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	hartrees
Energy at 0K	-556.112895
Energy at 298.15K	-556.123631
HF Energy	-555.968210
Nuclear repulsion energy	240.724218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3160	25.37
2	A'	3139	3139	29.98
3	A'	3128	3128	40.73
4	A'	3062	3062	28.24
5	A'	3053	3053	33.02
6	A'	2512	2512	51.57
7	A'	1573	1573	10.30
8	A'	1560	1560	11.02
9	A'	1550	1550	0.82
10	A'	1491	1491	0.94
11	A'	1465	1465	14.57
12	A'	1300	1300	2.27
13	A'	1240	1240	55.85
14	A'	1093	1093	1.28
15	A'	974	974	1.04
16	A'	841	841	5.71
17	A'	820	820	4.22
18	A'	556	556	11.16
19	A'	400	400	1.34
20	A'	367	367	1.24
21	A'	294	294	0.74
22	A'	279	279	1.14
23	A"	3159	3159	34.15
24	A"	3154	3154	0.25
25	A"	3123	3123	1.25
26	A"	3049	3049	16.62
27	A"	1562	1562	8.64
28	A"	1547	1547	0.99
29	A"	1539	1539	0.00
30	A"	1466	1466	11.54
31	A"	1292	1292	7.03
32	A"	1086	1086	0.00
33	A"	1016	1016	0.02
34	A"	967	967	0.44
35	A"	407	407	0.47
36	A"	299	299	2.48
37	A"	276	276	0.02
38	A"	242	242	4.15
39	A"	196	196	20.49

Atom	x (Å)	y (Å)	z (Å)
C1	0.390	-0.007	0.000
S2	-1.550	0.092	0.000
C3	0.855	1.458	0.000
C4	0.855	-0.737	1.269
C5	0.855	-0.737	-1.269
H6	-1.771	-1.268	0.000
H7	1.952	1.489	0.000
H8	0.496	1.987	-0.889
H9	0.496	1.987	0.889
H10	1.953	-0.761	1.297
H11	1.953	-0.761	-1.297
H12	0.495	-0.230	2.168
H13	0.495	-1.772	1.288
H14	0.495	-0.230	-2.168
H15	0.495	-1.772	-1.288

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9419	1.5373	1.5360	1.5360	2.5020	2.1628	2.1853	2.1853	2.1663	2.1663	2.1818	2.1869	2.1818	2.1869
S2	1.9419		2.7658	2.8425	2.8425	1.3782	3.7698	2.9267	2.9267	3.8308	3.8308	2.9971	3.0511	2.9971	3.0511
C3	1.5373	2.7658		2.5356	2.5356	3.7856	1.0969	1.0943	1.0943	2.7950	2.7950	2.7713	3.4956	2.7713	3.4956
C4	1.5360	2.8425	2.5356		2.5371	2.9644	2.7872	3.4931	2.7737	1.0980	2.7901	1.0934	1.0955	3.4922	2.7810
C5	1.5360	2.8425	2.5356	2.5371		2.9644	2.7872	2.7737	3.4931	2.7901	1.0980	3.4922	2.7810	1.0934	1.0955
H6	2.5020	1.3782	3.7856	2.9644	2.9644		4.6327	4.0652	4.0652	3.9753	3.9753	3.3031	2.6539	3.3031	2.6539
H7	2.1628	3.7698	1.0969	2.7872	2.7872	4.6327		1.7762	1.7762	2.5973	2.5973	3.1270	3.7965	3.1270	3.7965
H8	2.1853	2.9267	1.0943	3.4931	2.7737	4.0652	1.7762		1.7770	3.8010	3.1368	3.7757	4.3428	2.5596	3.7794
H9	2.1853	2.9267	1.0943	2.7737	3.4931	4.0652	1.7762	1.7770		3.1368	3.8010	2.5596	3.7794	3.7757	4.3428
H10	2.1663	3.8308	2.7950	1.0980	2.7901	3.9753	2.5973	3.8010	3.1368		2.5932	1.7794	1.7738	3.7959	3.1344
H11	2.1663	3.8308	2.7950	2.7901	1.0980	3.9753	2.5973	3.1368	3.8010	2.5932		3.7959	3.1344	1.7794	1.7738
H12	2.1818	2.9971	2.7713	1.0934	3.4922	3.3031	3.1270	3.7757	2.5596	1.7794	3.7959		1.7749	4.3355	3.7836
H13	2.1869	3.0511	3.4956	1.0955	2.7810	2.6539	3.7965	4.3428	3.7794	1.7738	3.1344	1.7749		3.7836	2.5753
H14	2.1818	2.9971	2.7713	3.4922	1.0934	3.3031	3.1270	2.5596	3.7757	3.7959	1.7794	4.3355	3.7836		1.7749
H15	2.1869	3.0511	3.4956	2.7810	1.0955	2.6539	3.7965	3.7794	4.3428	3.1344	1.7738	3.7836	2.5753	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.321	C1	C3	H7	109.242
C1	C3	H8	111.165	C1	C3	H9	111.165
C1	C4	H10	109.533	C1	C4	H12	111.028
C1	C4	H13	111.318	C1	C5	H11	109.533
C1	C5	H14	111.028	C1	C5	H15	111.318
S2	C1	C3	104.705	S2	C1	C4	109.075
S2	C1	C5	109.075	C3	C1	C4	111.189
C3	C1	C5	111.189	C4	C1	C5	111.358
H7	C3	H8	108.308	H7	C3	H9	108.308
H8	C3	H9	108.566	H10	C4	H12	108.580
H10	C4	H13	107.931	H11	C5	H14	108.580
H11	C5	H15	107.931	H12	C4	H13	108.357
H14	C5	H15	108.357

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

using model chemistry: B2PLYP/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	-0.215
2	S	0.004
3	C	-0.391
4	C	-0.377
5	C	-0.377
6	H	0.034
7	H	0.142
8	H	0.156
9	H	0.156
10	H	0.139
11	H	0.139
12	H	0.158
13	H	0.137
14	H	0.158
15	H	0.137

	x	y	z	Total
	1.975	-1.010	0.000	2.219
CHELPG
AIM
ESP

	x	y	z
x	10.204	0.206	0.000
y	0.206	8.419	0.000
z	0.000	0.000	7.429

<r²>	170.343
(<r²>)^1/2	13.052

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

using model chemistry: B2PLYP/6-31G

States and conformations

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