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	hartrees
Energy at 0K	-556.660674
Energy at 298.15K	-556.671382
HF Energy	-556.660674
Nuclear repulsion energy	246.215397

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3011	22.95
2	A'	3125	2996	24.51
3	A'	3115	2986	40.58
4	A'	3053	2926	23.69
5	A'	3044	2918	36.49
6	A'	2719	2606	4.08
7	A'	1508	1445	7.65
8	A'	1493	1431	10.41
9	A'	1481	1419	0.24
10	A'	1419	1360	1.21
11	A'	1392	1334	11.96
12	A'	1263	1211	0.41
13	A'	1197	1147	39.96
14	A'	1055	1011	1.57
15	A'	945	905	0.37
16	A'	881	845	2.71
17	A'	835	800	1.10
18	A'	593	568	4.39
19	A'	368	353	0.94
20	A'	350	336	0.17
21	A'	284	272	0.33
22	A'	268	257	0.50
23	A"	3140	3010	20.26
24	A"	3135	3005	8.24
25	A"	3112	2982	0.83
26	A"	3041	2915	18.78
27	A"	1496	1433	9.06
28	A"	1477	1416	0.14
29	A"	1468	1407	0.01
30	A"	1393	1335	13.47
31	A"	1251	1199	2.28
32	A"	1045	1002	0.26
33	A"	961	921	0.01
34	A"	939	900	0.10
35	A"	381	366	0.79
36	A"	303	290	6.93
37	A"	271	260	0.63
38	A"	258	247	4.61
39	A"	217	208	1.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.010	0.000
S2	-1.489	0.094	0.000
C3	0.826	1.434	0.000
C4	0.826	-0.728	1.250
C5	0.826	-0.728	-1.250
H6	-1.720	-1.227	0.000
H7	1.916	1.456	0.000
H8	0.475	1.964	-0.883
H9	0.475	1.964	0.883
H10	1.917	-0.756	1.269
H11	1.917	-0.756	-1.269
H12	0.477	-0.223	2.147
H13	0.464	-1.754	1.275
H14	0.477	-0.223	-2.147
H15	0.464	-1.754	-1.275

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8398	1.5211	1.5190	1.5190	2.3991	2.1465	2.1664	2.1664	2.1513	2.1513	2.1612	2.1637	2.1612	2.1637
S2	1.8398		2.6749	2.7567	2.7567	1.3413	3.6668	2.8521	2.8521	3.7326	3.7326	2.9284	2.9760	2.9284	2.9760
C3	1.5211	2.6749		2.4976	2.4976	3.6827	1.0895	1.0881	1.0881	2.7560	2.7560	2.7341	3.4529	2.7341	3.4529
C4	1.5190	2.7567	2.4976		2.5003	2.8797	2.7426	3.4529	2.7400	1.0911	2.7450	1.0870	1.0885	3.4521	2.7496
C5	1.5190	2.7567	2.4976	2.5003		2.8797	2.7426	2.7400	3.4529	2.7450	1.0911	3.4521	2.7496	1.0870	1.0885
H6	2.3991	1.3413	3.6827	2.8797	2.8797		4.5182	3.9725	3.9725	3.8800	3.8800	3.2317	2.5828	3.2317	2.5828
H7	2.1465	3.6668	1.0895	2.7426	2.7426	4.5182		1.7641	1.7641	2.5505	2.5505	3.0816	3.7472	3.0816	3.7472
H8	2.1664	2.8521	1.0881	3.4529	2.7400	3.9725	1.7641		1.7659	3.7562	3.1028	3.7366	4.2994	2.5259	3.7392
H9	2.1664	2.8521	1.0881	2.7400	3.4529	3.9725	1.7641	1.7659		3.1028	3.7562	2.5259	3.7392	3.7366	4.2994
H10	2.1513	3.7326	2.7560	1.0911	2.7450	3.8800	2.5505	3.7562	3.1028		2.5376	1.7686	1.7628	3.7448	3.0949
H11	2.1513	3.7326	2.7560	2.7450	1.0911	3.8800	2.5505	3.1028	3.7562	2.5376		3.7448	3.0949	1.7686	1.7628
H12	2.1612	2.9284	2.7341	1.0870	3.4521	3.2317	3.0816	3.7366	2.5259	1.7686	3.7448		1.7625	4.2937	3.7490
H13	2.1637	2.9760	3.4529	1.0885	2.7496	2.5828	3.7472	4.2994	3.7392	1.7628	3.0949	1.7625		3.7490	2.5500
H14	2.1612	2.9284	2.7341	3.4521	1.0870	3.2317	3.0816	2.5259	3.7366	3.7448	1.7686	4.2937	3.7490		1.7625
H15	2.1637	2.9760	3.4529	2.7496	1.0885	2.5828	3.7472	3.7392	4.2994	3.0949	1.7628	3.7490	2.5500	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.652	C1	C3	H7	109.505
C1	C3	H8	111.170	C1	C3	H9	111.170
C1	C4	H10	109.933	C1	C4	H12	110.974
C1	C4	H13	111.080	C1	C5	H11	109.933
C1	C5	H14	110.974	C1	C5	H15	111.080
S2	C1	C3	105.080	S2	C1	C4	109.948
S2	C1	C5	109.948	C3	C1	C4	110.475
C3	C1	C5	110.475	C4	C1	C5	110.769
H7	C3	H8	108.213	H7	C3	H9	108.213
H8	C3	H9	108.474	H10	C4	H12	108.584
H10	C4	H13	107.951	H11	C5	H14	108.584
H11	C5	H15	107.951	H12	C4	H13	108.225
H14	C5	H15	108.225

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

using model chemistry: B1B95/aug-cc-pVTZ

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	1.429
2	S	-0.594
3	C	-1.355
4	C	-1.313
5	C	-1.313
6	H	0.120
7	H	0.299
8	H	0.351
9	H	0.351
10	H	0.309
11	H	0.309
12	H	0.359
13	H	0.346
14	H	0.359
15	H	0.346

	x	y	z	Total
	1.581	-0.674	0.000	1.719
CHELPG
AIM
ESP

	x	y	z
x	11.807	0.087	0.000
y	0.087	10.385	0.000
z	0.000	0.000	10.378

<r²>	163.171
(<r²>)^1/2	12.774

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

using model chemistry: B1B95/aug-cc-pVTZ

States and conformations

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