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	hartrees
Energy at 0K	-556.329875
Energy at 298.15K	-556.340665
HF Energy	-556.329875
Nuclear repulsion energy	244.851065

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3018	22.40
2	A'	3146	3002	22.47
3	A'	3134	2991	40.92
4	A'	3064	2924	19.08
5	A'	3055	2915	31.62
6	A'	2724	2600	15.26
7	A'	1523	1453	7.54
8	A'	1509	1440	8.89
9	A'	1493	1425	0.59
10	A'	1437	1371	1.41
11	A'	1408	1344	12.46
12	A'	1274	1215	0.49
13	A'	1207	1152	45.93
14	A'	1065	1016	2.35
15	A'	953	909	0.83
16	A'	890	849	5.07
17	A'	844	805	1.41
18	A'	601	573	5.36
19	A'	391	374	1.11
20	A'	368	351	0.44
21	A'	299	285	0.24
22	A'	283	270	0.90
23	A"	3161	3016	21.22
24	A"	3156	3012	6.00
25	A"	3130	2987	0.61
26	A"	3051	2912	17.05
27	A"	1511	1442	7.43
28	A"	1489	1421	0.50
29	A"	1481	1414	0.01
30	A"	1409	1344	11.48
31	A"	1260	1203	4.05
32	A"	1054	1006	0.13
33	A"	968	924	0.02
34	A"	946	903	0.57
35	A"	399	381	0.55
36	A"	303	289	3.51
37	A"	285	272	0.01
38	A"	256	244	7.95
39	A"	213	203	10.76

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.010	0.000
S2	-1.499	0.094	0.000
C3	0.832	1.440	0.000
C4	0.832	-0.731	1.256
C5	0.832	-0.731	-1.256
H6	-1.730	-1.233	0.000
H7	1.927	1.461	0.000
H8	0.482	1.976	-0.888
H9	0.482	1.976	0.888
H10	1.928	-0.755	1.276
H11	1.928	-0.755	-1.276
H12	0.480	-0.226	2.159
H13	0.475	-1.766	1.282
H14	0.480	-0.226	-2.159
H15	0.475	-1.766	-1.282

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8510	1.5284	1.5265	1.5265	2.4114	2.1576	2.1791	2.1791	2.1628	2.1628	2.1741	2.1778	2.1741	2.1778
S2	1.8510		2.6917	2.7733	2.7733	1.3466	3.6890	2.8729	2.8729	3.7545	3.7545	2.9464	3.0003	2.9464	3.0003
C3	1.5284	2.6917		2.5082	2.5082	3.7019	1.0955	1.0941	1.0941	2.7657	2.7657	2.7503	3.4712	2.7503	3.4712
C4	1.5265	2.7733	2.5082		2.5118	2.8964	2.7537	3.4704	2.7541	1.0970	2.7592	1.0930	1.0948	3.4702	2.7640
C5	1.5265	2.7733	2.5082	2.5118		2.8964	2.7537	2.7541	3.4704	2.7592	1.0970	3.4702	2.7640	1.0930	1.0948
H6	2.4114	1.3466	3.7019	2.8964	2.8964		4.5418	3.9965	3.9965	3.9033	3.9033	3.2489	2.6057	3.2489	2.6057
H7	2.1576	3.6890	1.0955	2.7537	2.7537	4.5418		1.7723	1.7723	2.5573	2.5573	3.0994	3.7637	3.0994	3.7637
H8	2.1791	2.8729	1.0941	3.4704	2.7541	3.9965	1.7723		1.7751	3.7723	3.1146	3.7595	4.3252	2.5431	3.7624
H9	2.1791	2.8729	1.0941	2.7541	3.4704	3.9965	1.7723	1.7751		3.1146	3.7723	2.5431	3.7624	3.7595	4.3252
H10	2.1628	3.7545	2.7657	1.0970	2.7592	3.9033	2.5573	3.7723	3.1146		2.5519	1.7772	1.7700	3.7655	3.1108
H11	2.1628	3.7545	2.7657	2.7592	1.0970	3.9033	2.5573	3.1146	3.7723	2.5519		3.7655	3.1108	1.7772	1.7700
H12	2.1741	2.9464	2.7503	1.0930	3.4702	3.2489	3.0994	3.7595	2.5431	1.7772	3.7655		1.7717	4.3187	3.7701
H13	2.1778	3.0003	3.4712	1.0948	2.7640	2.6057	3.7637	4.3252	3.7624	1.7700	3.1108	1.7717		3.7701	2.5644
H14	2.1741	2.9464	2.7503	3.4702	1.0930	3.2489	3.0994	2.5431	3.7595	3.7655	1.7772	4.3187	3.7701		1.7717
H15	2.1778	3.0003	3.4712	2.7640	1.0948	2.6057	3.7637	3.7624	4.3252	3.1108	1.7700	3.7701	2.5644	1.7717

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.628	C1	C3	H7	109.526
C1	C3	H8	111.314	C1	C3	H9	111.314
C1	C4	H10	109.972	C1	C4	H12	111.106
C1	C4	H13	111.301	C1	C5	H11	109.972
C1	C5	H14	111.106	C1	C5	H15	111.301
S2	C1	C3	105.198	S2	C1	C4	110.020
S2	C1	C5	110.020	C3	C1	C4	110.377
C3	C1	C5	110.377	C4	C1	C5	110.713
H7	C3	H8	108.077	H7	C3	H9	108.077
H8	C3	H9	108.420	H10	C4	H12	108.482
H10	C4	H13	107.715	H11	C5	H14	108.482
H11	C5	H15	107.715	H12	C4	H13	108.151
H14	C5	H15	108.151

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	-0.178
2	S	-0.049
3	C	-0.371
4	C	-0.349
5	C	-0.349
6	H	0.066
7	H	0.135
8	H	0.145
9	H	0.145
10	H	0.128
11	H	0.128
12	H	0.146
13	H	0.127
14	H	0.146
15	H	0.127

	x	y	z	Total
	1.645	-0.854	0.000	1.854
CHELPG
AIM
ESP

<r²>	164.445
(<r²>)^1/2	12.824

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

using model chemistry: HSEh1PBE/6-31G**

States and conformations

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