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	hartrees
Energy at 0K	-550.339318
Energy at 298.15K	-550.349542
HF Energy	-550.339318
Nuclear repulsion energy	240.532464

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3410	3410	5.54
2	A'	3407	3407	3.70
3	A'	3397	3397	8.09
4	A'	3235	3235	4.40
5	A'	3227	3227	5.30
6	A'	2877	2877	35.94
7	A'	1661	1661	2.73
8	A'	1655	1655	3.46
9	A'	1647	1647	0.32
10	A'	1553	1553	0.24
11	A'	1527	1527	0.52
12	A'	1342	1342	6.48
13	A'	1306	1306	41.18
14	A'	1127	1127	3.10
15	A'	1017	1017	4.67
16	A'	977	977	0.96
17	A'	885	885	0.01
18	A'	648	648	0.18
19	A'	395	395	0.36
20	A'	369	369	0.08
21	A'	287	287	0.53
22	A'	252	252	0.07
23	A"	3411	3411	5.48
24	A"	3407	3407	0.42
25	A"	3395	3395	0.20
26	A"	3226	3226	5.19
27	A"	1657	1657	2.16
28	A"	1646	1646	0.07
29	A"	1643	1643	0.00
30	A"	1526	1526	0.12
31	A"	1314	1314	18.28
32	A"	1106	1106	0.12
33	A"	1035	1035	0.00
34	A"	986	986	0.36
35	A"	399	399	0.20
36	A"	295	295	1.39
37	A"	252	252	0.18
38	A"	229	229	4.43
39	A"	193	193	6.26

Atom	x (Å)	y (Å)	z (Å)
C1	0.329	-0.000	0.000
S2	-1.530	0.083	0.000
C3	0.852	1.478	0.000
C4	0.852	-0.741	1.282
C5	0.852	-0.741	-1.282
H6	-1.680	-1.279	0.000
H7	1.958	1.489	0.000
H8	0.496	2.017	-0.898
H9	0.496	2.017	0.898
H10	1.959	-0.753	1.293
H11	1.959	-0.753	-1.293
H12	0.496	-0.233	2.197
H13	0.494	-1.789	1.300
H14	0.496	-0.233	-2.197
H15	0.494	-1.789	-1.300

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8607	1.5679	1.5703	1.5703	2.3810	2.2073	2.2146	2.2146	2.2131	2.2131	2.2155	2.2173	2.2155	2.2173
S2	1.8607		2.7601	2.8278	2.8278	1.3706	3.7608	2.9414	2.9414	3.8140	3.8140	3.0049	3.0484	3.0049	3.0484
C3	1.5679	2.7601		2.5628	2.5628	3.7430	1.1064	1.1064	1.1064	2.8063	2.8063	2.8072	3.5339	2.8072	3.5339
C4	1.5703	2.8278	2.5628		2.5633	2.8880	2.8001	3.5338	2.8077	1.1074	2.8031	1.1061	1.1068	3.5336	2.8089
C5	1.5703	2.8278	2.5628	2.5633		2.8880	2.8001	2.8077	3.5338	2.8031	1.1074	3.5336	2.8089	1.1061	1.1068
H6	2.3810	1.3706	3.7430	2.8880	2.8880		4.5711	4.0504	4.0504	3.8975	3.8975	3.2638	2.5838	3.2638	2.5838
H7	2.2073	3.7608	1.1064	2.8001	2.8001	4.5711		1.7955	1.7955	2.5880	2.5880	3.1512	3.8177	3.1512	3.8177
H8	2.2146	2.9414	1.1064	3.5338	2.8077	4.0504	1.7955		1.7963	3.8231	3.1574	3.8265	4.3951	2.5979	3.8270
H9	2.2146	2.9414	1.1064	2.8077	3.5338	4.0504	1.7955	1.7963		3.1574	3.8231	2.5979	3.8270	3.8265	4.3951
H10	2.2131	3.8140	2.8063	1.1074	2.8031	3.8975	2.5880	3.8231	3.1574		2.5869	1.7970	1.7941	3.8204	3.1536
H11	2.2131	3.8140	2.8063	2.8031	1.1074	3.8975	2.5880	3.1574	3.8231	2.5869		3.8204	3.1536	1.7970	1.7941
H12	2.2155	3.0049	2.8072	1.1061	3.5336	3.2638	3.1512	3.8265	2.5979	1.7970	3.8204		1.7959	4.3939	3.8275
H13	2.2173	3.0484	3.5339	1.1068	2.8089	2.5838	3.8177	4.3951	3.8270	1.7941	3.1536	1.7959		3.8275	2.6002
H14	2.2155	3.0049	2.8072	3.5336	1.1061	3.2638	3.1512	2.5979	3.8265	3.8204	1.7970	4.3939	3.8275		1.7959
H15	2.2173	3.0484	3.5339	2.8089	1.1068	2.5838	3.8177	3.8270	4.3951	3.1536	1.7941	3.8275	2.6002	1.7959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	93.693	C1	C3	H7	110.051
C1	C3	H8	110.620	C1	C3	H9	110.620
C1	C4	H10	110.284	C1	C4	H12	110.550
C1	C4	H13	110.647	C1	C5	H11	110.284
C1	C5	H14	110.550	C1	C5	H15	110.647
S2	C1	C3	106.917	S2	C1	C4	110.733
S2	C1	C5	110.733	C3	C1	C4	109.502
C3	C1	C5	109.502	C4	C1	C5	109.412
H7	C3	H8	108.468	H7	C3	H9	108.468
H8	C3	H9	108.549	H10	C4	H12	108.548
H10	C4	H13	108.248	H11	C5	H14	108.548
H11	C5	H15	108.248	H12	C4	H13	108.493
H14	C5	H15	108.493

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

using model chemistry: B97D3/STO-3G

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	-0.033
2	S	0.065
3	C	-0.214
4	C	-0.214
5	C	-0.214
6	H	-0.023
7	H	0.071
8	H	0.073
9	H	0.073
10	H	0.069
11	H	0.069
12	H	0.073
13	H	0.067
14	H	0.073
15	H	0.067

	x	y	z	Total
	0.731	-0.588	0.000	0.938
CHELPG
AIM
ESP

	x	y	z
x	5.180	0.251	0.000
y	0.251	4.523	0.000
z	0.000	0.000	3.562

<r²>	167.462
(<r²>)^1/2	12.941

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

using model chemistry: B97D3/STO-3G

States and conformations

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