213

<r²>	164.924
(<r²>)^1/2	12.842

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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