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	hartrees
Energy at 0K	-554.795524
Energy at 298.15K	-554.806103
HF Energy	-554.795524
Nuclear repulsion energy	246.379798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3021	13.99
2	A'	3043	3006	14.09
3	A'	3031	2994	32.43
4	A'	2963	2926	14.60
5	A'	2954	2918	27.71
6	A'	2606	2574	4.76
7	A'	1434	1417	12.68
8	A'	1421	1403	14.25
9	A'	1402	1385	1.24
10	A'	1352	1336	5.19
11	A'	1326	1310	30.41
12	A'	1231	1216	0.09
13	A'	1151	1137	46.05
14	A'	1011	999	3.02
15	A'	921	910	0.41
16	A'	853	843	3.19
17	A'	826	816	2.48
18	A'	593	586	4.33
19	A'	373	368	1.18
20	A'	357	352	0.32
21	A'	290	286	0.22
22	A'	274	270	0.85
23	A"	3057	3019	10.18
24	A"	3052	3014	5.48
25	A"	3027	2990	0.13
26	A"	2950	2914	13.29
27	A"	1424	1407	10.87
28	A"	1397	1380	0.57
29	A"	1388	1371	0.10
30	A"	1326	1309	30.06
31	A"	1222	1207	1.50
32	A"	1007	995	0.89
33	A"	918	907	0.07
34	A"	912	901	0.68
35	A"	385	380	0.38
36	A"	297	293	2.75
37	A"	276	272	0.01
38	A"	237	234	3.36
39	A"	194	191	13.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	-0.011	0.000
S2	-1.486	0.097	0.000
C3	0.823	1.425	0.000
C4	0.823	-0.725	1.244
C5	0.823	-0.725	-1.244
H6	-1.700	-1.247	0.000
H7	1.926	1.448	0.000
H8	0.469	1.962	-0.894
H9	0.469	1.962	0.894
H10	1.927	-0.748	1.267
H11	1.927	-0.748	-1.267
H12	0.463	-0.216	2.151
H13	0.464	-1.766	1.268
H14	0.463	-0.216	-2.151
H15	0.464	-1.766	-1.268

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8385	1.5123	1.5100	1.5100	2.3929	2.1482	2.1698	2.1698	2.1538	2.1538	2.1638	2.1683	2.1638	2.1683
S2	1.8385		2.6639	2.7487	2.7487	1.3605	3.6697	2.8460	2.8460	3.7379	3.7379	2.9200	2.9804	2.9200	2.9804
C3	1.5123	2.6639		2.4832	2.4832	3.6748	1.1028	1.1017	1.1017	2.7468	2.7468	2.7294	3.4525	2.7294	3.4525
C4	1.5100	2.7487	2.4832		2.4873	2.8614	2.7353	3.4516	2.7324	1.1046	2.7429	1.1005	1.1021	3.4513	2.7431
C5	1.5100	2.7487	2.4832	2.4873		2.8614	2.7353	2.7324	3.4516	2.7429	1.1046	3.4513	2.7431	1.1005	1.1021
H6	2.3929	1.3605	3.6748	2.8614	2.8614		4.5176	3.9748	3.9748	3.8748	3.8748	3.2202	2.5617	3.2202	2.5617
H7	2.1482	3.6697	1.1028	2.7353	2.7353	4.5176		1.7852	1.7852	2.5350	2.5350	3.0878	3.7518	3.0878	3.7518
H8	2.1698	2.8460	1.1017	3.4516	2.7324	3.9748	1.7852		1.7882	3.7606	3.1001	3.7441	4.3100	2.5150	3.7470
H9	2.1698	2.8460	1.1017	2.7324	3.4516	3.9748	1.7852	1.7882		3.1001	3.7606	2.5150	3.7470	3.7441	4.3100
H10	2.1538	3.7379	2.7468	1.1046	2.7429	3.8748	2.5350	3.7606	3.1001		2.5341	1.7908	1.7830	3.7561	3.0997
H11	2.1538	3.7379	2.7468	2.7429	1.1046	3.8748	2.5350	3.1001	3.7606	2.5341		3.7561	3.0997	1.7908	1.7830
H12	2.1638	2.9200	2.7294	1.1005	3.4513	3.2202	3.0878	3.7441	2.5150	1.7908	3.7561		1.7834	4.3020	3.7543
H13	2.1683	2.9804	3.4525	1.1021	2.7431	2.5617	3.7518	4.3100	3.7470	1.7830	3.0997	1.7834		3.7543	2.5369
H14	2.1638	2.9200	2.7294	3.4513	1.1005	3.2202	3.0878	2.5150	3.7441	3.7561	1.7908	4.3020	3.7543		1.7834
H15	2.1683	2.9804	3.4525	2.7431	1.1021	2.5617	3.7518	3.7470	4.3100	3.0997	1.7830	3.7543	2.5369	1.7834

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	95.678	C1	C3	H7	109.469
C1	C3	H8	111.241	C1	C3	H9	111.241
C1	C4	H10	109.952	C1	C4	H12	110.994
C1	C4	H13	111.256	C1	C5	H11	109.952
C1	C5	H14	110.994	C1	C5	H15	111.256
S2	C1	C3	104.891	S2	C1	C4	109.953
S2	C1	C5	109.953	C3	C1	C4	110.496
C3	C1	C5	110.496	C4	C1	C5	110.891
H7	C3	H8	108.147	H7	C3	H9	108.147
H8	C3	H9	108.493	H10	C4	H12	108.604
H10	C4	H13	107.800	H11	C5	H14	108.604
H11	C5	H15	107.800	H12	C4	H13	108.133
H14	C5	H15	108.133

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

using model chemistry: LSDA/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	-0.488
2	S	-0.015
3	C	-0.374
4	C	-0.329
5	C	-0.329
6	H	0.092
7	H	0.155
8	H	0.172
9	H	0.172
10	H	0.146
11	H	0.146
12	H	0.174
13	H	0.151
14	H	0.174
15	H	0.151

	x	y	z	Total
	1.640	-0.837	0.000	1.841
CHELPG
AIM
ESP

	x	y	z
x	11.416	0.037	0.000
y	0.037	9.842	0.000
z	0.000	0.000	9.182

<r²>	163.037
(<r²>)^1/2	12.769

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

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

States and conformations

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