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	hartrees
Energy at 0K	-554.780080
Energy at 298.15K	-554.790705
HF Energy	-554.780080
Nuclear repulsion energy	246.476781

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3008	17.20
2	A'	3043	2993	16.99
3	A'	3030	2980	37.48
4	A'	2964	2916	16.36
5	A'	2955	2907	31.12
6	A'	2557	2515	10.60
7	A'	1456	1432	14.45
8	A'	1441	1417	16.39
9	A'	1421	1398	1.21
10	A'	1369	1347	5.59
11	A'	1342	1320	32.23
12	A'	1239	1219	0.08
13	A'	1160	1141	46.04
14	A'	1021	1004	3.20
15	A'	929	913	0.47
16	A'	860	846	3.61
17	A'	832	818	2.46
18	A'	598	588	4.22
19	A'	376	370	1.23
20	A'	360	355	0.33
21	A'	296	291	0.11
22	A'	277	272	0.99
23	A"	3056	3007	13.44
24	A"	3051	3002	5.90
25	A"	3025	2976	0.15
26	A"	2951	2903	15.03
27	A"	1445	1421	12.56
28	A"	1417	1393	0.64
29	A"	1407	1384	0.13
30	A"	1341	1319	31.39
31	A"	1230	1210	1.53
32	A"	1015	999	0.92
33	A"	927	912	0.05
34	A"	919	904	0.78
35	A"	388	382	0.29
36	A"	299	294	2.63
37	A"	284	279	0.02
38	A"	243	239	4.07
39	A"	196	193	14.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.012	0.000
S2	-1.485	0.098	0.000
C3	0.822	1.423	0.000
C4	0.822	-0.724	1.243
C5	0.822	-0.724	-1.243
H6	-1.699	-1.249	0.000
H7	1.925	1.450	0.000
H8	0.469	1.963	-0.893
H9	0.469	1.963	0.893
H10	1.926	-0.750	1.270
H11	1.926	-0.750	-1.270
H12	0.463	-0.218	2.152
H13	0.463	-1.767	1.271
H14	0.463	-0.218	-2.152
H15	0.463	-1.767	-1.271

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8360	1.5112	1.5091	1.5091	2.3918	2.1503	2.1709	2.1709	2.1563	2.1563	2.1647	2.1699	2.1647	2.1699
S2	1.8360		2.6600	2.7465	2.7465	1.3646	3.6677	2.8444	2.8444	3.7375	3.7375	2.9198	2.9816	2.9198	2.9816
C3	1.5112	2.6600		2.4811	2.4811	3.6737	1.1031	1.1020	1.1020	2.7487	2.7487	2.7294	3.4522	2.7294	3.4522
C4	1.5091	2.7465	2.4811		2.4861	2.8594	2.7366	3.4511	2.7328	1.1049	2.7453	1.1007	1.1026	3.4512	2.7455
C5	1.5091	2.7465	2.4811	2.4861		2.8594	2.7366	2.7328	3.4511	2.7453	1.1049	3.4512	2.7455	1.1007	1.1026
H6	2.3918	1.3646	3.6737	2.8594	2.8594		4.5186	3.9769	3.9769	3.8737	3.8737	3.2204	2.5613	3.2204	2.5613
H7	2.1503	3.6677	1.1031	2.7366	2.7366	4.5186		1.7835	1.7835	2.5405	2.5405	3.0898	3.7548	3.0898	3.7548
H8	2.1709	2.8444	1.1020	3.4511	2.7328	3.9769	1.7835		1.7866	3.7638	3.1028	3.7452	4.3122	2.5175	3.7486
H9	2.1709	2.8444	1.1020	2.7328	3.4511	3.9769	1.7835	1.7866		3.1028	3.7638	2.5175	3.7486	3.7452	4.3122
H10	2.1563	3.7375	2.7487	1.1049	2.7453	3.8737	2.5405	3.7638	3.1028		2.5404	1.7893	1.7814	3.7596	3.1037
H11	2.1563	3.7375	2.7487	2.7453	1.1049	3.8737	2.5405	3.1028	3.7638	2.5404		3.7596	3.1037	1.7893	1.7814
H12	2.1647	2.9198	2.7294	1.1007	3.4512	3.2204	3.0898	3.7452	2.5175	1.7893	3.7596		1.7819	4.3037	3.7575
H13	2.1699	2.9816	3.4522	1.1026	2.7455	2.5613	3.7548	4.3122	3.7486	1.7814	3.1037	1.7819		3.7575	2.5428
H14	2.1647	2.9198	2.7294	3.4512	1.1007	3.2204	3.0898	2.5175	3.7452	3.7596	1.7893	4.3037	3.7575		1.7819
H15	2.1699	2.9816	3.4522	2.7455	1.1026	2.5613	3.7548	3.7486	4.3122	3.1037	1.7814	3.7575	2.5428	1.7819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.588	C1	C3	H7	109.694
C1	C3	H8	111.390	C1	C3	H9	111.390
C1	C4	H10	110.198	C1	C4	H12	111.118
C1	C4	H13	111.420	C1	C5	H11	110.198
C1	C5	H14	111.118	C1	C5	H15	111.420
S2	C1	C3	104.839	S2	C1	C4	109.997
S2	C1	C5	109.997	C3	C1	C4	110.465
C3	C1	C5	110.465	C4	C1	C5	110.913
H7	C3	H8	107.962	H7	C3	H9	107.962
H8	C3	H9	108.316	H10	C4	H12	108.433
H10	C4	H13	107.598	H11	C5	H14	108.433
H11	C5	H15	107.598	H12	C4	H13	107.945
H14	C5	H15	107.945

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

using model chemistry: LSDA/6-311G*

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	-0.360
2	S	-0.081
3	C	-0.692
4	C	-0.646
5	C	-0.646
6	H	0.159
7	H	0.247
8	H	0.263
9	H	0.263
10	H	0.238
11	H	0.238
12	H	0.267
13	H	0.242
14	H	0.267
15	H	0.242

	x	y	z	Total
	1.640	-0.875	0.000	1.858
CHELPG
AIM
ESP

	x	y	z
x	11.299	0.024	0.000
y	0.024	9.704	0.000
z	0.000	0.000	9.021

<r²>	162.998
(<r²>)^1/2	12.767

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

using model chemistry: LSDA/6-311G*

States and conformations

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