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	hartrees
Energy at 0K	-555.576798
Energy at 298.15K	-555.587787
HF Energy	-554.823621
Nuclear repulsion energy	245.992602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3022	22.62
2	A'	3221	3009	23.18
3	A'	3211	3000	37.67
4	A'	3124	2919	15.29
5	A'	3118	2913	26.15
6	A'	2821	2636	13.30
7	A'	1574	1470	6.84
8	A'	1560	1457	8.22
9	A'	1546	1445	0.26
10	A'	1481	1384	0.71
11	A'	1451	1356	7.98
12	A'	1310	1224	0.09
13	A'	1252	1170	32.52
14	A'	1098	1026	2.34
15	A'	984	919	0.63
16	A'	917	857	5.80
17	A'	871	814	0.98
18	A'	624	583	3.26
19	A'	404	378	1.23
20	A'	380	355	0.10
21	A'	318	297	0.10
22	A'	297	277	1.03
23	A"	3233	3021	20.47
24	A"	3228	3017	4.66
25	A"	3206	2996	0.40
26	A"	3115	2910	15.29
27	A"	1561	1459	6.71
28	A"	1543	1441	0.34
29	A"	1536	1435	0.01
30	A"	1452	1356	7.12
31	A"	1296	1211	2.20
32	A"	1085	1014	0.08
33	A"	998	932	0.02
34	A"	976	912	0.38
35	A"	411	384	0.76
36	A"	318	297	2.50
37	A"	299	280	0.28
38	A"	266	248	4.65
39	A"	210	196	13.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.007	0.000
S2	-1.493	0.088	0.000
C3	0.829	1.439	0.000
C4	0.829	-0.726	1.251
C5	0.829	-0.726	-1.251
H6	-1.699	-1.229	0.000
H7	1.918	1.453	0.000
H8	0.480	1.970	-0.884
H9	0.480	1.970	0.884
H10	1.919	-0.747	1.264
H11	1.919	-0.747	-1.264
H12	0.480	-0.223	2.149
H13	0.472	-1.755	1.275
H14	0.480	-0.223	-2.149
H15	0.472	-1.755	-1.275

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8360	1.5256	1.5237	1.5237	2.3777	2.1495	2.1694	2.1694	2.1533	2.1533	2.1648	2.1682	2.1648	2.1682
S2	1.8360		2.6862	2.7602	2.7602	1.3325	3.6744	2.8660	2.8660	3.7333	3.7333	2.9338	2.9808	2.9338	2.9808
C3	1.5256	2.6862		2.5007	2.5007	3.6749	1.0897	1.0886	1.0886	2.7502	2.7502	2.7392	3.4577	2.7392	3.4577
C4	1.5237	2.7602	2.5007		2.5021	2.8648	2.7393	3.4568	2.7433	1.0909	2.7410	1.0876	1.0893	3.4553	2.7506
C5	1.5237	2.7602	2.5007	2.5021		2.8648	2.7393	2.7433	3.4568	2.7410	1.0909	3.4553	2.7506	1.0876	1.0893
H6	2.3777	1.3325	3.6749	2.8648	2.8648		4.5031	3.9695	3.9695	3.8628	3.8628	3.2215	2.5724	3.2215	2.5724
H7	2.1495	3.6744	1.0897	2.7393	2.7393	4.5031		1.7657	1.7657	2.5372	2.5372	3.0821	3.7433	3.0821	3.7433
H8	2.1694	2.8660	1.0886	3.4568	2.7433	3.9695	1.7657		1.7679	3.7502	3.0978	3.7428	4.3055	2.5315	3.7456
H9	2.1694	2.8660	1.0886	2.7433	3.4568	3.9695	1.7657	1.7679		3.0978	3.7502	2.5315	3.7456	3.7428	4.3055
H10	2.1533	3.7333	2.7502	1.0909	2.7410	3.8628	2.5372	3.7502	3.0978		2.5270	1.7700	1.7640	3.7412	3.0911
H11	2.1533	3.7333	2.7502	2.7410	1.0909	3.8628	2.5372	3.0978	3.7502	2.5270		3.7412	3.0911	1.7700	1.7640
H12	2.1648	2.9338	2.7392	1.0876	3.4553	3.2215	3.0821	3.7428	2.5315	1.7700	3.7412		1.7647	4.2990	3.7517
H13	2.1682	2.9808	3.4577	1.0893	2.7506	2.5724	3.7433	4.3055	3.7456	1.7640	3.0911	1.7647		3.7517	2.5497
H14	2.1648	2.9338	2.7392	3.4553	1.0876	3.2215	3.0821	2.5315	3.7428	3.7412	1.7700	4.2990	3.7517		1.7647
H15	2.1682	2.9808	3.4577	2.7506	1.0893	2.5724	3.7433	3.7456	4.3055	3.0911	1.7640	3.7517	2.5497	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.949	C1	C3	H7	109.417
C1	C3	H8	111.066	C1	C3	H9	111.066
C1	C4	H10	109.785	C1	C4	H12	110.891
C1	C4	H13	111.064	C1	C5	H11	109.785
C1	C5	H14	110.891	C1	C5	H15	111.064
S2	C1	C3	105.709	S2	C1	C4	110.134
S2	C1	C5	110.134	C3	C1	C4	110.191
C3	C1	C5	110.191	C4	C1	C5	110.385
H7	C3	H8	108.312	H7	C3	H9	108.312
H8	C3	H9	108.585	H10	C4	H12	108.678
H10	C4	H13	108.015	H11	C5	H14	108.678
H11	C5	H15	108.015	H12	C4	H13	108.323
H14	C5	H15	108.323

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

using model chemistry: MP2=FULL/6-31G**

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: MP2=FULL/6-31G**

States and conformations

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