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	hartrees
Energy at 0K	-553.952207
Energy at 298.15K	-553.963037
HF Energy	-553.952207
Nuclear repulsion energy	243.193703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3122	3015	24.88
2	A'	3107	3001	25.37
3	A'	3095	2989	43.03
4	A'	3039	2935	19.37
5	A'	3030	2926	32.63
6	A'	2698	2605	21.13
7	A'	1576	1522	10.03
8	A'	1562	1509	11.71
9	A'	1549	1496	0.83
10	A'	1472	1422	1.66
11	A'	1443	1394	15.41
12	A'	1264	1221	1.57
13	A'	1225	1183	47.84
14	A'	1088	1051	2.07
15	A'	954	921	3.57
16	A'	900	869	3.08
17	A'	811	783	1.99
18	A'	575	555	5.73
19	A'	376	363	1.04
20	A'	356	344	0.32
21	A'	290	280	0.55
22	A'	274	265	0.68
23	A"	3121	3014	28.27
24	A"	3115	3008	5.11
25	A"	3089	2983	1.02
26	A"	3026	2922	16.42
27	A"	1565	1511	10.02
28	A"	1546	1493	0.60
29	A"	1539	1486	0.00
30	A"	1446	1396	12.27
31	A"	1252	1209	6.65
32	A"	1073	1037	0.00
33	A"	1000	966	0.02
34	A"	940	908	0.63
35	A"	386	373	1.66
36	A"	332	321	20.09
37	A"	289	279	0.93
38	A"	277	268	0.03
39	A"	237	229	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.008	0.000
S2	-1.513	0.088	0.000
C3	0.841	1.456	0.000
C4	0.841	-0.733	1.268
C5	0.841	-0.733	-1.268
H6	-1.719	-1.245	0.000
H7	1.939	1.461	0.000
H8	0.486	1.985	-0.893
H9	0.486	1.985	0.893
H10	1.940	-0.743	1.279
H11	1.940	-0.743	-1.279
H12	0.478	-0.223	2.167
H13	0.485	-1.772	1.286
H14	0.478	-0.223	-2.167
H15	0.485	-1.772	-1.286

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8604	1.5460	1.5424	1.5424	2.4067	2.1674	2.1891	2.1891	2.1720	2.1720	2.1818	2.1868	2.1818	2.1868
S2	1.8604		2.7222	2.7963	2.7963	1.3483	3.7145	2.8969	2.8969	3.7744	3.7744	2.9590	3.0167	2.9590	3.0167
C3	1.5460	2.7222		2.5303	2.5303	3.7214	1.0982	1.0970	1.0970	2.7714	2.7714	2.7653	3.4928	2.7653	3.4928
C4	1.5424	2.7963	2.5303		2.5361	2.9022	2.7621	3.4911	2.7674	1.0997	2.7738	1.0958	1.0977	3.4919	2.7795
C5	1.5424	2.7963	2.5303	2.5361		2.9022	2.7621	2.7674	3.4911	2.7738	1.0997	3.4919	2.7795	1.0958	1.0977
H6	2.4067	1.3483	3.7214	2.9022	2.9022		4.5501	4.0117	4.0117	3.9088	3.9088	3.2513	2.6059	3.2513	2.6059
H7	2.1674	3.7145	1.0982	2.7621	2.7621	4.5501		1.7843	1.7843	2.5480	2.5480	3.1088	3.7706	3.1088	3.7706
H8	2.1891	2.8969	1.0970	3.4911	2.7674	4.0117	1.7843		1.7860	3.7783	3.1158	3.7736	4.3432	2.5493	3.7777
H9	2.1891	2.8969	1.0970	2.7674	3.4911	4.0117	1.7843	1.7860		3.1158	3.7783	2.5493	3.7777	3.7736	4.3432
H10	2.1720	3.7744	2.7714	1.0997	2.7738	3.9088	2.5480	3.7783	3.1158		2.5570	1.7884	1.7821	3.7791	3.1225
H11	2.1720	3.7744	2.7714	2.7738	1.0997	3.9088	2.5480	3.1158	3.7783	2.5570		3.7791	3.1225	1.7884	1.7821
H12	2.1818	2.9590	2.7653	1.0958	3.4919	3.2513	3.1088	3.7736	2.5493	1.7884	3.7791		1.7826	4.3345	3.7844
H13	2.1868	3.0167	3.4928	1.0977	2.7795	2.6059	3.7706	4.3432	3.7777	1.7821	3.1225	1.7826		3.7844	2.5711
H14	2.1818	2.9590	2.7653	3.4919	1.0958	3.2513	3.1088	2.5493	3.7736	3.7791	1.7884	4.3345	3.7844		1.7826
H15	2.1868	3.0167	3.4928	2.7795	1.0977	2.6059	3.7706	3.7777	4.3432	3.1225	1.7821	3.7844	2.5711	1.7826

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.871	C1	C3	H7	108.931
C1	C3	H8	110.694	C1	C3	H9	110.694
C1	C4	H10	109.449	C1	C4	H12	110.443
C1	C4	H13	110.724	C1	C5	H11	109.449
C1	C5	H14	110.443	C1	C5	H15	110.724
S2	C1	C3	105.726	S2	C1	C4	110.174
S2	C1	C5	110.174	C3	C1	C4	110.029
C3	C1	C5	110.029	C4	C1	C5	110.600
H7	C3	H8	108.746	H7	C3	H9	108.746
H8	C3	H9	108.985	H10	C4	H12	109.086
H10	C4	H13	108.383	H11	C5	H14	109.086
H11	C5	H15	108.383	H12	C4	H13	108.711
H14	C5	H15	108.711

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

using model chemistry: TPSSh/3-21G*

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	-0.329
2	S	-0.051
3	C	-0.552
4	C	-0.536
5	C	-0.536
6	H	0.122
7	H	0.208
8	H	0.217
9	H	0.217
10	H	0.201
11	H	0.201
12	H	0.219
13	H	0.200
14	H	0.219
15	H	0.200

	x	y	z	Total
	1.695	-0.842	0.000	1.893
CHELPG
AIM
ESP

	x	y	z
x	9.508	0.156	0.000
y	0.156	8.171	0.000
z	0.000	0.000	7.337

<r²>	166.526
(<r²>)^1/2	12.905

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

using model chemistry: TPSSh/3-21G*

States and conformations

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