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	hartrees
Energy at 0K	-554.818397
Energy at 298.15K	-554.828921
HF Energy	-554.818397
Nuclear repulsion energy	247.033576

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3022	13.00
2	A'	3040	3007	12.74
3	A'	3028	2995	30.13
4	A'	2960	2928	14.88
5	A'	2951	2919	27.90
6	A'	2611	2583	3.28
7	A'	1429	1414	10.73
8	A'	1415	1400	12.29
9	A'	1398	1383	0.76
10	A'	1348	1333	4.88
11	A'	1323	1309	26.74
12	A'	1232	1218	0.23
13	A'	1151	1138	37.73
14	A'	1010	999	2.06
15	A'	920	910	0.33
16	A'	851	842	1.75
17	A'	824	815	1.77
18	A'	594	587	2.95
19	A'	368	364	0.88
20	A'	352	349	0.24
21	A'	283	280	0.35
22	A'	266	263	0.50
23	A"	3054	3021	9.81
24	A"	3049	3016	5.54
25	A"	3025	2992	0.16
26	A"	2947	2915	13.65
27	A"	1418	1403	10.07
28	A"	1393	1378	0.33
29	A"	1384	1369	0.00
30	A"	1323	1308	29.14
31	A"	1222	1209	1.33
32	A"	1007	996	0.62
33	A"	917	907	0.04
34	A"	911	902	0.38
35	A"	381	376	0.47
36	A"	293	289	2.73
37	A"	268	266	0.01
38	A"	232	230	3.21
39	A"	187	185	9.84

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	-0.012	0.000
S2	-1.480	0.099	0.000
C3	0.820	1.421	0.000
C4	0.820	-0.725	1.241
C5	0.820	-0.725	-1.241
H6	-1.705	-1.239	0.000
H7	1.921	1.444	0.000
H8	0.465	1.957	-0.893
H9	0.465	1.957	0.893
H10	1.923	-0.751	1.263
H11	1.923	-0.751	-1.263
H12	0.463	-0.217	2.147
H13	0.458	-1.763	1.264
H14	0.463	-0.217	-2.147
H15	0.458	-1.763	-1.264

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8310	1.5091	1.5067	1.5067	2.3911	2.1443	2.1650	2.1650	2.1499	2.1499	2.1594	2.1623	2.1594	2.1623
S2	1.8310		2.6531	2.7406	2.7406	1.3574	3.6577	2.8340	2.8340	3.7280	3.7280	2.9127	2.9702	2.9127	2.9702
C3	1.5091	2.6531		2.4783	2.4783	3.6678	1.1011	1.0999	1.0999	2.7432	2.7432	2.7233	3.4448	2.7233	3.4448
C4	1.5067	2.7406	2.4783		2.4811	2.8602	2.7303	3.4446	2.7270	1.1029	2.7355	1.0986	1.1003	3.4437	2.7356
C5	1.5067	2.7406	2.4783	2.4811		2.8602	2.7303	2.7270	3.4446	2.7355	1.1029	3.4437	2.7356	1.0986	1.1003
H6	2.3911	1.3574	3.6678	2.8602	2.8602		4.5110	3.9649	3.9649	3.8722	3.8722	3.2177	2.5591	3.2177	2.5591
H7	2.1443	3.6577	1.1011	2.7303	2.7303	4.5110		1.7829	1.7829	2.5322	2.5322	3.0810	3.7452	3.0810	3.7452
H8	2.1650	2.8340	1.0999	3.4446	2.7270	3.9649	1.7829		1.7850	3.7549	3.0969	3.7362	4.2998	2.5091	3.7383
H9	2.1650	2.8340	1.0999	2.7270	3.4446	3.9649	1.7829	1.7850		3.0969	3.7549	2.5091	3.7383	3.7362	4.2998
H10	2.1499	3.7280	2.7432	1.1029	2.7355	3.8722	2.5322	3.7549	3.0969		2.5258	1.7882	1.7810	3.7472	3.0916
H11	2.1499	3.7280	2.7432	2.7355	1.1029	3.8722	2.5322	3.0969	3.7549	2.5258		3.7472	3.0916	1.7882	1.7810
H12	2.1594	2.9127	2.7233	1.0986	3.4437	3.2177	3.0810	3.7362	2.5091	1.7882	3.7472		1.7807	4.2932	3.7450
H13	2.1623	2.9702	3.4448	1.1003	2.7356	2.5591	3.7452	4.2998	3.7383	1.7810	3.0916	1.7807		3.7450	2.5282
H14	2.1594	2.9127	2.7233	3.4437	1.0986	3.2177	3.0810	2.5091	3.7362	3.7472	1.7882	4.2932	3.7450		1.7807
H15	2.1623	2.9702	3.4448	2.7356	1.1003	2.5591	3.7452	3.7383	4.2998	3.0916	1.7810	3.7450	2.5282	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.031	C1	C3	H7	109.483
C1	C3	H8	111.193	C1	C3	H9	111.193
C1	C4	H10	109.974	C1	C4	H12	110.987
C1	C4	H13	111.124	C1	C5	H11	109.974
C1	C5	H14	110.987	C1	C5	H15	111.124
S2	C1	C3	104.771	S2	C1	C4	110.010
S2	C1	C5	110.010	C3	C1	C4	110.524
C3	C1	C5	110.524	C4	C1	C5	110.840
H7	C3	H8	108.200	H7	C3	H9	108.200
H8	C3	H9	108.474	H10	C4	H12	108.628
H10	C4	H13	107.874	H11	C5	H14	108.628
H11	C5	H15	107.874	H12	C4	H13	108.157
H14	C5	H15	108.157

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

using model chemistry: LSDA/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	-0.097
2	S	-0.132
3	C	-0.328
4	C	-0.319
5	C	-0.319
6	H	0.100
7	H	0.116
8	H	0.127
9	H	0.127
10	H	0.114
11	H	0.114
12	H	0.130
13	H	0.119
14	H	0.130
15	H	0.119

	x	y	z	Total
	1.500	-0.716	0.000	1.662
CHELPG
AIM
ESP

	x	y	z
x	11.643	0.110	0.000
y	0.110	10.284	0.000
z	0.000	0.000	9.739

<r²>	162.078
(<r²>)^1/2	12.731

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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