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	hartrees
Energy at 0K	-554.749344
Energy at 298.15K	-554.759880
HF Energy	-554.749344
Nuclear repulsion energy	245.792738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3072	3037	13.88
2	A'	3055	3020	14.63
3	A'	3043	3009	30.67
4	A'	2968	2934	16.50
5	A'	2959	2926	28.75
6	A'	2605	2576	3.00
7	A'	1414	1398	9.68
8	A'	1399	1383	10.97
9	A'	1381	1365	0.39
10	A'	1334	1319	5.42
11	A'	1313	1298	27.51
12	A'	1227	1213	0.35
13	A'	1138	1126	40.48
14	A'	1002	990	1.82
15	A'	916	905	0.28
16	A'	848	839	0.93
17	A'	820	811	2.14
18	A'	593	586	3.72
19	A'	377	373	0.90
20	A'	358	354	0.29
21	A'	288	285	0.32
22	A'	271	268	0.56
23	A"	3070	3035	10.44
24	A"	3065	3030	5.60
25	A"	3040	3005	0.16
26	A"	2955	2922	14.11
27	A"	1403	1387	8.81
28	A"	1376	1360	0.24
29	A"	1365	1349	0.00
30	A"	1312	1297	31.31
31	A"	1219	1206	0.40
32	A"	999	988	0.77
33	A"	909	898	0.06
34	A"	905	895	0.28
35	A"	386	382	0.36
36	A"	294	290	1.80
37	A"	272	269	0.06
38	A"	226	223	3.66
39	A"	185	183	9.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.353	-0.011	0.000
S2	-1.489	0.098	0.000
C3	0.824	1.427	0.000
C4	0.824	-0.726	1.245
C5	0.824	-0.726	-1.245
H6	-1.713	-1.252	0.000
H7	1.932	1.452	0.000
H8	0.467	1.967	-0.898
H9	0.467	1.967	0.898
H10	1.934	-0.753	1.268
H11	1.934	-0.753	-1.268
H12	0.464	-0.215	2.157
H13	0.459	-1.771	1.268
H14	0.464	-0.215	-2.157
H15	0.459	-1.771	-1.268

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8447	1.5137	1.5115	1.5115	2.4100	2.1532	2.1750	2.1750	2.1587	2.1587	2.1692	2.1719	2.1692	2.1719
S2	1.8447		2.6684	2.7533	2.7533	1.3681	3.6798	2.8507	2.8507	3.7481	3.7481	2.9261	2.9821	2.9261	2.9821
C3	1.5137	2.6684		2.4876	2.4876	3.6905	1.1082	1.1070	1.1070	2.7556	2.7556	2.7348	3.4600	2.7348	3.4600
C4	1.5115	2.7533	2.4876		2.4902	2.8752	2.7428	3.4602	2.7384	1.1100	2.7476	1.1057	1.1073	3.4589	2.7459
C5	1.5115	2.7533	2.4876	2.4902		2.8752	2.7428	2.7384	3.4602	2.7476	1.1100	3.4589	2.7459	1.1057	1.1073
H6	2.4100	1.3681	3.6905	2.8752	2.8752		4.5391	3.9901	3.9901	3.8936	3.8936	3.2352	2.5680	3.2352	2.5680
H7	2.1532	3.6798	1.1082	2.7428	2.7428	4.5391		1.7940	1.7940	2.5439	2.5439	3.0964	3.7641	3.0964	3.7641
H8	2.1750	2.8507	1.1070	3.4602	2.7384	3.9901	1.7940		1.7968	3.7738	3.1118	3.7540	4.3201	2.5184	3.7559
H9	2.1750	2.8507	1.1070	2.7384	3.4602	3.9901	1.7940	1.7968		3.1118	3.7738	2.5184	3.7559	3.7540	4.3201
H10	2.1587	3.7481	2.7556	1.1100	2.7476	3.8936	2.5439	3.7738	3.1118		2.5369	1.7999	1.7924	3.7660	3.1056
H11	2.1587	3.7481	2.7556	2.7476	1.1100	3.8936	2.5439	3.1118	3.7738	2.5369		3.7660	3.1056	1.7999	1.7924
H12	2.1692	2.9261	2.7348	1.1057	3.4589	3.2352	3.0964	3.7540	2.5184	1.7999	3.7660		1.7923	4.3135	3.7615
H13	2.1719	2.9821	3.4600	1.1073	2.7459	2.5680	3.7641	4.3201	3.7559	1.7924	3.1056	1.7923		3.7615	2.5354
H14	2.1692	2.9261	2.7348	3.4589	1.1057	3.2352	3.0964	2.5184	3.7540	3.7660	1.7999	4.3135	3.7615		1.7923
H15	2.1719	2.9821	3.4600	2.7459	1.1073	2.5680	3.7641	3.7559	4.3201	3.1056	1.7924	3.7615	2.5354	1.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.067	C1	C3	H7	109.443
C1	C3	H8	111.234	C1	C3	H9	111.234
C1	C4	H10	109.922	C1	C4	H12	111.008
C1	C4	H13	111.122	C1	C5	H11	109.922
C1	C5	H14	111.008	C1	C5	H15	111.122
S2	C1	C3	104.791	S2	C1	C4	109.845
S2	C1	C5	109.845	C3	C1	C4	110.632
C3	C1	C5	110.632	C4	C1	C5	110.925
H7	C3	H8	108.164	H7	C3	H9	108.164
H8	C3	H9	108.502	H10	C4	H12	108.650
H10	C4	H13	107.874	H11	C5	H14	108.650
H11	C5	H15	107.874	H12	C4	H13	108.168
H14	C5	H15	108.168

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

using model chemistry: LSDA/aug-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	-2.176
2	S	0.148
3	C	1.129
4	C	1.258
5	C	1.258
6	H	0.027
7	H	-0.151
8	H	-0.198
9	H	-0.198
10	H	-0.128
11	H	-0.128
12	H	-0.169
13	H	-0.253
14	H	-0.169
15	H	-0.253

	x	y	z	Total
	1.582	-0.703	0.000	1.731
CHELPG
AIM
ESP

	x	y	z
x	12.537	0.102	0.000
y	0.102	11.068	0.000
z	0.000	0.000	11.047

<r²>	163.650
(<r²>)^1/2	12.793

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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