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	hartrees
Energy at 0K	-556.726946
Energy at 298.15K	-556.737675
HF Energy	-556.726946
Nuclear repulsion energy	243.575182

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3112	2998	26.71
2	A'	3094	2981	31.24
3	A'	3085	2972	38.21
4	A'	3032	2921	27.47
5	A'	3022	2912	36.77
6	A'	2651	2554	10.09
7	A'	1519	1463	8.08
8	A'	1503	1448	10.05
9	A'	1492	1437	0.23
10	A'	1438	1385	0.94
11	A'	1408	1357	10.49
12	A'	1254	1208	1.39
13	A'	1198	1154	44.37
14	A'	1063	1024	1.64
15	A'	944	909	0.48
16	A'	866	834	3.66
17	A'	814	785	2.31
18	A'	576	555	6.12
19	A'	396	382	1.10
20	A'	364	351	0.47
21	A'	295	284	0.36
22	A'	282	271	0.67
23	A"	3111	2997	27.93
24	A"	3105	2991	5.80
25	A"	3080	2967	2.02
26	A"	3017	2907	17.13
27	A"	1505	1450	8.92
28	A"	1488	1433	0.21
29	A"	1479	1425	0.00
30	A"	1408	1357	10.12
31	A"	1242	1197	4.72
32	A"	1051	1013	0.11
33	A"	976	940	0.01
34	A"	934	900	0.02
35	A"	402	387	0.38
36	A"	299	288	1.36
37	A"	277	266	0.00
38	A"	245	236	4.37
39	A"	194	187	12.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.359	-0.010	0.000
S2	-1.516	0.094	0.000
C3	0.840	1.445	0.000
C4	0.840	-0.734	1.260
C5	0.840	-0.734	-1.260
H6	-1.747	-1.237	0.000
H7	1.933	1.470	0.000
H8	0.490	1.980	-0.885
H9	0.490	1.980	0.885
H10	1.934	-0.759	1.283
H11	1.934	-0.759	-1.283
H12	0.489	-0.230	2.162
H13	0.482	-1.765	1.287
H14	0.489	-0.230	-2.162
H15	0.482	-1.765	-1.287

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8779	1.5324	1.5307	1.5307	2.4375	2.1597	2.1814	2.1814	2.1651	2.1651	2.1768	2.1798	2.1768	2.1798
S2	1.8779		2.7155	2.7968	2.7968	1.3513	3.7126	2.8915	2.8915	3.7783	3.7783	2.9661	3.0172	2.9661	3.0172
C3	1.5324	2.7155		2.5171	2.5171	3.7263	1.0931	1.0915	1.0915	2.7755	2.7755	2.7575	3.4770	2.7575	3.4770
C4	1.5307	2.7968	2.5171		2.5205	2.9209	2.7635	3.4766	2.7613	1.0948	2.7686	1.0904	1.0919	3.4766	2.7714
C5	1.5307	2.7968	2.5171	2.5205		2.9209	2.7635	2.7613	3.4766	2.7686	1.0948	3.4766	2.7714	1.0904	1.0919
H6	2.4375	1.3513	3.7263	2.9209	2.9209		4.5677	4.0166	4.0166	3.9271	3.9271	3.2690	2.6271	3.2690	2.6271
H7	2.1597	3.7126	1.0931	2.7635	2.7635	4.5677		1.7677	1.7677	2.5718	2.5718	3.1059	3.7714	3.1059	3.7714
H8	2.1814	2.8915	1.0915	3.4766	2.7613	4.0166	1.7677		1.7703	3.7799	3.1218	3.7639	4.3289	2.5521	3.7660
H9	2.1814	2.8915	1.0915	2.7613	3.4766	4.0166	1.7677	1.7703		3.1218	3.7799	2.5521	3.7660	3.7639	4.3289
H10	2.1651	3.7783	2.7755	1.0948	2.7686	3.9271	2.5718	3.7799	3.1218		2.5656	1.7721	1.7663	3.7726	3.1183
H11	2.1651	3.7783	2.7755	2.7686	1.0948	3.9271	2.5718	3.1218	3.7799	2.5656		3.7726	3.1183	1.7721	1.7663
H12	2.1768	2.9661	2.7575	1.0904	3.4766	3.2690	3.1059	3.7639	2.5521	1.7721	3.7726		1.7664	4.3235	3.7748
H13	2.1798	3.0172	3.4770	1.0919	2.7714	2.6271	3.7714	4.3289	3.7660	1.7663	3.1183	1.7664		3.7748	2.5741
H14	2.1768	2.9661	2.7575	3.4766	1.0904	3.2690	3.1059	2.5521	3.7639	3.7726	1.7721	4.3235	3.7748		1.7664
H15	2.1798	3.0172	3.4770	2.7714	1.0919	2.6271	3.7714	3.7660	4.3289	3.1183	1.7663	3.7748	2.5741	1.7664

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.664	C1	C3	H7	109.554
C1	C3	H8	111.363	C1	C3	H9	111.363
C1	C4	H10	109.989	C1	C4	H12	111.189
C1	C4	H13	111.338	C1	C5	H11	109.989
C1	C5	H14	111.189	C1	C5	H15	111.338
S2	C1	C3	105.099	S2	C1	C4	109.855
S2	C1	C5	109.855	C3	C1	C4	110.521
C3	C1	C5	110.521	C4	C1	C5	110.839
H7	C3	H8	108.035	H7	C3	H9	108.035
H8	C3	H9	108.375	H10	C4	H12	108.376
H10	C4	H13	107.751	H11	C5	H14	108.376
H11	C5	H15	107.751	H12	C4	H13	108.080
H14	C5	H15	108.080

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

using model chemistry: B3LYPultrafine/TZVP

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	-0.033
2	S	-0.121
3	C	-0.378
4	C	-0.332
5	C	-0.332
6	H	0.073
7	H	0.119
8	H	0.138
9	H	0.138
10	H	0.109
11	H	0.109
12	H	0.137
13	H	0.118
14	H	0.137
15	H	0.118

	x	y	z	Total
	1.559	-0.766	0.000	1.737
CHELPG
AIM
ESP

	x	y	z
x	11.352	0.093	0.000
y	0.093	9.738	0.000
z	0.000	0.000	9.104

<r²>	166.714
(<r²>)^1/2	12.912

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

using model chemistry: B3LYPultrafine/TZVP

States and conformations

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