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	hartrees
Energy at 0K	-556.596512
Energy at 298.15K	-556.607303
HF Energy	-556.596512
Nuclear repulsion energy	244.352098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3008	25.91
2	A'	3143	2994	28.59
3	A'	3132	2984	48.06
4	A'	3062	2917	25.23
5	A'	3055	2910	41.09
6	A'	2772	2640	13.41
7	A'	1525	1453	11.45
8	A'	1506	1435	12.78
9	A'	1494	1423	0.28
10	A'	1441	1373	2.51
11	A'	1412	1345	14.81
12	A'	1270	1210	0.38
13	A'	1208	1151	44.18
14	A'	1067	1016	2.04
15	A'	952	906	0.73
16	A'	902	859	5.40
17	A'	841	801	1.97
18	A'	602	573	6.19
19	A'	403	384	1.53
20	A'	375	357	0.19
21	A'	297	283	1.06
22	A'	271	258	0.17
23	A"	3156	3006	24.60
24	A"	3150	3001	8.33
25	A"	3128	2979	0.36
26	A"	3052	2907	24.25
27	A"	1508	1437	11.48
28	A"	1489	1418	0.24
29	A"	1480	1409	0.01
30	A"	1413	1346	15.61
31	A"	1257	1198	2.89
32	A"	1052	1002	0.15
33	A"	975	929	0.00
34	A"	946	901	0.24
35	A"	410	390	0.55
36	A"	306	291	2.33
37	A"	273	260	0.43
38	A"	248	236	13.73
39	A"	195	186	4.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.009	0.000
S2	-1.503	0.094	0.000
C3	0.834	1.444	0.000
C4	0.834	-0.733	1.258
C5	0.834	-0.733	-1.258
H6	-1.728	-1.232	0.000
H7	1.929	1.458	0.000
H8	0.486	1.980	-0.888
H9	0.486	1.980	0.888
H10	1.931	-0.757	1.272
H11	1.931	-0.757	-1.272
H12	0.486	-0.227	2.163
H13	0.476	-1.768	1.285
H14	0.486	-0.227	-2.163
H15	0.476	-1.768	-1.285

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8504	1.5330	1.5321	1.5321	2.4072	2.1590	2.1831	2.1831	2.1659	2.1659	2.1786	2.1821	2.1786	2.1821
S2	1.8504		2.6986	2.7798	2.7798	1.3453	3.6930	2.8814	2.8814	3.7586	3.7586	2.9554	3.0049	2.9554	3.0049
C3	1.5330	2.6986		2.5148	2.5148	3.7051	1.0954	1.0944	1.0944	2.7683	2.7683	2.7558	3.4778	2.7558	3.4778
C4	1.5321	2.7798	2.5148		2.5167	2.8977	2.7540	3.4775	2.7607	1.0968	2.7579	1.0934	1.0950	3.4760	2.7689
C5	1.5321	2.7798	2.5148	2.5167		2.8977	2.7540	2.7607	3.4775	2.7579	1.0968	3.4760	2.7689	1.0934	1.0950
H6	2.4072	1.3453	3.7051	2.8977	2.8977		4.5402	4.0015	4.0015	3.9025	3.9025	3.2540	2.6065	3.2540	2.6065
H7	2.1590	3.6930	1.0954	2.7540	2.7540	4.5402		1.7735	1.7735	2.5539	2.5539	3.0990	3.7641	3.0990	3.7641
H8	2.1831	2.8814	1.0944	3.4775	2.7607	4.0015	1.7735		1.7768	3.7742	3.1184	3.7663	4.3325	2.5493	3.7689
H9	2.1831	2.8814	1.0944	2.7607	3.4775	4.0015	1.7735	1.7768		3.1184	3.7742	2.5493	3.7689	3.7663	4.3325
H10	2.1659	3.7586	2.7683	1.0968	2.7579	3.9025	2.5539	3.7742	3.1184		2.5443	1.7780	1.7718	3.7640	3.1109
H11	2.1659	3.7586	2.7683	2.7579	1.0968	3.9025	2.5539	3.1184	3.7742	2.5443		3.7640	3.1109	1.7780	1.7718
H12	2.1786	2.9554	2.7558	1.0934	3.4760	3.2540	3.0990	3.7663	2.5493	1.7780	3.7640		1.7729	4.3260	3.7763
H13	2.1821	3.0049	3.4778	1.0950	2.7689	2.6065	3.7641	4.3325	3.7689	1.7718	3.1109	1.7729		3.7763	2.5699
H14	2.1786	2.9554	2.7558	3.4760	1.0934	3.2540	3.0990	2.5493	3.7663	3.7640	1.7780	4.3260	3.7763		1.7729
H15	2.1821	3.0049	3.4778	2.7689	1.0950	2.6065	3.7641	3.7689	4.3325	3.1109	1.7718	3.7763	2.5699	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.467	C1	C3	H7	109.321
C1	C3	H8	111.279	C1	C3	H9	111.279
C1	C4	H10	109.842	C1	C4	H12	111.045
C1	C4	H13	111.230	C1	C5	H11	109.842
C1	C5	H14	111.045	C1	C5	H15	111.230
S2	C1	C3	105.418	S2	C1	C4	110.177
S2	C1	C5	110.177	C3	C1	C4	110.264
C3	C1	C5	110.264	C4	C1	C5	110.434
H7	C3	H8	108.165	H7	C3	H9	108.165
H8	C3	H9	108.529	H10	C4	H12	108.542
H10	C4	H13	107.869	H11	C5	H14	108.542
H11	C5	H15	107.869	H12	C4	H13	108.211
H14	C5	H15	108.211

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

using model chemistry: wB97X-D/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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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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Number	Element	Mulliken
1	C	0.023
2	S	-0.037
3	C	-0.482
4	C	-0.529
5	C	-0.529
6	H	0.054
7	H	0.165
8	H	0.174
9	H	0.174
10	H	0.158
11	H	0.158
12	H	0.176
13	H	0.159
14	H	0.176
15	H	0.159

	x	y	z	Total
	1.682	-0.844	0.000	1.882
CHELPG
AIM
ESP

	x	y	z
x	11.039	0.096	0.000
y	0.096	9.592	0.000
z	0.000	0.000	9.564

<r²>	165.528
(<r²>)^1/2	12.866

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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