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	hartrees
Energy at 0K	-556.503356
Energy at 298.15K	-556.514086
HF Energy	-556.503356
Nuclear repulsion energy	242.633265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3030	22.15
2	A'	3157	3011	23.99
3	A'	3145	3000	43.30
4	A'	3072	2930	24.75
5	A'	3063	2921	34.55
6	A'	2547	2429	48.74
7	A'	1555	1483	13.13
8	A'	1541	1470	13.33
9	A'	1530	1459	1.34
10	A'	1470	1402	2.43
11	A'	1446	1379	21.92
12	A'	1299	1239	1.80
13	A'	1226	1169	58.69
14	A'	1081	1030	1.65
15	A'	971	926	1.04
16	A'	851	812	4.80
17	A'	831	792	5.46
18	A'	566	540	11.50
19	A'	382	365	1.75
20	A'	360	344	0.87
21	A'	286	273	0.77
22	A'	272	259	1.35
23	A"	3177	3030	30.17
24	A"	3173	3027	0.08
25	A"	3141	2996	0.97
26	A"	3060	2918	17.98
27	A"	1544	1472	10.42
28	A"	1528	1457	1.31
29	A"	1518	1448	0.00
30	A"	1446	1379	18.77
31	A"	1292	1232	7.59
32	A"	1073	1024	0.03
33	A"	999	953	0.02
34	A"	966	921	0.75
35	A"	393	374	1.00
36	A"	297	283	8.35
37	A"	272	260	0.07
38	A"	256	244	15.35
39	A"	224	214	5.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.383	-0.007	0.000
S2	-1.531	0.091	0.000
C3	0.845	1.448	0.000
C4	0.845	-0.731	1.260
C5	0.845	-0.731	-1.260
H6	-1.748	-1.266	0.000
H7	1.939	1.481	0.000
H8	0.487	1.975	-0.887
H9	0.487	1.975	0.887
H10	1.940	-0.753	1.291
H11	1.940	-0.753	-1.291
H12	0.482	-0.227	2.156
H13	0.488	-1.765	1.277
H14	0.482	-0.227	-2.156
H15	0.488	-1.765	-1.277

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9166	1.5265	1.5250	1.5250	2.4753	2.1527	2.1739	2.1739	2.1564	2.1564	2.1697	2.1756	2.1697	2.1756
S2	1.9166		2.7368	2.8123	2.8123	1.3734	3.7385	2.9001	2.9001	3.7988	3.7988	2.9666	3.0252	2.9666	3.0252
C3	1.5265	2.7368		2.5174	2.5174	3.7537	1.0946	1.0921	1.0921	2.7773	2.7773	2.7546	3.4758	2.7546	3.4758
C4	1.5250	2.8123	2.5174		2.5193	2.9322	2.7707	3.4731	2.7558	1.0957	2.7763	1.0913	1.0934	3.4721	2.7624
C5	1.5250	2.8123	2.5174	2.5193		2.9322	2.7707	2.7558	3.4731	2.7763	1.0957	3.4721	2.7624	1.0913	1.0934
H6	2.4753	1.3734	3.7537	2.9322	2.9322		4.5978	4.0355	4.0355	3.9415	3.9415	3.2711	2.6235	3.2711	2.6235
H7	2.1527	3.7385	1.0946	2.7707	2.7707	4.5978		1.7723	1.7723	2.5804	2.5804	3.1129	3.7774	3.1129	3.7774
H8	2.1739	2.9001	1.0921	3.4731	2.7558	4.0355	1.7723		1.7734	3.7819	3.1181	3.7563	4.3210	2.5420	3.7605
H9	2.1739	2.9001	1.0921	2.7558	3.4731	4.0355	1.7723	1.7734		3.1181	3.7819	2.5420	3.7605	3.7563	4.3210
H10	2.1564	3.7988	2.7773	1.0957	2.7763	3.9415	2.5804	3.7819	3.1181		2.5829	1.7757	1.7695	3.7805	3.1191
H11	2.1564	3.7988	2.7773	2.7763	1.0957	3.9415	2.5804	3.1181	3.7819	2.5829		3.7805	3.1191	1.7757	1.7695
H12	2.1697	2.9666	2.7546	1.0913	3.4721	3.2711	3.1129	3.7563	2.5420	1.7757	3.7805		1.7714	4.3126	3.7622
H13	2.1756	3.0252	3.4758	1.0934	2.7624	2.6235	3.7774	4.3210	3.7605	1.7695	3.1191	1.7714		3.7622	2.5544
H14	2.1697	2.9666	2.7546	3.4721	1.0913	3.2711	3.1129	2.5420	3.7563	3.7805	1.7757	4.3126	3.7622		1.7714
H15	2.1756	3.0252	3.4758	2.7624	1.0934	2.6235	3.7774	3.7605	4.3210	3.1191	1.7695	3.7622	2.5544	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.186	C1	C3	H7	109.323
C1	C3	H8	111.145	C1	C3	H9	111.145
C1	C4	H10	109.655	C1	C4	H12	110.977
C1	C4	H13	111.316	C1	C5	H11	109.655
C1	C5	H14	110.977	C1	C5	H15	111.316
S2	C1	C3	104.714	S2	C1	C4	109.074
S2	C1	C5	109.074	C3	C1	C4	111.172
C3	C1	C5	111.172	C4	C1	C5	111.385
H7	C3	H8	108.286	H7	C3	H9	108.286
H8	C3	H9	108.567	H10	C4	H12	108.571
H10	C4	H13	107.863	H11	C5	H14	108.571
H11	C5	H15	107.863	H12	C4	H13	108.364
H14	C5	H15	108.364

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

using model chemistry: B1B95/6-31G

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	-0.291
2	S	0.011
3	C	-0.429
4	C	-0.415
5	C	-0.415
6	H	0.047
7	H	0.161
8	H	0.175
9	H	0.175
10	H	0.158
11	H	0.158
12	H	0.178
13	H	0.155
14	H	0.178
15	H	0.155

	x	y	z	Total
	1.997	-1.043	0.000	2.253
CHELPG
AIM
ESP

	x	y	z
x	10.093	0.195	0.000
y	0.195	8.430	0.000
z	0.000	0.000	7.474

<r²>	167.373
(<r²>)^1/2	12.937

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

using model chemistry: B1B95/6-31G

States and conformations

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