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	hartrees
Energy at 0K	-550.339305
Energy at 298.15K	-550.349800
HF Energy	-550.339305
Nuclear repulsion energy	242.305815

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3526	3526	1.51
2	A'	3525	3525	1.09
3	A'	3518	3518	2.51
4	A'	3350	3350	1.79
5	A'	3345	3345	2.16
6	A'	3073	3073	25.57
7	A'	1707	1707	4.08
8	A'	1700	1700	4.77
9	A'	1692	1692	0.15
10	A'	1603	1603	0.06
11	A'	1581	1581	1.53
12	A'	1395	1395	4.43
13	A'	1366	1366	39.60
14	A'	1166	1166	3.95
15	A'	1059	1059	6.42
16	A'	1024	1024	0.61
17	A'	939	939	0.11
18	A'	688	688	0.14
19	A'	412	412	0.36
20	A'	385	385	0.08
21	A'	299	299	0.57
22	A'	253	253	0.06
23	A"	3526	3526	1.49
24	A"	3524	3524	0.01
25	A"	3517	3517	0.06
26	A"	3345	3345	1.89
27	A"	1701	1701	2.94
28	A"	1691	1691	0.09
29	A"	1688	1688	0.00
30	A"	1580	1580	1.09
31	A"	1366	1366	16.63
32	A"	1141	1141	0.10
33	A"	1070	1070	0.01
34	A"	1029	1029	0.84
35	A"	415	415	0.22
36	A"	310	310	2.91
37	A"	277	277	9.62
38	A"	255	255	0.05
39	A"	204	204	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.320	0.001	0.000
S2	-1.518	0.081	0.000
C3	0.846	1.469	0.000
C4	0.846	-0.736	1.273
C5	0.846	-0.736	-1.273
H6	-1.674	-1.266	0.000
H7	1.945	1.475	0.000
H8	0.496	2.006	-0.892
H9	0.496	2.006	0.892
H10	1.945	-0.744	1.279
H11	1.945	-0.744	-1.279
H12	0.497	-0.231	2.184
H13	0.494	-1.777	1.294
H14	0.497	-0.231	-2.184
H15	0.494	-1.777	-1.294

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8394	1.5596	1.5617	1.5617	2.3616	2.1940	2.2023	2.2023	2.1983	2.1983	2.2035	2.2051	2.2035	2.2051
S2	1.8394		2.7412	2.8061	2.8061	1.3554	3.7327	2.9255	2.9255	3.7828	3.7828	2.9875	3.0283	2.9875	3.0283
C3	1.5596	2.7412		2.5453	2.5453	3.7183	1.0988	1.0989	1.0989	2.7822	2.7822	2.7897	3.5114	2.7897	3.5114
C4	1.5617	2.8061	2.5453		2.5456	2.8724	2.7772	3.5111	2.7902	1.0994	2.7783	1.0987	1.0993	3.5110	2.7919
C5	1.5617	2.8061	2.5453	2.5456		2.8724	2.7772	2.7902	3.5111	2.7783	1.0994	3.5110	2.7919	1.0987	1.0993
H6	2.3616	1.3554	3.7183	2.8724	2.8724		4.5391	4.0260	4.0260	3.8737	3.8737	3.2482	2.5755	3.2482	2.5755
H7	2.1940	3.7327	1.0988	2.7772	2.7772	4.5391		1.7827	1.7827	2.5610	2.5610	3.1270	3.7882	3.1270	3.7882
H8	2.2023	2.9255	1.0989	3.5111	2.7902	4.0260	1.7827		1.7843	3.7920	3.1330	3.8039	4.3691	2.5837	3.8042
H9	2.2023	2.9255	1.0989	2.7902	3.5111	4.0260	1.7827	1.7843		3.1330	3.7920	2.5837	3.8042	3.8039	4.3691
H10	2.1983	3.7828	2.7822	1.0994	2.7783	3.8737	2.5610	3.7920	3.1330		2.5575	1.7839	1.7814	3.7887	3.1289
H11	2.1983	3.7828	2.7822	2.7783	1.0994	3.8737	2.5610	3.1330	3.7920	2.5575		3.7887	3.1289	1.7839	1.7814
H12	2.2035	2.9875	2.7897	1.0987	3.5110	3.2482	3.1270	3.8039	2.5837	1.7839	3.7887		1.7837	4.3683	3.8057
H13	2.2051	3.0283	3.5114	1.0993	2.7919	2.5755	3.7882	4.3691	3.8042	1.7814	3.1289	1.7837		3.8057	2.5873
H14	2.2035	2.9875	2.7897	3.5110	1.0987	3.2482	3.1270	2.5837	3.8039	3.7887	1.7839	4.3683	3.8057		1.7837
H15	2.2051	3.0283	3.5114	2.7919	1.0993	2.5755	3.7882	3.8042	4.3691	3.1289	1.7814	3.8057	2.5873	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.107	C1	C3	H7	110.033
C1	C3	H8	110.673	C1	C3	H9	110.673
C1	C4	H10	110.185	C1	C4	H12	110.638
C1	C4	H13	110.726	C1	C5	H11	110.185
C1	C5	H14	110.638	C1	C5	H15	110.726
S2	C1	C3	107.219	S2	C1	C4	110.929
S2	C1	C5	110.929	C3	C1	C4	109.270
C3	C1	C5	109.270	C4	C1	C5	109.180
H7	C3	H8	108.418	H7	C3	H9	108.418
H8	C3	H9	108.558	H10	C4	H12	108.497
H10	C4	H13	108.229	H11	C5	H14	108.497
H11	C5	H15	108.229	H12	C4	H13	108.491
H14	C5	H15	108.491

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

using model chemistry: wB97X-D/STO-3G

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	-0.039
2	S	0.076
3	C	-0.224
4	C	-0.224
5	C	-0.224
6	H	-0.026
7	H	0.073
8	H	0.076
9	H	0.076
10	H	0.073
11	H	0.073
12	H	0.076
13	H	0.069
14	H	0.076
15	H	0.069

	x	y	z	Total
	0.753	-0.631	0.000	0.982
CHELPG
AIM
ESP

	x	y	z
x	4.939	0.269	0.000
y	0.269	4.376	0.000
z	0.000	0.000	3.440

<r²>	165.413
(<r²>)^1/2	12.861

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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