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	hartrees
Energy at 0K	-555.707103
Energy at 298.15K	-555.717827
HF Energy	-554.847356
Nuclear repulsion energy	242.656286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3148	3076
2	A'	3135	3062
3	A'	3124	3051
4	A'	3054	2983
5	A'	3046	2976
6	A'	2701	2639
7	A'	1557	1522
8	A'	1544	1508
9	A'	1531	1496
10	A'	1471	1437
11	A'	1443	1410
12	A'	1298	1268
13	A'	1240	1211
14	A'	1085	1060
15	A'	971	948
16	A'	896	876
17	A'	854	834
18	A'	608	594
19	A'	403	393
20	A'	376	368
21	A'	311	304
22	A'	292	285
23	A"	3147	3074
24	A"	3142	3070
25	A"	3119	3047
26	A"	3043	2972
27	A"	1545	1510
28	A"	1528	1493
29	A"	1522	1487
30	A"	1443	1410
31	A"	1283	1254
32	A"	1073	1048
33	A"	989	966
34	A"	962	940
35	A"	410	400
36	A"	311	304
37	A"	293	287
38	A"	262	256
39	A"	210	205

Atom	x (Å)	y (Å)	z (Å)
C1	0.354	-0.007	0.000
S2	-1.515	0.089	0.000
C3	0.840	1.456	0.000
C4	0.840	-0.734	1.266
C5	0.840	-0.734	-1.266
H6	-1.728	-1.252	0.000
H7	1.946	1.476	0.000
H8	0.482	1.994	-0.897
H9	0.482	1.994	0.897
H10	1.948	-0.762	1.282
H11	1.948	-0.762	-1.282
H12	0.484	-0.220	2.176
H13	0.470	-1.776	1.291
H14	0.484	-0.220	-2.176
H15	0.470	-1.776	-1.291

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8714	1.5412	1.5392	1.5392	2.4261	2.1753	2.1960	2.1960	2.1803	2.1803	2.1908	2.1933	2.1908	2.1933
S2	1.8714		2.7226	2.7974	2.7974	1.3578	3.7284	2.9019	2.9019	3.7888	3.7888	2.9712	3.0137	2.9712	3.0137
C3	1.5412	2.7226		2.5302	2.5302	3.7318	1.1066	1.1052	1.1052	2.7912	2.7912	2.7700	3.5000	2.7700	3.5000
C4	1.5392	2.7974	2.5302		2.5328	2.9094	2.7772	3.5002	2.7762	1.1081	2.7793	1.1041	1.1057	3.4992	2.7861
C5	1.5392	2.7974	2.5302	2.5328		2.9094	2.7772	2.7762	3.5002	2.7793	1.1081	3.4992	2.7861	1.1041	1.1057
H6	2.4261	1.3578	3.7318	2.9094	2.9094		4.5760	4.0280	4.0280	3.9234	3.9234	3.2704	2.6021	3.2704	2.6021
H7	2.1753	3.7284	1.1066	2.7772	2.7772	4.5760		1.7933	1.7933	2.5791	2.5791	3.1225	3.7975	3.1225	3.7975
H8	2.1960	2.9019	1.1052	3.5002	2.7762	4.0280	1.7933		1.7940	3.8066	3.1447	3.7878	4.3588	2.5570	3.7904
H9	2.1960	2.9019	1.1052	2.7762	3.5002	4.0280	1.7933	1.7940		3.1447	3.8066	2.5570	3.7904	3.7878	4.3588
H10	2.1803	3.7888	2.7912	1.1081	2.7793	3.9234	2.5791	3.8066	3.1447		2.5649	1.7983	1.7923	3.7945	3.1360
H11	2.1803	3.7888	2.7912	2.7793	1.1081	3.9234	2.5791	3.1447	3.8066	2.5649		3.7945	3.1360	1.7983	1.7923
H12	2.1908	2.9712	2.7700	1.1041	3.4992	3.2704	3.1225	3.7878	2.5570	1.7983	3.7945		1.7904	4.3529	3.8005
H13	2.1933	3.0137	3.5000	1.1057	2.7861	2.6021	3.7975	4.3588	3.7904	1.7923	3.1360	1.7904		3.8005	2.5819
H14	2.1908	2.9712	2.7700	3.4992	1.1041	3.2704	3.1225	2.5570	3.7878	3.7945	1.7983	4.3529	3.8005		1.7904
H15	2.1933	3.0137	3.5000	2.7861	1.1057	2.6021	3.7975	3.7904	4.3588	3.1360	1.7923	3.8005	2.5819	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.108	C1	C3	H7	109.385
C1	C3	H8	111.091	C1	C3	H9	111.091
C1	C4	H10	109.814	C1	C4	H12	110.874
C1	C4	H13	110.982	C1	C5	H11	109.814
C1	C5	H14	110.874	C1	C5	H15	110.982
S2	C1	C3	105.438	S2	C1	C4	109.828
S2	C1	C5	109.828	C3	C1	C4	110.447
C3	C1	C5	110.447	C4	C1	C5	110.723
H7	C3	H8	108.343	H7	C3	H9	108.343
H8	C3	H9	108.506	H10	C4	H12	108.756
H10	C4	H13	108.110	H11	C5	H14	108.756
H11	C5	H15	108.110	H12	C4	H13	108.225
H14	C5	H15	108.225

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

using model chemistry: MP4/aug-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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All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

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