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	hartrees
Energy at 0K	-38.782500
Energy at 298.15K	-38.793110
HF Energy	-38.782500
Nuclear repulsion energy	108.084314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	3006	41.17
2	A'	3082	2987	48.54
3	A'	3071	2977	57.19
4	A'	3016	2924	36.25
5	A'	3005	2913	48.48
6	A'	2621	2540	17.81
7	A'	1524	1477	7.24
8	A'	1509	1463	9.12
9	A'	1496	1451	0.43
10	A'	1438	1394	0.49
11	A'	1408	1365	7.99
12	A'	1246	1208	0.80
13	A'	1189	1152	43.22
14	A'	1055	1023	1.86
15	A'	933	905	0.36
16	A'	867	840	3.72
17	A'	810	785	2.52
18	A'	575	558	6.61
19	A'	384	372	1.17
20	A'	357	346	0.35
21	A'	287	278	0.34
22	A'	273	265	0.53
23	A"	3100	3005	44.90
24	A"	3093	2998	7.93
25	A"	3064	2971	1.67
26	A"	3000	2908	24.32
27	A"	1512	1466	8.50
28	A"	1493	1447	0.22
29	A"	1485	1440	0.01
30	A"	1409	1365	7.45
31	A"	1233	1195	3.61
32	A"	1043	1011	0.11
33	A"	964	934	0.01
34	A"	925	897	0.01
35	A"	390	378	0.45
36	A"	292	283	1.84
37	A"	271	262	0.01
38	A"	240	233	6.57
39	A"	194	188	8.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.357	-0.011	0.000
S2	-1.521	0.097	0.000
C3	0.844	1.457	0.000
C4	0.844	-0.741	1.272
C5	0.844	-0.741	-1.272
H6	-1.756	-1.243	0.000
H7	1.942	1.481	0.000
H8	0.494	1.995	-0.889
H9	0.494	1.995	0.889
H10	1.944	-0.768	1.295
H11	1.944	-0.768	-1.295
H12	0.491	-0.236	2.178
H13	0.485	-1.778	1.299
H14	0.491	-0.236	-2.178
H15	0.485	-1.778	-1.299

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8811	1.5470	1.5453	1.5453	2.4450	2.1777	2.1994	2.1994	2.1835	2.1835	2.1937	2.1971	2.1937	2.1971
S2	1.8811		2.7280	2.8134	2.8134	1.3606	3.7299	2.9076	2.9076	3.7990	3.7990	2.9843	3.0383	2.9843	3.0383
C3	1.5470	2.7280		2.5396	2.5396	3.7478	1.0988	1.0971	1.0971	2.7992	2.7992	2.7809	3.5049	2.7809	3.5049
C4	1.5453	2.8134	2.5396		2.5436	2.9370	2.7865	3.5048	2.7856	1.1005	2.7924	1.0959	1.0978	3.5044	2.7956
C5	1.5453	2.8134	2.5396	2.5436		2.9370	2.7865	2.7856	3.5048	2.7924	1.1005	3.5044	2.7956	1.0959	1.0978
H6	2.4450	1.3606	3.7478	2.9370	2.9370		4.5930	4.0419	4.0419	3.9481	3.9481	3.2874	2.6446	3.2874	2.6446
H7	2.1777	3.7299	1.0988	2.7865	2.7865	4.5930		1.7760	1.7760	2.5952	2.5952	3.1301	3.7998	3.1301	3.7998
H8	2.1994	2.9076	1.0971	3.5048	2.7856	4.0419	1.7760		1.7788	3.8091	3.1470	3.7931	4.3627	2.5767	3.7961
H9	2.1994	2.9076	1.0971	2.7856	3.5048	4.0419	1.7760	1.7788		3.1470	3.8091	2.5767	3.7961	3.7931	4.3627
H10	2.1835	3.7990	2.7992	1.1005	2.7924	3.9481	2.5952	3.8091	3.1470		2.5893	1.7813	1.7749	3.8016	3.1431
H11	2.1835	3.7990	2.7992	2.7924	1.1005	3.9481	2.5952	3.1470	3.8091	2.5893		3.8016	3.1431	1.7813	1.7749
H12	2.1937	2.9843	2.7809	1.0959	3.5044	3.2874	3.1301	3.7931	2.5767	1.7813	3.8016		1.7753	4.3560	3.8042
H13	2.1971	3.0383	3.5049	1.0978	2.7956	2.6446	3.7998	4.3627	3.7961	1.7749	3.1431	1.7753		3.8042	2.5987
H14	2.1937	2.9843	2.7809	3.5044	1.0959	3.2874	3.1301	2.5767	3.7931	3.8016	1.7813	4.3560	3.8042		1.7753
H15	2.1971	3.0383	3.5049	2.7956	1.0978	2.6446	3.7998	3.7961	4.3627	3.1431	1.7749	3.8042	2.5987	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.597	C1	C3	H7	109.631
C1	C3	H8	111.433	C1	C3	H9	111.433
C1	C4	H10	110.098	C1	C4	H12	111.176
C1	C4	H13	111.332	C1	C5	H11	110.098
C1	C5	H14	111.176	C1	C5	H15	111.332
S2	C1	C3	105.043	S2	C1	C4	110.006
S2	C1	C5	110.006	C3	C1	C4	110.430
C3	C1	C5	110.430	C4	C1	C5	110.780
H7	C3	H8	107.950	H7	C3	H9	107.950
H8	C3	H9	108.316	H10	C4	H12	108.385
H10	C4	H13	107.680	H11	C5	H14	108.385
H11	C5	H15	107.680	H12	C4	H13	108.046
H14	C5	H15	108.046

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

using model chemistry: B3LYP/CEP-121G*

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	0.196
2	S	-0.150
3	C	-0.597
4	C	-0.541
5	C	-0.541
6	H	0.095
7	H	0.164
8	H	0.185
9	H	0.185
10	H	0.155
11	H	0.155
12	H	0.184
13	H	0.163
14	H	0.184
15	H	0.163

	x	y	z	Total
	1.558	-0.751	0.000	1.730
CHELPG
AIM
ESP

	x	y	z
x	11.336	0.093	0.000
y	0.093	9.681	0.000
z	0.000	0.000	9.184

<r²>	127.306
(<r²>)^1/2	11.283

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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