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	hartrees
Energy at 0K	-556.697023
Energy at 298.15K	-556.707685
HF Energy	-556.697023
Nuclear repulsion energy	243.335170

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	3012	32.29
2	A'	3094	2993	38.80
3	A'	3085	2984	47.63
4	A'	3023	2924	32.80
5	A'	3013	2914	45.23
6	A'	2670	2583	8.17
7	A'	1506	1457	5.24
8	A'	1491	1442	8.27
9	A'	1479	1431	0.03
10	A'	1418	1372	0.27
11	A'	1388	1343	7.03
12	A'	1250	1209	0.72
13	A'	1180	1142	40.90
14	A'	1048	1014	1.19
15	A'	934	903	0.19
16	A'	861	833	2.29
17	A'	815	788	2.04
18	A'	573	554	6.51
19	A'	377	365	1.01
20	A'	353	341	0.34
21	A'	285	276	0.32
22	A'	270	261	0.59
23	A"	3112	3010	31.76
24	A"	3107	3005	8.77
25	A"	3080	2979	1.78
26	A"	3009	2910	22.16
27	A"	1493	1444	7.33
28	A"	1475	1427	0.04
29	A"	1467	1419	0.02
30	A"	1389	1344	7.86
31	A"	1239	1198	2.70
32	A"	1038	1004	0.15
33	A"	954	923	0.01
34	A"	927	897	0.01
35	A"	385	372	0.66
36	A"	293	284	4.29
37	A"	269	261	0.57
38	A"	254	245	7.41
39	A"	210	203	2.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.360	-0.009	0.000
S2	-1.510	0.093	0.000
C3	0.837	1.450	0.000
C4	0.837	-0.735	1.264
C5	0.837	-0.735	-1.264
H6	-1.741	-1.244	0.000
H7	1.937	1.475	0.000
H8	0.481	1.984	-0.892
H9	0.481	1.984	0.892
H10	1.938	-0.761	1.287
H11	1.938	-0.761	-1.287
H12	0.479	-0.225	2.168
H13	0.473	-1.772	1.286
H14	0.479	-0.225	-2.168
H15	0.473	-1.772	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8730	1.5356	1.5336	1.5336	2.4369	2.1656	2.1870	2.1870	2.1705	2.1705	2.1817	2.1845	2.1817	2.1845
S2	1.8730		2.7108	2.7913	2.7913	1.3568	3.7133	2.8865	2.8865	3.7783	3.7783	2.9594	3.0104	2.9594	3.0104
C3	1.5356	2.7108		2.5247	2.5247	3.7286	1.1002	1.0985	1.0985	2.7859	2.7859	2.7628	3.4883	2.7628	3.4883
C4	1.5336	2.7913	2.5247		2.5285	2.9157	2.7738	3.4882	2.7671	1.1019	2.7789	1.0973	1.0989	3.4880	2.7771
C5	1.5336	2.7913	2.5247	2.5285		2.9157	2.7738	2.7671	3.4882	2.7789	1.1019	3.4880	2.7771	1.0973	1.0989
H6	2.4369	1.3568	3.7286	2.9157	2.9157		4.5736	4.0184	4.0184	3.9273	3.9273	3.2661	2.6139	3.2661	2.6139
H7	2.1656	3.7133	1.1002	2.7738	2.7738	4.5736		1.7815	1.7815	2.5806	2.5806	3.1166	3.7869	3.1166	3.7869
H8	2.1870	2.8865	1.0985	3.4882	2.7671	4.0184	1.7815		1.7839	3.7957	3.1330	3.7735	4.3413	2.5506	3.7760
H9	2.1870	2.8865	1.0985	2.7671	3.4882	4.0184	1.7815	1.7839		3.1330	3.7957	2.5506	3.7760	3.7735	4.3413
H10	2.1705	3.7783	2.7859	1.1019	2.7789	3.9273	2.5806	3.7957	3.1330		2.5738	1.7864	1.7800	3.7881	3.1288
H11	2.1705	3.7783	2.7859	2.7789	1.1019	3.9273	2.5806	3.1330	3.7957	2.5738		3.7881	3.1288	1.7864	1.7800
H12	2.1817	2.9594	2.7628	1.0973	3.4880	3.2661	3.1166	3.7735	2.5506	1.7864	3.7881		1.7803	4.3354	3.7845
H13	2.1845	3.0104	3.4883	1.0989	2.7771	2.6139	3.7869	4.3413	3.7760	1.7800	3.1288	1.7803		3.7845	2.5724
H14	2.1817	2.9594	2.7628	3.4880	1.0973	3.2661	3.1166	2.5506	3.7735	3.7881	1.7864	4.3354	3.7845		1.7803
H15	2.1845	3.0104	3.4883	2.7771	1.0989	2.6139	3.7869	3.7760	4.3413	3.1288	1.7800	3.7845	2.5724	1.7803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.657	C1	C3	H7	109.377
C1	C3	H8	111.162	C1	C3	H9	111.162
C1	C4	H10	109.804	C1	C4	H12	110.957
C1	C4	H13	111.087	C1	C5	H11	109.804
C1	C5	H14	110.957	C1	C5	H15	111.087
S2	C1	C3	104.931	S2	C1	C4	109.644
S2	C1	C5	109.644	C3	C1	C4	110.693
C3	C1	C5	110.693	C4	C1	C5	111.056
H7	C3	H8	108.238	H7	C3	H9	108.238
H8	C3	H9	108.572	H10	C4	H12	108.638
H10	C4	H13	107.951	H11	C5	H14	108.638
H11	C5	H15	107.951	H12	C4	H13	108.315
H14	C5	H15	108.315

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

using model chemistry: TPSSh/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	-1.992
2	S	-0.042
3	C	0.919
4	C	1.025
5	C	1.025
6	H	0.122
7	H	-0.088
8	H	-0.131
9	H	-0.131
10	H	-0.068
11	H	-0.068
12	H	-0.104
13	H	-0.181
14	H	-0.104
15	H	-0.181

	x	y	z	Total
	1.651	-0.687	0.000	1.789
CHELPG
AIM
ESP

	x	y	z
x	12.211	0.084	0.000
y	0.084	10.631	0.000
z	0.000	0.000	10.626

<r²>	166.671
(<r²>)^1/2	12.910

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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