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	hartrees
Energy at 0K	-556.727726
Energy at 298.15K	-556.738385
HF Energy	-556.727726
Nuclear repulsion energy	243.814755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3110	31.45
2	A'	3092	3092	35.25
3	A'	3081	3081	51.64
4	A'	3024	3024	28.83
5	A'	3015	3015	42.32
6	A'	2678	2678	9.59
7	A'	1524	1524	6.59
8	A'	1510	1510	9.22
9	A'	1498	1498	0.44
10	A'	1432	1432	0.26
11	A'	1402	1402	8.02
12	A'	1253	1253	0.74
13	A'	1192	1192	46.11
14	A'	1057	1057	2.20
15	A'	936	936	0.51
16	A'	872	872	4.41
17	A'	813	813	2.24
18	A'	571	571	7.15
19	A'	370	370	1.31
20	A'	349	349	0.31
21	A'	284	284	0.25
22	A'	270	270	0.81
23	A"	3108	3108	33.82
24	A"	3103	3103	7.31
25	A"	3077	3077	1.51
26	A"	3011	3011	20.88
27	A"	1512	1512	7.55
28	A"	1494	1494	0.30
29	A"	1486	1486	0.02
30	A"	1403	1403	6.71
31	A"	1241	1241	3.95
32	A"	1046	1046	0.17
33	A"	962	962	0.01
34	A"	929	929	0.11
35	A"	380	380	0.79
36	A"	295	295	6.68
37	A"	269	269	0.16
38	A"	256	256	8.58
39	A"	216	216	3.87

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	-0.010	0.000
S2	-1.508	0.094	0.000
C3	0.836	1.448	0.000
C4	0.836	-0.734	1.263
C5	0.836	-0.734	-1.263
H6	-1.734	-1.236	0.000
H7	1.931	1.470	0.000
H8	0.483	1.980	-0.888
H9	0.483	1.980	0.888
H10	1.932	-0.759	1.284
H11	1.932	-0.759	-1.284
H12	0.481	-0.226	2.163
H13	0.476	-1.767	1.287
H14	0.481	-0.226	-2.163
H15	0.476	-1.767	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8667	1.5352	1.5333	1.5333	2.4227	2.1615	2.1826	2.1826	2.1665	2.1665	2.1772	2.1815	2.1772	2.1815
S2	1.8667		2.7070	2.7884	2.7884	1.3485	3.7041	2.8822	2.8822	3.7696	3.7696	2.9557	3.0090	2.9557	3.0090
C3	1.5352	2.7070		2.5218	2.5218	3.7158	1.0951	1.0935	1.0935	2.7787	2.7787	2.7582	3.4821	2.7582	3.4821
C4	1.5333	2.7884	2.5218		2.5267	2.9071	2.7669	3.4812	2.7627	1.0968	2.7734	1.0923	1.0941	3.4818	2.7754
C5	1.5333	2.7884	2.5218	2.5267		2.9071	2.7669	2.7627	3.4812	2.7734	1.0968	3.4818	2.7754	1.0923	1.0941
H6	2.4227	1.3485	3.7158	2.9071	2.9071		4.5555	4.0050	4.0050	3.9136	3.9136	3.2562	2.6118	3.2562	2.6118
H7	2.1615	3.7041	1.0951	2.7669	2.7669	4.5555		1.7736	1.7736	2.5725	2.5725	3.1078	3.7758	3.1078	3.7758
H8	2.1826	2.8822	1.0935	3.4812	2.7627	4.0050	1.7736		1.7757	3.7840	3.1239	3.7648	4.3325	2.5480	3.7681
H9	2.1826	2.8822	1.0935	2.7627	3.4812	4.0050	1.7736	1.7757		3.1239	3.7840	2.5480	3.7681	3.7648	4.3325
H10	2.1665	3.7696	2.7787	1.0968	2.7734	3.9136	2.5725	3.7840	3.1239		2.5680	1.7782	1.7716	3.7776	3.1226
H11	2.1665	3.7696	2.7787	2.7734	1.0968	3.9136	2.5725	3.1239	3.7840	2.5680		3.7776	3.1226	1.7782	1.7716
H12	2.1772	2.9557	2.7582	1.0923	3.4818	3.2562	3.1078	3.7648	2.5480	1.7782	3.7776		1.7722	4.3257	3.7787
H13	2.1815	3.0090	3.4821	1.0941	2.7754	2.6118	3.7758	4.3325	3.7681	1.7716	3.1226	1.7722		3.7787	2.5748
H14	2.1772	2.9557	2.7582	3.4818	1.0923	3.2562	3.1078	2.5480	3.7648	3.7776	1.7782	4.3257	3.7787		1.7722
H15	2.1815	3.0090	3.4821	2.7754	1.0941	2.6118	3.7758	3.7681	4.3325	3.1226	1.7716	3.7787	2.5748	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.460	C1	C3	H7	109.381
C1	C3	H8	111.145	C1	C3	H9	111.145
C1	C4	H10	109.813	C1	C4	H12	110.925
C1	C4	H13	111.156	C1	C5	H11	109.813
C1	C5	H14	110.925	C1	C5	H15	111.156
S2	C1	C3	105.033	S2	C1	C4	109.804
S2	C1	C5	109.804	C3	C1	C4	110.537
C3	C1	C5	110.537	C4	C1	C5	110.965
H7	C3	H8	108.258	H7	C3	H9	108.258
H8	C3	H9	108.563	H10	C4	H12	108.638
H10	C4	H13	107.924	H11	C5	H14	108.638
H11	C5	H15	107.924	H12	C4	H13	108.295
H14	C5	H15	108.295

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

using model chemistry: TPSSh/6-311G**

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	-0.421
2	S	-0.047
3	C	-0.257
4	C	-0.219
5	C	-0.219
6	H	0.074
7	H	0.116
8	H	0.132
9	H	0.132
10	H	0.108
11	H	0.108
12	H	0.134
13	H	0.113
14	H	0.134
15	H	0.113

	x	y	z	Total
	1.711	-0.820	0.000	1.897
CHELPG
AIM
ESP

	x	y	z
x	11.109	0.049	0.000
y	0.049	9.465	0.000
z	0.000	0.000	8.824

<r²>	166.134
(<r²>)^1/2	12.889

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

using model chemistry: TPSSh/6-311G**

States and conformations

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