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	hartrees
Energy at 0K	-38.716205
Energy at 298.15K	-38.726754
HF Energy	-38.716205
Nuclear repulsion energy	107.068102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3095	3016	41.44
2	A'	3072	2994	55.94
3	A'	3061	2983	51.46
4	A'	2988	2912	44.40
5	A'	2977	2901	46.82
6	A'	2469	2406	37.73
7	A'	1534	1495	10.26
8	A'	1518	1479	11.30
9	A'	1509	1470	1.06
10	A'	1447	1410	1.27
11	A'	1421	1385	17.19
12	A'	1264	1232	3.02
13	A'	1195	1165	59.37
14	A'	1060	1033	1.51
15	A'	946	922	0.52
16	A'	823	802	4.20
17	A'	799	779	3.65
18	A'	540	526	11.85
19	A'	383	374	1.27
20	A'	353	344	1.50
21	A'	279	272	0.74
22	A'	265	259	0.79
23	A"	3094	3015	54.20
24	A"	3087	3009	0.04
25	A"	3054	2976	2.09
26	A"	2972	2897	26.75
27	A"	1521	1482	9.99
28	A"	1506	1468	0.44
29	A"	1496	1457	0.02
30	A"	1421	1385	15.06
31	A"	1256	1224	7.66
32	A"	1052	1025	0.11
33	A"	979	954	0.01
34	A"	939	915	0.16
35	A"	389	379	0.40
36	A"	284	277	1.96
37	A"	262	255	0.00
38	A"	223	217	4.03
39	A"	178	174	16.80

Atom	x (Å)	y (Å)	z (Å)
C1	0.393	-0.009	0.000
S2	-1.561	0.097	0.000
C3	0.862	1.469	0.000
C4	0.862	-0.746	1.280
C5	0.862	-0.746	-1.280
H6	-1.793	-1.276	0.000
H7	1.961	1.504	0.000
H8	0.503	2.000	-0.890
H9	0.503	2.000	0.890
H10	1.963	-0.771	1.314
H11	1.963	-0.771	-1.314
H12	0.498	-0.240	2.181
H13	0.501	-1.783	1.299
H14	0.498	-0.240	-2.181
H15	0.501	-1.783	-1.299

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9569	1.5511	1.5501	1.5501	2.5271	2.1792	2.2004	2.2004	2.1837	2.1837	2.1959	2.2015	2.1959	2.2015
S2	1.9569		2.7845	2.8672	2.8672	1.3930	3.7928	2.9450	2.9450	3.8591	3.8591	3.0183	3.0782	3.0183	3.0782
C3	1.5511	2.7845		2.5592	2.5592	3.8196	1.0999	1.0968	1.0968	2.8206	2.8206	2.7950	3.5210	2.7950	3.5210
C4	1.5501	2.8672	2.5592		2.5607	2.9950	2.8130	3.5191	2.7973	1.1013	2.8178	1.0958	1.0980	3.5174	2.8032
C5	1.5501	2.8672	2.5592	2.5607		2.9950	2.8130	2.7973	3.5191	2.8178	1.1013	3.5174	2.8032	1.0958	1.0980
H6	2.5271	1.3930	3.8196	2.9950	2.9950		4.6720	4.0988	4.0988	4.0107	4.0107	3.3289	2.6849	3.3289	2.6849
H7	2.1792	3.7928	1.0999	2.8130	2.8130	4.6720		1.7792	1.7792	2.6270	2.6270	3.1529	3.8244	3.1529	3.8244
H8	2.2004	2.9450	1.0968	3.5191	2.7973	4.0988	1.7792		1.7803	3.8296	3.1605	3.8015	4.3711	2.5855	3.8055
H9	2.2004	2.9450	1.0968	2.7973	3.5191	4.0988	1.7792	1.7803		3.1605	3.8296	2.5855	3.8055	3.8015	4.3711
H10	2.1837	3.8591	2.8206	1.1013	2.8178	4.0107	2.6270	3.8296	3.1605		2.6272	1.7831	1.7777	3.8264	3.1600
H11	2.1837	3.8591	2.8206	2.8178	1.1013	4.0107	2.6270	3.1605	3.8296	2.6272		3.8264	3.1600	1.7831	1.7777
H12	2.1959	3.0183	2.7950	1.0958	3.5174	3.3289	3.1529	3.8015	2.5855	1.7831	3.8264		1.7778	4.3625	3.8071
H13	2.2015	3.0782	3.5210	1.0980	2.8032	2.6849	3.8244	4.3711	3.8055	1.7777	3.1600	1.7778		3.8071	2.5979
H14	2.1959	3.0183	2.7950	3.5174	1.0958	3.3289	3.1529	2.5855	3.8015	3.8264	1.7831	4.3625	3.8071		1.7778
H15	2.2015	3.0782	3.5210	2.8032	1.0980	2.6849	3.8244	3.8055	4.3711	3.1600	1.7777	3.8071	2.5979	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.490	C1	C3	H7	109.400
C1	C3	H8	111.239	C1	C3	H9	111.239
C1	C4	H10	109.742	C1	C4	H12	111.023
C1	C4	H13	111.334	C1	C5	H11	109.742
C1	C5	H14	111.023	C1	C5	H15	111.334
S2	C1	C3	104.482	S2	C1	C4	109.138
S2	C1	C5	109.138	C3	C1	C4	111.222
C3	C1	C5	111.222	C4	C1	C5	111.379
H7	C3	H8	108.181	H7	C3	H9	108.181
H8	C3	H9	108.500	H10	C4	H12	108.505
H10	C4	H13	107.867	H11	C5	H14	108.505
H11	C5	H15	107.867	H12	C4	H13	108.268
H14	C5	H15	108.268

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

using model chemistry: B3LYP/CEP-121G

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	-0.063
2	S	0.009
3	C	-0.486
4	C	-0.444
5	C	-0.444
6	H	0.035
7	H	0.147
8	H	0.167
9	H	0.167
10	H	0.141
11	H	0.141
12	H	0.169
13	H	0.146
14	H	0.169
15	H	0.146

	x	y	z	Total
	1.913	-0.949	0.000	2.135
CHELPG
AIM
ESP

	x	y	z
x	11.594	0.160	0.000
y	0.160	9.563	0.000
z	0.000	0.000	8.759

<r²>	129.834
(<r²>)^1/2	11.394

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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