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	hartrees
Energy at 0K	-554.731866
Energy at 298.15K	-554.742363
HF Energy	-554.731866
Nuclear repulsion energy	245.583584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3049	12.35
2	A'	3058	3034	11.21
3	A'	3044	3020	30.60
4	A'	2967	2944	14.56
5	A'	2958	2934	27.37
6	A'	2607	2586	6.59
7	A'	1406	1395	9.71
8	A'	1392	1381	9.88
9	A'	1373	1362	0.66
10	A'	1328	1317	4.42
11	A'	1309	1298	23.96
12	A'	1224	1214	0.35
13	A'	1138	1129	41.10
14	A'	998	990	2.38
15	A'	914	906	0.30
16	A'	850	843	1.35
17	A'	822	816	2.46
18	A'	591	587	3.72
19	A'	368	365	1.08
20	A'	352	349	0.38
21	A'	284	282	0.21
22	A'	269	267	0.76
23	A"	3072	3048	8.14
24	A"	3067	3043	6.24
25	A"	3041	3017	0.12
26	A"	2954	2931	14.36
27	A"	1396	1385	7.13
28	A"	1367	1357	0.36
29	A"	1357	1346	0.01
30	A"	1308	1298	26.15
31	A"	1217	1207	1.62
32	A"	995	987	0.73
33	A"	903	896	0.56
34	A"	901	894	0.14
35	A"	379	376	0.83
36	A"	291	289	3.18
37	A"	271	269	0.02
38	A"	237	235	4.67
39	A"	189	187	10.81

Atom	x (Å)	y (Å)	z (Å)
C1	0.351	-0.012	0.000
S2	-1.490	0.099	0.000
C3	0.825	1.427	0.000
C4	0.825	-0.726	1.246
C5	0.825	-0.726	-1.246
H6	-1.706	-1.253	0.000
H7	1.936	1.453	0.000
H8	0.467	1.968	-0.900
H9	0.467	1.968	0.900
H10	1.937	-0.750	1.273
H11	1.937	-0.750	-1.273
H12	0.460	-0.217	2.161
H13	0.465	-1.777	1.269
H14	0.460	-0.217	-2.161
H15	0.465	-1.777	-1.269

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8441	1.5149	1.5125	1.5125	2.4021	2.1583	2.1785	2.1785	2.1639	2.1639	2.1730	2.1763	2.1730	2.1763
S2	1.8441		2.6688	2.7554	2.7554	1.3692	3.6837	2.8524	2.8524	3.7533	3.7533	2.9273	2.9912	2.9273	2.9912
C3	1.5149	2.6688		2.4877	2.4877	3.6861	1.1112	1.1099	1.1099	2.7559	2.7559	2.7393	3.4642	2.7393	3.4642
C4	1.5125	2.7554	2.4877		2.4920	2.8695	2.7451	3.4635	2.7403	1.1131	2.7539	1.1086	1.1104	3.4636	2.7489
C5	1.5125	2.7554	2.4877	2.4920		2.8695	2.7451	2.7403	3.4635	2.7539	1.1131	3.4636	2.7489	1.1086	1.1104
H6	2.4021	1.3692	3.6861	2.8695	2.8695		4.5369	3.9888	3.9888	3.8919	3.8919	3.2297	2.5680	3.2297	2.5680
H7	2.1583	3.6837	1.1112	2.7451	2.7451	4.5369		1.7981	1.7981	2.5439	2.5439	3.1041	3.7686	3.1041	3.7686
H8	2.1785	2.8524	1.1099	3.4635	2.7403	3.9888	1.7981		1.8005	3.7779	3.1126	3.7609	4.3277	2.5228	3.7630
H9	2.1785	2.8524	1.1099	2.7403	3.4635	3.9888	1.7981	1.8005		3.1126	3.7779	2.5228	3.7630	3.7609	4.3277
H10	2.1639	3.7533	2.7559	1.1131	2.7539	3.8919	2.5439	3.7779	3.1126		2.5462	1.8040	1.7953	3.7758	3.1119
H11	2.1639	3.7533	2.7559	2.7539	1.1131	3.8919	2.5439	3.1126	3.7779	2.5462		3.7758	3.1119	1.8040	1.7953
H12	2.1730	2.9273	2.7393	1.1086	3.4636	3.2297	3.1041	3.7609	2.5228	1.8040	3.7758		1.7964	4.3210	3.7672
H13	2.1763	2.9912	3.4642	1.1104	2.7489	2.5680	3.7686	4.3277	3.7630	1.7953	3.1119	1.7964		3.7672	2.5375
H14	2.1730	2.9273	2.7393	3.4636	1.1086	3.2297	3.1041	2.5228	3.7609	3.7758	1.8040	4.3210	3.7672		1.7964
H15	2.1763	2.9912	3.4642	2.7489	1.1104	2.5680	3.7686	3.7630	4.3277	3.1119	1.7953	3.7672	2.5375	1.7964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.622	C1	C3	H7	109.585
C1	C3	H8	111.255	C1	C3	H9	111.255
C1	C4	H10	110.076	C1	C4	H12	111.060
C1	C4	H13	111.218	C1	C5	H11	110.076
C1	C5	H14	111.060	C1	C5	H15	111.218
S2	C1	C3	104.799	S2	C1	C4	109.955
S2	C1	C5	109.955	C3	C1	C4	110.516
C3	C1	C5	110.516	C4	C1	C5	110.933
H7	C3	H8	108.113	H7	C3	H9	108.113
H8	C3	H9	108.412	H10	C4	H12	108.584
H10	C4	H13	107.692	H11	C5	H14	108.584
H11	C5	H15	107.692	H12	C4	H13	108.101
H14	C5	H15	108.101

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

using model chemistry: SVWN/cc-pVDZ

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	-0.389
2	S	-0.097
3	C	-0.075
4	C	-0.054
5	C	-0.054
6	H	0.096
7	H	0.065
8	H	0.071
9	H	0.071
10	H	0.059
11	H	0.059
12	H	0.069
13	H	0.055
14	H	0.069
15	H	0.055

	x	y	z	Total
	1.393	-0.759	0.000	1.587
CHELPG
AIM
ESP

	x	y	z
x	10.626	0.203	0.000
y	0.203	9.460	0.000
z	0.000	0.000	8.608

<r²>	163.301
(<r²>)^1/2	12.779

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

using model chemistry: SVWN/cc-pVDZ

States and conformations

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