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	hartrees
Energy at 0K	-553.831669
Energy at 298.15K	-553.842453
HF Energy	-553.831669
Nuclear repulsion energy	241.213737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3025	18.76
2	A'	3115	3006	20.20
3	A'	3104	2995	33.02
4	A'	3052	2945	21.18
5	A'	3042	2935	25.06
6	A'	2457	2370	39.66
7	A'	1576	1521	10.18
8	A'	1564	1509	12.20
9	A'	1549	1495	0.96
10	A'	1478	1427	1.50
11	A'	1452	1401	19.17
12	A'	1276	1231	3.39
13	A'	1227	1184	60.92
14	A'	1087	1049	1.22
15	A'	957	924	1.88
16	A'	856	826	5.32
17	A'	814	785	3.90
18	A'	561	541	9.29
19	A'	392	378	1.09
20	A'	362	349	1.18
21	A'	296	285	0.64
22	A'	282	272	1.13
23	A"	3134	3024	25.08
24	A"	3129	3019	1.93
25	A"	3098	2989	0.92
26	A"	3038	2931	11.42
27	A"	1566	1511	9.13
28	A"	1547	1493	0.78
29	A"	1540	1486	0.02
30	A"	1454	1403	14.87
31	A"	1269	1224	9.89
32	A"	1079	1042	0.03
33	A"	1015	980	0.02
34	A"	951	918	0.58
35	A"	398	384	0.31
36	A"	298	288	1.92
37	A"	283	273	0.04
38	A"	253	244	6.34
39	A"	219	211	19.52

Atom	x (Å)	y (Å)	z (Å)
C1	0.385	-0.006	0.000
S2	-1.543	0.086	0.000
C3	0.853	1.460	0.000
C4	0.853	-0.733	1.269
C5	0.853	-0.733	-1.269
H6	-1.752	-1.275	0.000
H7	1.949	1.486	0.000
H8	0.490	1.983	-0.890
H9	0.490	1.983	0.890
H10	1.950	-0.750	1.297
H11	1.950	-0.750	-1.297
H12	0.484	-0.222	2.163
H13	0.494	-1.768	1.283
H14	0.484	-0.222	-2.163
H15	0.494	-1.768	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9306	1.5383	1.5355	1.5355	2.4856	2.1614	2.1817	2.1817	2.1649	2.1649	2.1763	2.1825	2.1763	2.1825
S2	1.9306		2.7619	2.8323	2.8323	1.3769	3.7628	2.9203	2.9203	3.8193	3.8193	2.9805	3.0385	2.9805	3.0385
C3	1.5383	2.7619		2.5332	2.5332	3.7767	1.0969	1.0946	1.0946	2.7878	2.7878	2.7649	3.4917	2.7649	3.4917
C4	1.5355	2.8323	2.5332		2.5385	2.9478	2.7812	3.4887	2.7660	1.0981	2.7912	1.0936	1.0956	3.4898	2.7778
C5	1.5355	2.8323	2.5332	2.5385		2.9478	2.7812	2.7660	3.4887	2.7912	1.0981	3.4898	2.7778	1.0936	1.0956
H6	2.4856	1.3769	3.7767	2.9478	2.9478		4.6177	4.0543	4.0543	3.9578	3.9578	3.2843	2.6331	3.2843	2.6331
H7	2.1614	3.7628	1.0969	2.7812	2.7812	4.6177		1.7801	1.7801	2.5852	2.5852	3.1217	3.7884	3.1217	3.7884
H8	2.1817	2.9203	1.0946	3.4887	2.7660	4.0543	1.7801		1.7808	3.7933	3.1257	3.7668	4.3353	2.5463	3.7714
H9	2.1817	2.9203	1.0946	2.7660	3.4887	4.0543	1.7801	1.7808		3.1257	3.7933	2.5463	3.7714	3.7668	4.3353
H10	2.1649	3.8193	2.7878	1.0981	2.7912	3.9578	2.5852	3.7933	3.1257		2.5940	1.7834	1.7767	3.7952	3.1329
H11	2.1649	3.8193	2.7878	2.7912	1.0981	3.9578	2.5852	3.1257	3.7933	2.5940		3.7952	3.1329	1.7834	1.7767
H12	2.1763	2.9805	2.7649	1.0936	3.4898	3.2843	3.1217	3.7668	2.5463	1.7834	3.7952		1.7784	4.3265	3.7773
H13	2.1825	3.0385	3.4917	1.0956	2.7778	2.6331	3.7884	4.3353	3.7714	1.7767	3.1329	1.7784		3.7773	2.5669
H14	2.1763	2.9805	2.7649	3.4898	1.0936	3.2843	3.1217	2.5463	3.7668	3.7952	1.7834	4.3265	3.7773		1.7784
H15	2.1825	3.0385	3.4917	2.7778	1.0956	2.6331	3.7884	3.7714	4.3353	3.1329	1.7767	3.7773	2.5669	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.995	C1	C3	H7	109.066
C1	C3	H8	110.791	C1	C3	H9	110.791
C1	C4	H10	109.448	C1	C4	H12	110.611
C1	C4	H13	110.985	C1	C5	H11	109.448
C1	C5	H14	110.611	C1	C5	H15	110.985
S2	C1	C3	104.977	S2	C1	C4	109.065
S2	C1	C5	109.065	C3	C1	C4	111.000
C3	C1	C5	111.000	C4	C1	C5	111.497
H7	C3	H8	108.638	H7	C3	H9	108.638
H8	C3	H9	108.863	H10	C4	H12	108.915
H10	C4	H13	108.169	H11	C5	H14	108.915
H11	C5	H15	108.169	H12	C4	H13	108.652
H14	C5	H15	108.652

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

using model chemistry: B3LYP/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	-0.350
2	S	0.014
3	C	-0.511
4	C	-0.501
5	C	-0.501
6	H	0.062
7	H	0.195
8	H	0.206
9	H	0.206
10	H	0.191
11	H	0.191
12	H	0.209
13	H	0.189
14	H	0.209
15	H	0.189

	x	y	z	Total
	1.978	-0.996	0.000	2.215
CHELPG
AIM
ESP

	x	y	z
x	9.688	0.238	0.000
y	0.238	8.119	0.000
z	0.000	0.000	6.964

<r²>	169.297
(<r²>)^1/2	13.011

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

using model chemistry: B3LYP/3-21G

States and conformations

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