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	hartrees
Energy at 0K	-556.410024
Energy at 298.15K	-556.420755
HF Energy	-556.410024
Nuclear repulsion energy	245.574219

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3012	21.88
2	A'	3116	2997	24.82
3	A'	3106	2987	36.03
4	A'	3044	2927	22.85
5	A'	3035	2919	33.69
6	A'	2704	2601	3.55
7	A'	1505	1448	8.06
8	A'	1491	1434	10.84
9	A'	1476	1420	0.28
10	A'	1421	1366	1.40
11	A'	1392	1339	13.24
12	A'	1262	1214	0.61
13	A'	1198	1152	41.94
14	A'	1057	1016	1.54
15	A'	947	911	0.49
16	A'	877	844	2.54
17	A'	836	804	1.13
18	A'	597	574	4.11
19	A'	386	371	0.79
20	A'	363	349	0.27
21	A'	292	281	0.35
22	A'	276	266	0.43
23	A"	3131	3011	20.24
24	A"	3125	3006	6.26
25	A"	3101	2983	0.64
26	A"	3031	2915	17.22
27	A"	1492	1435	9.46
28	A"	1472	1416	0.12
29	A"	1464	1408	0.00
30	A"	1392	1339	14.96
31	A"	1250	1202	2.60
32	A"	1048	1008	0.27
33	A"	963	926	0.01
34	A"	940	904	0.15
35	A"	395	380	0.32
36	A"	299	287	2.01
37	A"	275	265	0.09
38	A"	243	233	4.75
39	A"	199	191	8.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.011	0.000
S2	-1.494	0.096	0.000
C3	0.829	1.435	0.000
C4	0.829	-0.730	1.252
C5	0.829	-0.730	-1.252
H6	-1.733	-1.228	0.000
H7	1.921	1.458	0.000
H8	0.478	1.969	-0.885
H9	0.478	1.969	0.885
H10	1.923	-0.757	1.272
H11	1.923	-0.757	-1.272
H12	0.479	-0.225	2.153
H13	0.468	-1.760	1.279
H14	0.479	-0.225	-2.153
H15	0.468	-1.760	-1.279

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8457	1.5239	1.5218	1.5218	2.4119	2.1516	2.1725	2.1725	2.1564	2.1564	2.1673	2.1701	2.1673	2.1701
S2	1.8457		2.6810	2.7647	2.7647	1.3454	3.6764	2.8600	2.8600	3.7436	3.7436	2.9373	2.9882	2.9373	2.9882
C3	1.5239	2.6810		2.5017	2.5017	3.6957	1.0926	1.0913	1.0913	2.7606	2.7606	2.7412	3.4609	2.7412	3.4609
C4	1.5218	2.7647	2.5017		2.5047	2.8948	2.7478	3.4608	2.7465	1.0943	2.7512	1.0901	1.0916	3.4601	2.7562
C5	1.5218	2.7647	2.5017	2.5047		2.8948	2.7478	2.7465	3.4608	2.7512	1.0943	3.4601	2.7562	1.0901	1.0916
H6	2.4119	1.3454	3.6957	2.8948	2.8948		4.5354	3.9868	3.9868	3.8993	3.8993	3.2457	2.6010	3.2457	2.6010
H7	2.1516	3.6764	1.0926	2.7478	2.7478	4.5354		1.7682	1.7682	2.5542	2.5542	3.0898	3.7554	3.0898	3.7554
H8	2.1725	2.8600	1.0913	3.4608	2.7465	3.9868	1.7682		1.7702	3.7642	3.1090	3.7473	4.3115	2.5339	3.7499
H9	2.1725	2.8600	1.0913	2.7465	3.4608	3.9868	1.7682	1.7702		3.1090	3.7642	2.5339	3.7499	3.7473	4.3115
H10	2.1564	3.7436	2.7606	1.0943	2.7512	3.8993	2.5542	3.7642	3.1090		2.5438	1.7727	1.7667	3.7544	3.1027
H11	2.1564	3.7436	2.7606	2.7512	1.0943	3.8993	2.5542	3.1090	3.7642	2.5438		3.7544	3.1027	1.7727	1.7667
H12	2.1673	2.9373	2.7412	1.0901	3.4601	3.2457	3.0898	3.7473	2.5339	1.7727	3.7544		1.7667	4.3055	3.7592
H13	2.1701	2.9882	3.4609	1.0916	2.7562	2.6010	3.7554	4.3115	3.7499	1.7667	3.1027	1.7667		3.7592	2.5573
H14	2.1673	2.9373	2.7412	3.4601	1.0901	3.2457	3.0898	2.5339	3.7473	3.7544	1.7727	4.3055	3.7592		1.7667
H15	2.1701	2.9882	3.4609	2.7562	1.0916	2.6010	3.7554	3.7499	4.3115	3.1027	1.7667	3.7592	2.5573	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.949	C1	C3	H7	109.532
C1	C3	H8	111.274	C1	C3	H9	111.274
C1	C4	H10	109.957	C1	C4	H12	111.072
C1	C4	H13	111.209	C1	C5	H11	109.957
C1	C5	H14	111.072	C1	C5	H15	111.209
S2	C1	C3	105.033	S2	C1	C4	110.000
S2	C1	C5	110.000	C3	C1	C4	110.451
C3	C1	C5	110.451	C4	C1	C5	110.761
H7	C3	H8	108.127	H7	C3	H9	108.127
H8	C3	H9	108.398	H10	C4	H12	108.498
H10	C4	H13	107.850	H11	C5	H14	108.498
H11	C5	H15	107.850	H12	C4	H13	108.149
H14	C5	H15	108.149

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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	1.175
2	S	-0.508
3	C	-0.917
4	C	-0.898
5	C	-0.898
6	H	0.053
7	H	0.187
8	H	0.231
9	H	0.231
10	H	0.202
11	H	0.202
12	H	0.243
13	H	0.228
14	H	0.243
15	H	0.228

	x	y	z	Total
	1.601	-0.695	0.000	1.745
CHELPG
AIM
ESP

	x	y	z
x	11.897	0.087	0.000
y	0.087	10.457	0.000
z	0.000	0.000	10.463

<r²>	164.007
(<r²>)^1/2	12.807

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

States and conformations

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