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	hartrees
Energy at 0K	-556.682302
Energy at 298.15K	-556.692996
HF Energy	-556.682302
Nuclear repulsion energy	242.994503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	3028	26.67
2	A'	3100	3008	35.07
3	A'	3091	3000	34.85
4	A'	3032	2943	29.93
5	A'	3022	2933	36.25
6	A'	2658	2579	6.08
7	A'	1493	1449	6.38
8	A'	1477	1434	9.24
9	A'	1464	1421	0.05
10	A'	1415	1373	0.89
11	A'	1384	1343	10.78
12	A'	1249	1212	1.03
13	A'	1181	1146	44.45
14	A'	1048	1017	1.10
15	A'	936	908	0.34
16	A'	861	835	2.28
17	A'	816	792	2.22
18	A'	576	559	6.48
19	A'	398	386	0.81
20	A'	367	356	0.53
21	A'	295	287	0.43
22	A'	279	271	0.41
23	A"	3119	3026	26.53
24	A"	3112	3020	5.97
25	A"	3086	2995	1.35
26	A"	3018	2928	17.81
27	A"	1479	1436	8.04
28	A"	1460	1417	0.06
29	A"	1452	1409	0.00
30	A"	1385	1344	11.77
31	A"	1237	1200	3.17
32	A"	1039	1008	0.14
33	A"	960	931	0.01
34	A"	930	902	0.05
35	A"	403	392	0.25
36	A"	299	290	1.06
37	A"	274	266	0.12
38	A"	233	226	4.58
39	A"	188	182	8.77

Atom	x (Å)	y (Å)	z (Å)
C1	0.361	-0.009	0.000
S2	-1.516	0.093	0.000
C3	0.840	1.450	0.000
C4	0.840	-0.735	1.263
C5	0.840	-0.735	-1.263
H6	-1.754	-1.244	0.000
H7	1.940	1.475	0.000
H8	0.487	1.987	-0.891
H9	0.487	1.987	0.891
H10	1.941	-0.761	1.285
H11	1.941	-0.761	-1.285
H12	0.487	-0.227	2.169
H13	0.479	-1.772	1.288
H14	0.487	-0.227	-2.169
H15	0.479	-1.772	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8800	1.5356	1.5335	1.5335	2.4489	2.1669	2.1889	2.1889	2.1712	2.1712	2.1838	2.1864	2.1838	2.1864
S2	1.8800		2.7194	2.7990	2.7990	1.3574	3.7223	2.8974	2.8974	3.7862	3.7862	2.9702	3.0195	2.9702	3.0195
C3	1.5356	2.7194		2.5234	2.5234	3.7397	1.0998	1.0981	1.0981	2.7842	2.7842	2.7646	3.4883	2.7646	3.4883
C4	1.5335	2.7990	2.5234		2.5259	2.9300	2.7726	3.4882	2.7691	1.1014	2.7756	1.0969	1.0984	3.4873	2.7774
C5	1.5335	2.7990	2.5234	2.5259		2.9300	2.7726	2.7691	3.4882	2.7756	1.1014	3.4873	2.7774	1.0969	1.0984
H6	2.4489	1.3574	3.7397	2.9300	2.9300		4.5865	4.0313	4.0313	3.9419	3.9419	3.2803	2.6314	3.2803	2.6314
H7	2.1669	3.7223	1.0998	2.7726	2.7726	4.5865		1.7787	1.7787	2.5792	2.5792	3.1168	3.7862	3.1168	3.7862
H8	2.1889	2.8974	1.0981	3.4882	2.7691	4.0313	1.7787		1.7814	3.7943	3.1335	3.7768	4.3441	2.5566	3.7791
H9	2.1889	2.8974	1.0981	2.7691	3.4882	4.0313	1.7787	1.7814		3.1335	3.7943	2.5566	3.7791	3.7768	4.3441
H10	2.1712	3.7862	2.7842	1.1014	2.7756	3.9419	2.5792	3.7943	3.1335		2.5697	1.7835	1.7774	3.7854	3.1273
H11	2.1712	3.7862	2.7842	2.7756	1.1014	3.9419	2.5792	3.1335	3.7943	2.5697		3.7854	3.1273	1.7835	1.7774
H12	2.1838	2.9702	2.7646	1.0969	3.4873	3.2803	3.1168	3.7768	2.5566	1.7835	3.7854		1.7778	4.3382	3.7865
H13	2.1864	3.0195	3.4883	1.0984	2.7774	2.6314	3.7862	4.3441	3.7791	1.7774	3.1273	1.7778		3.7865	2.5763
H14	2.1838	2.9702	2.7646	3.4873	1.0969	3.2803	3.1168	2.5566	3.7768	3.7854	1.7835	4.3382	3.7865		1.7778
H15	2.1864	3.0195	3.4883	2.7774	1.0984	2.6314	3.7862	3.7791	4.3441	3.1273	1.7774	3.7865	2.5763	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.979	C1	C3	H7	109.514
C1	C3	H8	111.344	C1	C3	H9	111.344
C1	C4	H10	109.896	C1	C4	H12	111.149
C1	C4	H13	111.272	C1	C5	H11	109.896
C1	C5	H14	111.149	C1	C5	H15	111.272
S2	C1	C3	105.090	S2	C1	C4	109.747
S2	C1	C5	109.747	C3	C1	C4	110.608
C3	C1	C5	110.608	C4	C1	C5	110.883
H7	C3	H8	108.056	H7	C3	H9	108.056
H8	C3	H9	108.412	H10	C4	H12	108.454
H10	C4	H13	107.803	H11	C5	H14	108.454
H11	C5	H15	107.803	H12	C4	H13	108.158
H14	C5	H15	108.158

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

using model chemistry: B3LYP/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	-1.921
2	S	0.082
3	C	1.329
4	C	1.437
5	C	1.437
6	H	-0.001
7	H	-0.239
8	H	-0.278
9	H	-0.278
10	H	-0.212
11	H	-0.212
12	H	-0.250
13	H	-0.323
14	H	-0.250
15	H	-0.323

	x	y	z	Total
	1.633	-0.685	0.000	1.771
CHELPG
AIM
ESP

	x	y	z
x	12.268	0.091	0.000
y	0.091	10.660	0.000
z	0.000	0.000	10.634

<r²>	167.463
(<r²>)^1/2	12.941

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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