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	hartrees
Energy at 0K	-552.491275
Energy at 298.15K	-552.502121
HF Energy	-551.991402
Nuclear repulsion energy	240.121717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3109	3015
2	A'	3093	3000
3	A'	3082	2989
4	A'	3023	2932
5	A'	3016	2925
6	A'	2381	2309
7	A'	1585	1537
8	A'	1574	1527
9	A'	1563	1515
10	A'	1489	1444
11	A'	1464	1420
12	A'	1280	1241
13	A'	1244	1206
14	A'	1094	1061
15	A'	959	930
16	A'	850	824
17	A'	810	785
18	A'	560	543
19	A'	396	384
20	A'	363	352
21	A'	303	294
22	A'	286	277
23	A"	3108	3014
24	A"	3103	3010
25	A"	3078	2985
26	A"	3013	2922
27	A"	1575	1528
28	A"	1561	1513
29	A"	1555	1508
30	A"	1466	1422
31	A"	1272	1234
32	A"	1085	1053
33	A"	1023	993
34	A"	949	920
35	A"	400	388
36	A"	303	294
37	A"	288	279
38	A"	263	255
39	A"	226	219

Atom	x (Å)	y (Å)	z (Å)
C1	0.379	-0.005	0.000
S2	-1.551	0.086	0.000
C3	0.858	1.468	0.000
C4	0.858	-0.736	1.275
C5	0.858	-0.736	-1.275
H6	-1.752	-1.282	0.000
H7	1.959	1.485	0.000
H8	0.495	1.993	-0.895
H9	0.495	1.993	0.895
H10	1.960	-0.755	1.293
H11	1.960	-0.755	-1.293
H12	0.493	-0.220	2.173
H13	0.491	-1.774	1.290
H14	0.493	-0.220	-2.173
H15	0.491	-1.774	-1.290

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9323	1.5488	1.5461	1.5461	2.4846	2.1716	2.1919	2.1919	2.1752	2.1752	2.1866	2.1921	2.1866	2.1921
S2	1.9323		2.7774	2.8469	2.8469	1.3826	3.7787	2.9361	2.9361	3.8345	3.8345	2.9984	3.0482	2.9984	3.0482
C3	1.5488	2.7774		2.5466	2.5466	3.7915	1.1011	1.0993	1.0993	2.7975	2.7975	2.7758	3.5082	2.7758	3.5082
C4	1.5461	2.8469	2.5466		2.5504	2.9557	2.7880	3.5056	2.7793	1.1021	2.7942	1.0984	1.1005	3.5058	2.7911
C5	1.5461	2.8469	2.5466	2.5504		2.9557	2.7880	2.7793	3.5056	2.7942	1.1021	3.5058	2.7911	1.0984	1.1005
H6	2.4846	1.3826	3.7915	2.9557	2.9557		4.6292	4.0708	4.0708	3.9656	3.9656	3.2995	2.6338	3.2995	2.6338
H7	2.1716	3.7787	1.1011	2.7880	2.7880	4.6292		1.7900	1.7900	2.5861	2.5861	3.1274	3.7998	3.1274	3.7998
H8	2.1919	2.9361	1.0993	3.5056	2.7793	4.0708	1.7900		1.7898	3.8055	3.1393	3.7826	4.3542	2.5553	3.7871
H9	2.1919	2.9361	1.0993	2.7793	3.5056	4.0708	1.7900	1.7898		3.1393	3.8055	2.5553	3.7871	3.7826	4.3542
H10	2.1752	3.8345	2.7975	1.1021	2.7942	3.9656	2.5861	3.8055	3.1393		2.5850	1.7930	1.7875	3.8013	3.1407
H11	2.1752	3.8345	2.7975	2.7942	1.1021	3.9656	2.5861	3.1393	3.8055	2.5850		3.8013	3.1407	1.7930	1.7875
H12	2.1866	2.9984	2.7758	1.0984	3.5058	3.2995	3.1274	3.7826	2.5553	1.7930	3.8013		1.7872	4.3460	3.7955
H13	2.1921	3.0482	3.5082	1.1005	2.7911	2.6338	3.7998	4.3542	3.7871	1.7875	3.1407	1.7872		3.7955	2.5797
H14	2.1866	2.9984	2.7758	3.5058	1.0984	3.2995	3.1274	2.5553	3.7826	3.8013	1.7930	4.3460	3.7955		1.7872
H15	2.1921	3.0482	3.5082	2.7911	1.1005	2.6338	3.7998	3.7871	4.3542	3.1407	1.7875	3.7955	2.5797	1.7872

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.669	C1	C3	H7	108.898
C1	C3	H8	110.586	C1	C3	H9	110.586
C1	C4	H10	109.303	C1	C4	H12	110.410
C1	C4	H13	110.717	C1	C5	H11	109.303
C1	C5	H14	110.410	C1	C5	H15	110.717
S2	C1	C3	105.322	S2	C1	C4	109.363
S2	C1	C5	109.363	C3	C1	C4	110.741
C3	C1	C5	110.741	C4	C1	C5	111.135
H7	C3	H8	108.873	H7	C3	H9	108.873
H8	C3	H9	108.988	H10	C4	H12	109.143
H10	C4	H13	108.491	H11	C5	H14	109.143
H11	C5	H15	108.491	H12	C4	H13	108.737
H14	C5	H15	108.737

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

using model chemistry: MP4/3-21G

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

using model chemistry: MP4/3-21G

States and conformations

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