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	hartrees
Energy at 0K	-38.765546
Energy at 298.15K	-38.776124
HF Energy	-38.765546
Nuclear repulsion energy	107.825022

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3020	43.48
2	A'	3111	3004	54.33
3	A'	3099	2992	58.78
4	A'	3041	2937	33.78
5	A'	3033	2929	51.03
6	A'	2648	2557	26.21
7	A'	1514	1462	8.20
8	A'	1500	1448	8.89
9	A'	1487	1436	0.97
10	A'	1429	1380	0.83
11	A'	1403	1355	8.95
12	A'	1250	1207	1.94
13	A'	1189	1148	62.78
14	A'	1052	1016	2.85
15	A'	934	902	1.45
16	A'	871	841	4.85
17	A'	819	790	1.95
18	A'	576	556	6.87
19	A'	378	365	1.00
20	A'	354	342	0.45
21	A'	289	279	0.35
22	A'	272	263	0.73
23	A"	3125	3018	53.76
24	A"	3119	3012	3.16
25	A"	3093	2987	1.28
26	A"	3029	2925	25.38
27	A"	1503	1451	7.84
28	A"	1484	1433	0.64
29	A"	1476	1425	0.01
30	A"	1403	1355	6.62
31	A"	1237	1195	6.40
32	A"	1041	1005	0.23
33	A"	955	922	0.03
34	A"	927	896	0.57
35	A"	386	373	0.17
36	A"	291	281	2.79
37	A"	273	264	0.04
38	A"	243	235	5.82
39	A"	200	193	11.71

Atom	x (Å)	y (Å)	z (Å)
C1	0.354	-0.013	0.000
S2	-1.522	0.101	0.000
C3	0.845	1.457	0.000
C4	0.845	-0.744	1.274
C5	0.845	-0.744	-1.274
H6	-1.763	-1.240	0.000
H7	1.949	1.478	0.000
H8	0.493	1.998	-0.895
H9	0.493	1.998	0.895
H10	1.951	-0.767	1.294
H11	1.951	-0.767	-1.294
H12	0.490	-0.235	2.185
H13	0.486	-1.788	1.302
H14	0.490	-0.235	-2.185
H15	0.486	-1.788	-1.302

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8793	1.5501	1.5490	1.5490	2.4465	2.1843	2.2053	2.2053	2.1899	2.1899	2.2002	2.2049	2.2002	2.2049
S2	1.8793		2.7282	2.8180	2.8180	1.3623	3.7351	2.9084	2.9084	3.8069	3.8069	2.9891	3.0487	2.9891	3.0487
C3	1.5501	2.7282		2.5434	2.5434	3.7518	1.1047	1.1032	1.1032	2.8010	2.8010	2.7861	3.5146	2.7861	3.5146
C4	1.5490	2.8180	2.5434		2.5483	2.9446	2.7897	3.5137	2.7903	1.1065	2.7967	1.1021	1.1041	3.5142	2.8022
C5	1.5490	2.8180	2.5434	2.5483		2.9446	2.7897	2.7903	3.5137	2.7967	1.1065	3.5142	2.8022	1.1021	1.1041
H6	2.4465	1.3623	3.7518	2.9446	2.9446		4.6013	4.0462	4.0462	3.9615	3.9615	3.2953	2.6556	3.2953	2.6556
H7	2.1843	3.7351	1.1047	2.7897	2.7897	4.6013		1.7869	1.7869	2.5917	2.5917	3.1367	3.8084	3.1367	3.8084
H8	2.2053	2.9084	1.1032	3.5137	2.7903	4.0462	1.7869		1.7896	3.8162	3.1513	3.8038	4.3766	2.5786	3.8074
H9	2.2053	2.9084	1.1032	2.7903	3.5137	4.0462	1.7869	1.7896		3.1513	3.8162	2.5786	3.8074	3.8038	4.3766
H10	2.1899	3.8069	2.8010	1.1065	2.7967	3.9615	2.5917	3.8162	3.1513		2.5887	1.7919	1.7857	3.8109	3.1508
H11	2.1899	3.8069	2.8010	2.7967	1.1065	3.9615	2.5917	3.1513	3.8162	2.5887		3.8109	3.1508	1.7919	1.7857
H12	2.2002	2.9891	2.7861	1.1021	3.5142	3.2953	3.1367	3.8038	2.5786	1.7919	3.8109		1.7865	4.3695	3.8165
H13	2.2049	3.0487	3.5146	1.1041	2.8022	2.6556	3.8084	4.3766	3.8074	1.7857	3.1508	1.7865		3.8165	2.6031
H14	2.2002	2.9891	2.7861	3.5142	1.1021	3.2953	3.1367	2.5786	3.8038	3.8109	1.7919	4.3695	3.8165		1.7865
H15	2.2049	3.0487	3.5146	2.8022	1.1041	2.6556	3.8084	3.8074	4.3766	3.1508	1.7857	3.8165	2.6031	1.7865

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.704	C1	C3	H7	109.583
C1	C3	H8	111.317	C1	C3	H9	111.317
C1	C4	H10	109.994	C1	C4	H12	111.066
C1	C4	H13	111.310	C1	C5	H11	109.994
C1	C5	H14	111.066	C1	C5	H15	111.310
S2	C1	C3	105.008	S2	C1	C4	110.197
S2	C1	C5	110.197	C3	C1	C4	110.306
C3	C1	C5	110.306	C4	C1	C5	110.688
H7	C3	H8	108.056	H7	C3	H9	108.056
H8	C3	H9	108.399	H10	C4	H12	108.456
H10	C4	H13	107.754	H11	C5	H14	108.456
H11	C5	H15	107.754	H12	C4	H13	108.150
H14	C5	H15	108.150

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

using model chemistry: B3LYP/CEP-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	0.075
2	S	-0.203
3	C	-0.511
4	C	-0.476
5	C	-0.476
6	H	0.108
7	H	0.152
8	H	0.178
9	H	0.178
10	H	0.139
11	H	0.139
12	H	0.186
13	H	0.163
14	H	0.186
15	H	0.163

	x	y	z	Total
	1.713	-0.894	0.000	1.932
CHELPG
AIM
ESP

	x	y	z
x	10.281	0.031	0.000
y	0.031	8.566	0.000
z	0.000	0.000	7.808

<r²>	127.190
(<r²>)^1/2	11.278

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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