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	hartrees
Energy at 0K	-554.714547
Energy at 298.15K	-554.725135
HF Energy	-554.714547
Nuclear repulsion energy	246.027124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3083	3025	14.41
2	A'	3067	3010	13.51
3	A'	3053	2996	33.63
4	A'	2985	2929	13.52
5	A'	2975	2919	26.94
6	A'	2611	2562	19.32
7	A'	1469	1441	11.84
8	A'	1455	1428	11.65
9	A'	1437	1410	1.11
10	A'	1381	1356	4.44
11	A'	1356	1331	25.15
12	A'	1250	1226	0.05
13	A'	1167	1145	44.40
14	A'	1026	1007	2.67
15	A'	932	914	0.62
16	A'	861	845	3.30
17	A'	834	819	2.21
18	A'	595	584	4.40
19	A'	373	366	1.21
20	A'	357	350	0.42
21	A'	292	286	0.15
22	A'	273	268	1.05
23	A"	3082	3024	10.58
24	A"	3077	3019	6.20
25	A"	3049	2992	0.20
26	A"	2971	2915	12.73
27	A"	1459	1432	9.53
28	A"	1433	1406	0.79
29	A"	1424	1397	0.01
30	A"	1356	1330	24.27
31	A"	1240	1217	2.30
32	A"	1021	1002	0.52
33	A"	931	914	0.09
34	A"	923	906	0.99
35	A"	384	377	0.75
36	A"	298	292	4.83
37	A"	281	275	0.07
38	A"	247	242	5.48
39	A"	204	200	12.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.012	0.000
S2	-1.487	0.099	0.000
C3	0.824	1.427	0.000
C4	0.824	-0.727	1.245
C5	0.824	-0.727	-1.245
H6	-1.707	-1.246	0.000
H7	1.929	1.450	0.000
H8	0.470	1.966	-0.896
H9	0.470	1.966	0.896
H10	1.930	-0.752	1.268
H11	1.930	-0.752	-1.268
H12	0.466	-0.218	2.156
H13	0.464	-1.771	1.270
H14	0.466	-0.218	-2.156
H15	0.464	-1.771	-1.270

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8386	1.5148	1.5127	1.5127	2.3975	2.1526	2.1746	2.1746	2.1586	2.1586	2.1692	2.1729	2.1692	2.1729
S2	1.8386		2.6653	2.7517	2.7517	1.3628	3.6734	2.8497	2.8497	3.7430	3.7430	2.9262	2.9857	2.9262	2.9857
C3	1.5148	2.6653		2.4874	2.4874	3.6810	1.1052	1.1040	1.1040	2.7529	2.7529	2.7354	3.4592	2.7354	3.4592
C4	1.5127	2.7517	2.4874		2.4908	2.8681	2.7400	3.4584	2.7383	1.1069	2.7465	1.1028	1.1048	3.4579	2.7474
C5	1.5127	2.7517	2.4874	2.4908		2.8681	2.7400	2.7383	3.4584	2.7465	1.1069	3.4579	2.7474	1.1028	1.1048
H6	2.3975	1.3628	3.6810	2.8681	2.8681		4.5263	3.9828	3.9828	3.8836	3.8836	3.2290	2.5693	3.2290	2.5693
H7	2.1526	3.6734	1.1052	2.7400	2.7400	4.5263		1.7881	1.7881	2.5408	2.5408	3.0937	3.7590	3.0937	3.7590
H8	2.1746	2.8497	1.1040	3.4584	2.7383	3.9828	1.7881		1.7917	3.7688	3.1079	3.7531	4.3193	2.5218	3.7556
H9	2.1746	2.8497	1.1040	2.7383	3.4584	3.9828	1.7881	1.7917		3.1079	3.7688	2.5218	3.7556	3.7531	4.3193
H10	2.1586	3.7430	2.7529	1.1069	2.7465	3.8836	2.5408	3.7688	3.1079		2.5367	1.7938	1.7855	3.7625	3.1036
H11	2.1586	3.7430	2.7529	2.7465	1.1069	3.8836	2.5408	3.1079	3.7688	2.5367		3.7625	3.1036	1.7938	1.7855
H12	2.1692	2.9262	2.7354	1.1028	3.4579	3.2290	3.0937	3.7531	2.5218	1.7938	3.7625		1.7876	4.3122	3.7617
H13	2.1729	2.9857	3.4592	1.1048	2.7474	2.5693	3.7590	4.3193	3.7556	1.7855	3.1036	1.7876		3.7617	2.5404
H14	2.1692	2.9262	2.7354	3.4579	1.1028	3.2290	3.0937	2.5218	3.7531	3.7625	1.7938	4.3122	3.7617		1.7876
H15	2.1729	2.9857	3.4592	2.7474	1.1048	2.5693	3.7590	3.7556	4.3193	3.1036	1.7855	3.7617	2.5404	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.848	C1	C3	H7	109.497
C1	C3	H8	111.309	C1	C3	H9	111.309
C1	C4	H10	110.010	C1	C4	H12	111.096
C1	C4	H13	111.272	C1	C5	H11	110.010
C1	C5	H14	111.096	C1	C5	H15	111.272
S2	C1	C3	104.864	S2	C1	C4	110.011
S2	C1	C5	110.011	C3	C1	C4	110.485
C3	C1	C5	110.485	C4	C1	C5	110.828
H7	C3	H8	108.071	H7	C3	H9	108.071
H8	C3	H9	108.473	H10	C4	H12	108.542
H10	C4	H13	107.662	H11	C5	H14	108.542
H11	C5	H15	107.662	H12	C4	H13	108.145
H14	C5	H15	108.145

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

using model chemistry: LSDA/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	-0.078
2	S	-0.103
3	C	-0.533
4	C	-0.508
5	C	-0.508
6	H	0.109
7	H	0.178
8	H	0.190
9	H	0.190
10	H	0.171
11	H	0.171
12	H	0.191
13	H	0.170
14	H	0.191
15	H	0.170

	x	y	z	Total
	1.620	-0.876	0.000	1.842
CHELPG
AIM
ESP

	x	y	z
x	10.146	0.111	0.000
y	0.111	8.750	0.000
z	0.000	0.000	8.074

<r²>	162.788
(<r²>)^1/2	12.759

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

using model chemistry: LSDA/6-31G*

States and conformations

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