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	hartrees
Energy at 0K	-556.513334
Energy at 298.15K	-556.524151
HF Energy	-556.513334
Nuclear repulsion energy	241.793612

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3171	23.18
2	A'	3152	3152	28.28
3	A'	3141	3141	42.84
4	A'	3068	3068	25.72
5	A'	3060	3060	34.79
6	A'	2588	2588	48.89
7	A'	1563	1563	13.70
8	A'	1546	1546	14.97
9	A'	1536	1536	0.58
10	A'	1483	1483	3.21
11	A'	1456	1456	22.75
12	A'	1302	1302	1.98
13	A'	1236	1236	62.00
14	A'	1089	1089	1.51
15	A'	975	975	1.40
16	A'	866	866	7.47
17	A'	840	840	4.26
18	A'	580	580	11.99
19	A'	409	409	1.59
20	A'	376	376	1.08
21	A'	295	295	1.65
22	A'	274	274	0.47
23	A"	3170	3170	32.40
24	A"	3166	3166	0.36
25	A"	3136	3136	0.70
26	A"	3057	3057	18.76
27	A"	1548	1548	11.59
28	A"	1533	1533	1.15
29	A"	1522	1522	0.00
30	A"	1457	1457	18.98
31	A"	1293	1293	8.20
32	A"	1079	1079	0.00
33	A"	1011	1011	0.00
34	A"	970	970	0.86
35	A"	414	414	0.55
36	A"	304	304	3.66
37	A"	273	273	0.26
38	A"	252	252	20.90
39	A"	210	210	6.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.380	-0.004	0.000
S2	-1.538	0.088	0.000
C3	0.850	1.455	0.000
C4	0.850	-0.733	1.264
C5	0.850	-0.733	-1.264
H6	-1.756	-1.268	0.000
H7	1.946	1.481	0.000
H8	0.493	1.985	-0.889
H9	0.493	1.985	0.889
H10	1.947	-0.753	1.289
H11	1.947	-0.753	-1.289
H12	0.489	-0.228	2.164
H13	0.493	-1.768	1.281
H14	0.489	-0.228	-2.164
H15	0.493	-1.768	-1.281

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9208	1.5331	1.5321	1.5321	2.4821	2.1586	2.1814	2.1814	2.1626	2.1626	2.1783	2.1832	2.1783	2.1832
S2	1.9208		2.7519	2.8236	2.8236	1.3732	3.7529	2.9182	2.9182	3.8100	3.8100	2.9822	3.0355	2.9822	3.0355
C3	1.5331	2.7519		2.5263	2.5263	3.7691	1.0966	1.0942	1.0942	2.7821	2.7821	2.7652	3.4871	2.7652	3.4871
C4	1.5321	2.8236	2.5263		2.5270	2.9451	2.7750	3.4846	2.7660	1.0976	2.7787	1.0934	1.0956	3.4832	2.7707
C5	1.5321	2.8236	2.5263	2.5270		2.9451	2.7750	2.7660	3.4846	2.7787	1.0976	3.4832	2.7707	1.0934	1.0956
H6	2.4821	1.3732	3.7691	2.9451	2.9451		4.6115	4.0534	4.0534	3.9548	3.9548	3.2872	2.6365	3.2872	2.6365
H7	2.1586	3.7529	1.0966	2.7750	2.7750	4.6115		1.7758	1.7758	2.5795	2.5795	3.1191	3.7835	3.1191	3.7835
H8	2.1814	2.9182	1.0942	3.4846	2.7660	4.0534	1.7758		1.7775	3.7881	3.1251	3.7704	4.3353	2.5540	3.7735
H9	2.1814	2.9182	1.0942	2.7660	3.4846	4.0534	1.7758	1.7775		3.1251	3.7881	2.5540	3.7735	3.7704	4.3353
H10	2.1626	3.8100	2.7821	1.0976	2.7787	3.9548	2.5795	3.7881	3.1251		2.5787	1.7792	1.7735	3.7850	3.1232
H11	2.1626	3.8100	2.7821	2.7787	1.0976	3.9548	2.5795	3.1251	3.7881	2.5787		3.7850	3.1232	1.7792	1.7735
H12	2.1783	2.9822	2.7652	1.0934	3.4832	3.2872	3.1191	3.7704	2.5540	1.7792	3.7850		1.7752	4.3281	3.7741
H13	2.1832	3.0355	3.4871	1.0956	2.7707	2.6365	3.7835	4.3353	3.7735	1.7735	3.1232	1.7752		3.7741	2.5629
H14	2.1783	2.9822	2.7652	3.4832	1.0934	3.2872	3.1191	2.5540	3.7704	3.7850	1.7792	4.3281	3.7741		1.7752
H15	2.1832	3.0355	3.4871	2.7707	1.0956	2.6365	3.7835	3.7735	4.3353	3.1232	1.7735	3.7741	2.5629	1.7752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.375	C1	C3	H7	109.217
C1	C3	H8	111.157	C1	C3	H9	111.157
C1	C4	H10	109.542	C1	C4	H12	111.026
C1	C4	H13	111.290	C1	C5	H11	109.542
C1	C5	H14	111.026	C1	C5	H15	111.290
S2	C1	C3	105.089	S2	C1	C4	109.205
S2	C1	C5	109.205	C3	C1	C4	111.015
C3	C1	C5	111.015	C4	C1	C5	111.112
H7	C3	H8	108.299	H7	C3	H9	108.299
H8	C3	H9	108.625	H10	C4	H12	108.588
H10	C4	H13	107.926	H11	C5	H14	108.588
H11	C5	H15	107.926	H12	C4	H13	108.377
H14	C5	H15	108.377

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

using model chemistry: wB97X-D/6-31G

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	-0.250
2	S	0.002
3	C	-0.439
4	C	-0.425
5	C	-0.425
6	H	0.045
7	H	0.160
8	H	0.175
9	H	0.175
10	H	0.158
11	H	0.158
12	H	0.178
13	H	0.155
14	H	0.178
15	H	0.155

	x	y	z	Total
	2.055	-1.075	0.000	2.319
CHELPG
AIM
ESP

	x	y	z
x	10.097	0.214	0.000
y	0.214	8.435	0.000
z	0.000	0.000	7.449

<r²>	168.494
(<r²>)^1/2	12.981

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

using model chemistry: wB97X-D/6-31G

States and conformations

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