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	hartrees
Energy at 0K	-553.688586
Energy at 298.15K	-553.699152
HF Energy	-553.688586
Nuclear repulsion energy	238.938471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3057	3040	20.91
2	A'	3035	3018	21.98
3	A'	3023	3006	36.37
4	A'	2975	2959	24.61
5	A'	2964	2947	29.69
6	A'	2363	2350	45.18
7	A'	1541	1532	8.14
8	A'	1528	1520	9.95
9	A'	1514	1506	0.82
10	A'	1438	1430	0.64
11	A'	1412	1404	14.69
12	A'	1232	1226	4.67
13	A'	1187	1180	60.34
14	A'	1054	1048	0.89
15	A'	922	917	1.20
16	A'	821	817	4.00
17	A'	776	772	4.07
18	A'	530	528	9.41
19	A'	379	377	0.96
20	A'	346	344	1.64
21	A'	284	283	0.62
22	A'	271	269	1.01
23	A"	3056	3039	28.92
24	A"	3050	3033	2.64
25	A"	3017	3000	1.40
26	A"	2959	2943	12.49
27	A"	1530	1521	7.61
28	A"	1512	1504	0.64
29	A"	1504	1496	0.01
30	A"	1414	1406	10.55
31	A"	1227	1220	10.95
32	A"	1047	1042	0.04
33	A"	987	981	0.02
34	A"	915	910	0.22
35	A"	385	382	0.32
36	A"	286	284	2.13
37	A"	271	270	0.04
38	A"	244	243	6.88
39	A"	213	212	16.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.396	-0.007	0.000
S2	-1.562	0.088	0.000
C3	0.862	1.472	0.000
C4	0.862	-0.740	1.281
C5	0.862	-0.740	-1.281
H6	-1.763	-1.288	0.000
H7	1.965	1.502	0.000
H8	0.495	1.997	-0.897
H9	0.495	1.997	0.897
H10	1.967	-0.759	1.312
H11	1.967	-0.759	-1.312
H12	0.488	-0.225	2.179
H13	0.499	-1.781	1.293
H14	0.488	-0.225	-2.179
H15	0.499	-1.781	-1.293

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9603	1.5504	1.5474	1.5474	2.5109	2.1768	2.1975	2.1975	2.1803	2.1803	2.1918	2.1980	2.1918	2.1980
S2	1.9603		2.7909	2.8631	2.8631	1.3900	3.8001	2.9461	2.9461	3.8585	3.8585	3.0075	3.0679	3.0075	3.0679
C3	1.5504	2.7909		2.5561	2.5561	3.8088	1.1042	1.1017	1.1017	2.8145	2.8145	2.7874	3.5197	2.7874	3.5197
C4	1.5474	2.8631	2.5561		2.5617	2.9716	2.8080	3.5166	2.7880	1.1057	2.8189	1.1006	1.1027	3.5178	2.8001
C5	1.5474	2.8631	2.5561	2.5617		2.9716	2.8080	2.7880	3.5166	2.8189	1.1057	3.5178	2.8001	1.1006	1.1027
H6	2.5109	1.3900	3.8088	2.9716	2.9716		4.6568	4.0857	4.0857	3.9893	3.9893	3.3080	2.6522	3.3080	2.6522
H7	2.1768	3.8001	1.1042	2.8080	2.8080	4.6568		1.7920	1.7920	2.6142	2.6142	3.1489	3.8212	3.1489	3.8212
H8	2.1975	2.9461	1.1017	3.5166	2.7880	4.0857	1.7920		1.7932	3.8263	3.1518	3.7945	4.3669	2.5658	3.7991
H9	2.1975	2.9461	1.1017	2.7880	3.5166	4.0857	1.7920	1.7932		3.1518	3.8263	2.5658	3.7991	3.7945	4.3669
H10	2.1803	3.8585	2.8145	1.1057	2.8189	3.9893	2.6142	3.8263	3.1518		2.6246	1.7955	1.7886	3.8291	3.1601
H11	2.1803	3.8585	2.8145	2.8189	1.1057	3.9893	2.6142	3.1518	3.8263	2.6246		3.8291	3.1601	1.7955	1.7886
H12	2.1918	3.0075	2.7874	1.1006	3.5178	3.3080	3.1489	3.7945	2.5658	1.7955	3.8291		1.7906	4.3579	3.8047
H13	2.1980	3.0679	3.5197	1.1027	2.8001	2.6522	3.8212	4.3669	3.7991	1.7886	3.1601	1.7906		3.8047	2.5860
H14	2.1918	3.0075	2.7874	3.5178	1.1006	3.3080	3.1489	2.5658	3.7945	3.8291	1.7955	4.3579	3.8047		1.7906
H15	2.1980	3.0679	3.5197	2.8001	1.1027	2.6522	3.8212	3.7991	4.3669	3.1601	1.7886	3.8047	2.5860	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.581	C1	C3	H7	109.009
C1	C3	H8	110.768	C1	C3	H9	110.768
C1	C4	H10	109.402	C1	C4	H12	110.597
C1	C4	H13	110.960	C1	C5	H11	109.402
C1	C5	H14	110.597	C1	C5	H15	110.960
S2	C1	C3	104.704	S2	C1	C4	108.851
S2	C1	C5	108.851	C3	C1	C4	111.204
C3	C1	C5	111.204	C4	C1	C5	111.736
H7	C3	H8	108.652	H7	C3	H9	108.652
H8	C3	H9	108.940	H10	C4	H12	108.937
H10	C4	H13	108.169	H11	C5	H14	108.937
H11	C5	H15	108.169	H12	C4	H13	108.718
H14	C5	H15	108.718

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

using model chemistry: BLYP/3-21G

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	-0.293
2	S	-0.005
3	C	-0.484
4	C	-0.475
5	C	-0.475
6	H	0.058
7	H	0.182
8	H	0.193
9	H	0.193
10	H	0.179
11	H	0.179
12	H	0.196
13	H	0.177
14	H	0.196
15	H	0.177

	x	y	z
x	9.995	0.218	0.000
y	0.218	8.329	0.000
z	0.000	0.000	7.163

<r²>	172.113
(<r²>)^1/2	13.119

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

using model chemistry: BLYP/3-21G

States and conformations

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