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	hartrees
Energy at 0K	-550.353429
Energy at 298.15K	-550.363768
HF Energy	-550.353429
Nuclear repulsion energy	241.158320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3478	3104	3.01
2	A'	3476	3102	2.12
3	A'	3468	3095	4.51
4	A'	3307	2951	2.76
5	A'	3301	2946	3.34
6	A'	2956	2638	30.71
7	A'	1694	1511	3.74
8	A'	1688	1507	4.20
9	A'	1681	1500	0.45
10	A'	1586	1416	0.10
11	A'	1563	1394	0.91
12	A'	1369	1222	5.50
13	A'	1338	1194	40.53
14	A'	1149	1026	3.70
15	A'	1040	928	5.69
16	A'	997	890	1.04
17	A'	909	811	0.03
18	A'	664	592	0.14
19	A'	397	355	0.33
20	A'	372	332	0.08
21	A'	289	258	0.51
22	A'	250	223	0.07
23	A"	3479	3105	2.84
24	A"	3476	3102	0.27
25	A"	3466	3093	0.13
26	A"	3300	2945	3.13
27	A"	1689	1508	2.79
28	A"	1680	1499	0.09
29	A"	1677	1497	0.02
30	A"	1562	1394	0.45
31	A"	1341	1197	17.57
32	A"	1126	1005	0.12
33	A"	1055	941	0.00
34	A"	1008	899	0.54
35	A"	402	359	0.19
36	A"	300	267	2.17
37	A"	250	223	0.47
38	A"	245	218	7.23
39	A"	210	187	2.03

Atom	x (Å)	y (Å)	z (Å)
C1	0.326	-0.002	0.000
S2	-1.525	0.085	0.000
C3	0.850	1.474	0.000
C4	0.850	-0.741	1.280
C5	0.850	-0.741	-1.280
H6	-1.686	-1.268	0.000
H7	1.951	1.487	0.000
H8	0.497	2.012	-0.893
H9	0.497	2.012	0.893
H10	1.952	-0.753	1.291
H11	1.952	-0.753	-1.291
H12	0.498	-0.235	2.192
H13	0.495	-1.783	1.301
H14	0.498	-0.235	-2.192
H15	0.495	-1.783	-1.301

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8533	1.5662	1.5684	1.5684	2.3773	2.2036	2.2096	2.2096	2.2079	2.2079	2.2109	2.2129	2.2109	2.2129
S2	1.8533		2.7520	2.8220	2.8220	1.3621	3.7483	2.9328	2.9328	3.8026	3.8026	3.0002	3.0440	3.0002	3.0440
C3	1.5662	2.7520		2.5587	2.5587	3.7351	1.1009	1.1009	1.1009	2.8005	2.8005	2.8018	3.5260	2.8018	3.5260
C4	1.5684	2.8220	2.5587		2.5597	2.8893	2.7953	3.5254	2.8028	1.1017	2.7968	1.1007	1.1013	3.5259	2.8061
C5	1.5684	2.8220	2.5587	2.5597		2.8893	2.7953	2.8028	3.5254	2.7968	1.1017	3.5259	2.8061	1.1007	1.1013
H6	2.3773	1.3621	3.7351	2.8893	2.8893		4.5624	4.0398	4.0398	3.8943	3.8943	3.2621	2.5917	3.2621	2.5917
H7	2.2036	3.7483	1.1009	2.7953	2.7953	4.5624		1.7857	1.7857	2.5854	2.5854	3.1431	3.8088	3.1431	3.8088
H8	2.2096	2.9328	1.1009	3.5254	2.8028	4.0398	1.7857		1.7864	3.8125	3.1502	3.8168	4.3844	2.5956	3.8175
H9	2.2096	2.9328	1.1009	2.8028	3.5254	4.0398	1.7857	1.7864		3.1502	3.8125	2.5956	3.8175	3.8168	4.3844
H10	2.2079	3.8026	2.8005	1.1017	2.7968	3.8943	2.5854	3.8125	3.1502		2.5817	1.7868	1.7842	3.8092	3.1468
H11	2.2079	3.8026	2.8005	2.7968	1.1017	3.8943	2.5854	3.1502	3.8125	2.5817		3.8092	3.1468	1.7868	1.7842
H12	2.2109	3.0002	2.8018	1.1007	3.5259	3.2621	3.1431	3.8168	2.5956	1.7868	3.8092		1.7861	4.3835	3.8207
H13	2.2129	3.0440	3.5260	1.1013	2.8061	2.5917	3.8088	4.3844	3.8175	1.7842	3.1468	1.7861		3.8207	2.6025
H14	2.2109	3.0002	2.8018	3.5259	1.1007	3.2621	3.1431	2.5956	3.8168	3.8092	1.7868	4.3835	3.8207		1.7861
H15	2.2129	3.0440	3.5260	2.8061	1.1013	2.5917	3.8088	3.8175	4.3844	3.1468	1.7842	3.8207	2.6025	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	94.105	C1	C3	H7	110.196
C1	C3	H8	110.670	C1	C3	H9	110.670
C1	C4	H10	110.339	C1	C4	H12	110.631
C1	C4	H13	110.755	C1	C5	H11	110.339
C1	C5	H14	110.631	C1	C5	H15	110.755
S2	C1	C3	106.878	S2	C1	C4	110.849
S2	C1	C5	110.849	C3	C1	C4	109.423
C3	C1	C5	109.423	C4	C1	C5	109.373
H7	C3	H8	108.389	H7	C3	H9	108.389
H8	C3	H9	108.455	H10	C4	H12	108.449
H10	C4	H13	108.172	H11	C5	H14	108.449
H11	C5	H15	108.172	H12	C4	H13	108.413
H14	C5	H15	108.413

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

using model chemistry: B3LYP/STO-3G

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	-0.039
2	S	0.081
3	C	-0.221
4	C	-0.221
5	C	-0.221
6	H	-0.030
7	H	0.073
8	H	0.074
9	H	0.074
10	H	0.072
11	H	0.072
12	H	0.074
13	H	0.069
14	H	0.074
15	H	0.069

	x	y	z	Total
	0.707	-0.582	0.000	0.916
CHELPG
AIM
ESP

	x	y	z
x	5.104	0.265	0.000
y	0.265	4.474	0.000
z	0.000	0.000	3.523

<r²>	166.802
(<r²>)^1/2	12.915

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

using model chemistry: B3LYP/STO-3G

States and conformations

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