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	hartrees
Energy at 0K	-556.664601
Energy at 298.15K	-556.675323
HF Energy	-556.664601
Nuclear repulsion energy	243.176813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3125	3008	27.81
2	A'	3107	2991	31.11
3	A'	3097	2981	43.85
4	A'	3039	2926	30.07
5	A'	3029	2916	41.93
6	A'	2673	2573	13.99
7	A'	1521	1464	9.75
8	A'	1506	1450	11.16
9	A'	1493	1437	0.18
10	A'	1438	1384	0.91
11	A'	1408	1356	10.39
12	A'	1254	1207	1.15
13	A'	1196	1151	45.78
14	A'	1062	1022	1.60
15	A'	943	908	0.61
16	A'	871	838	4.33
17	A'	817	786	2.63
18	A'	577	556	7.13
19	A'	396	382	1.28
20	A'	366	352	0.38
21	A'	298	287	0.34
22	A'	283	272	0.79
23	A"	3123	3007	27.51
24	A"	3118	3002	6.60
25	A"	3092	2976	1.23
26	A"	3025	2912	22.48
27	A"	1508	1451	10.07
28	A"	1489	1433	0.14
29	A"	1481	1426	0.00
30	A"	1408	1356	11.16
31	A"	1241	1195	3.77
32	A"	1049	1010	0.08
33	A"	972	936	0.02
34	A"	934	899	0.06
35	A"	402	387	0.44
36	A"	300	289	1.62
37	A"	280	270	0.00
38	A"	247	237	3.59
39	A"	198	190	13.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.355	-0.009	0.000
S2	-1.516	0.094	0.000
C3	0.840	1.450	0.000
C4	0.840	-0.736	1.264
C5	0.840	-0.736	-1.264
H6	-1.747	-1.235	0.000
H7	1.936	1.471	0.000
H8	0.491	1.987	-0.888
H9	0.491	1.987	0.888
H10	1.938	-0.759	1.284
H11	1.938	-0.759	-1.284
H12	0.489	-0.233	2.169
H13	0.485	-1.771	1.290
H14	0.489	-0.233	-2.169
H15	0.485	-1.771	-1.290

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8738	1.5374	1.5360	1.5360	2.4342	2.1658	2.1885	2.1885	2.1709	2.1709	2.1845	2.1877	2.1845	2.1877
S2	1.8738		2.7180	2.7990	2.7990	1.3492	3.7164	2.8977	2.8977	3.7814	3.7814	2.9712	3.0239	2.9712	3.0239
C3	1.5374	2.7180		2.5244	2.5244	3.7289	1.0962	1.0947	1.0947	2.7801	2.7801	2.7673	3.4879	2.7673	3.4879
C4	1.5360	2.7990	2.5244		2.5273	2.9227	2.7693	3.4873	2.7701	1.0978	2.7740	1.0936	1.0953	3.4870	2.7786
C5	1.5360	2.7990	2.5244	2.5273		2.9227	2.7693	2.7701	3.4873	2.7740	1.0978	3.4870	2.7786	1.0936	1.0953
H6	2.4342	1.3492	3.7289	2.9227	2.9227		4.5711	4.0223	4.0223	3.9313	3.9313	3.2727	2.6332	3.2727	2.6332
H7	2.1658	3.7164	1.0962	2.7693	2.7693	4.5711		1.7727	1.7727	2.5730	2.5730	3.1149	3.7796	3.1149	3.7796
H8	2.1885	2.8977	1.0947	3.4873	2.7701	4.0223	1.7727		1.7757	3.7874	3.1280	3.7773	4.3433	2.5623	3.7793
H9	2.1885	2.8977	1.0947	2.7701	3.4873	4.0223	1.7727	1.7757		3.1280	3.7874	2.5623	3.7793	3.7773	4.3433
H10	2.1709	3.7814	2.7801	1.0978	2.7740	3.9313	2.5730	3.7874	3.1280		2.5678	1.7773	1.7711	3.7812	3.1244
H11	2.1709	3.7814	2.7801	2.7740	1.0978	3.9313	2.5730	3.1280	3.7874	2.5678		3.7812	3.1244	1.7773	1.7711
H12	2.1845	2.9712	2.7673	1.0936	3.4870	3.2727	3.1149	3.7773	2.5623	1.7773	3.7812		1.7720	4.3378	3.7858
H13	2.1877	3.0239	3.4879	1.0953	2.7786	2.6332	3.7796	4.3433	3.7793	1.7711	3.1244	1.7720		3.7858	2.5801
H14	2.1845	2.9712	2.7673	3.4870	1.0936	3.2727	3.1149	2.5623	3.7773	3.7812	1.7773	4.3378	3.7858		1.7720
H15	2.1877	3.0239	3.4879	2.7786	1.0953	2.6332	3.7796	3.7793	4.3433	3.1244	1.7711	3.7858	2.5801	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.743	C1	C3	H7	109.508
C1	C3	H8	111.394	C1	C3	H9	111.394
C1	C4	H10	109.904	C1	C4	H12	111.226
C1	C4	H13	111.383	C1	C5	H11	109.904
C1	C5	H14	111.226	C1	C5	H15	111.383
S2	C1	C3	105.225	S2	C1	C4	109.943
S2	C1	C5	109.943	C3	C1	C4	110.445
C3	C1	C5	110.445	C4	C1	C5	110.705
H7	C3	H8	108.016	H7	C3	H9	108.016
H8	C3	H9	108.395	H10	C4	H12	108.389
H10	C4	H13	107.716	H11	C5	H14	108.389
H11	C5	H15	107.716	H12	C4	H13	108.103
H14	C5	H15	108.103

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

using model chemistry: B3LYPultrafine/6-31+G**

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	0.162
2	S	-0.037
3	C	-0.492
4	C	-0.541
5	C	-0.541
6	H	0.050
7	H	0.155
8	H	0.162
9	H	0.162
10	H	0.147
11	H	0.147
12	H	0.164
13	H	0.149
14	H	0.164
15	H	0.149

	x	y	z	Total
	1.667	-0.800	0.000	1.849
CHELPG
AIM
ESP

	x	y	z
x	11.436	0.081	0.000
y	0.081	9.825	0.000
z	0.000	0.000	9.833

<r²>	167.321
(<r²>)^1/2	12.935

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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