CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-595.936496
Energy at 298.15K	-595.949221
Nuclear repulsion energy	324.633534

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3041	5.63
2	A	3158	3027	23.37
3	A	3143	3012	23.53
4	A	3134	3003	35.31
5	A	3064	2936	26.47
6	A	3057	2930	30.54
7	A	3052	2925	23.84
8	A	1494	1431	9.05
9	A	1477	1415	9.99
10	A	1463	1402	3.10
11	A	1456	1395	7.19
12	A	1408	1349	3.16
13	A	1382	1325	8.72
14	A	1331	1276	1.79
15	A	1254	1202	0.85
16	A	1190	1141	47.61
17	A	1042	999	2.91
18	A	961	921	7.75
19	A	947	908	1.03
20	A	837	802	0.25
21	A	744	713	0.69
22	A	592	567	3.59
23	A	421	403	0.03
24	A	362	347	0.65
25	A	317	304	0.00
26	A	277	266	0.03
27	A	218	209	0.38
28	A	3163	3031	6.74
29	A	3157	3025	21.66
30	A	3153	3022	6.79
31	A	3130	3000	1.98
32	A	3049	2922	20.05
33	A	1479	1417	2.73
34	A	1460	1399	2.59
35	A	1451	1390	3.46
36	A	1439	1379	4.66
37	A	1382	1325	10.25
38	A	1248	1196	4.60
39	A	1034	991	0.13
40	A	961	921	3.08
41	A	953	914	0.04
42	A	938	899	0.40
43	A	399	382	0.41
44	A	303	290	0.76
45	A	273	262	0.15
46	A	226	217	0.05
47	A	169	162	0.96
48	A	55	53	1.64

Unscaled Zero Point Vibrational Energy (zpe) 35187.4 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 33720.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/cc-pVDZ

A	B	C
0.12523	0.07051	0.06506

See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.733	-1.023	0.000
C2	0.000	0.683	0.000
C3	-1.218	1.606	0.000
C4	0.717	-2.109	0.000
H5	0.318	-3.132	0.000
H6	-0.889	2.657	0.000
C7	0.834	0.913	1.257
C8	0.834	0.913	-1.257
H9	1.333	-1.979	0.900
H10	1.333	-1.979	-0.900
H11	0.237	0.744	-2.164
H12	0.237	0.744	2.164
H13	1.208	1.950	1.277
H14	1.208	1.950	-1.277
H15	1.711	0.250	1.294
H16	1.711	0.250	-1.294
H17	-1.841	1.443	-0.891
H18	-1.841	1.443	0.891

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8568	2.6742	1.8108	2.3564	3.6836	2.7904	2.7904	2.4474	2.4474	2.9572	2.9572	3.7731	3.7731	3.0445	3.0445	2.8467	2.8467
C2	1.8568		1.5287	2.8821	3.8282	2.1651	1.5264	1.5264	3.1094	3.1094	2.1776	2.1776	2.1668	2.1668	2.1883	2.1883	2.1820	2.1820
C3	2.6742	1.5287		4.1888	4.9816	1.1008	2.5047	2.5047	4.4910	4.4910	2.7465	2.7465	2.7629	2.7629	3.4773	3.4773	1.0994	1.0994
C4	1.8108	2.8821	4.1888		1.0981	5.0290	3.2752	3.2752	1.0986	1.0986	3.6124	3.6124	4.2831	4.2831	2.8688	2.8688	4.4665	4.4665
H5	2.3564	3.8282	4.9816	1.0981		5.9137	4.2675	4.2675	1.7807	1.7807	4.4398	4.4398	5.3150	5.3150	3.8803	3.8803	5.1370	5.1370
H6	3.6836	2.1651	1.1008	5.0290	5.9137		2.7553	2.7553	5.2186	5.2186	3.1000	3.1000	2.5549	2.5549	3.7716	3.7716	1.7816	1.7816
C7	2.7904	1.5264	2.5047	3.2752	4.2675	2.7553		2.5149	2.9558	3.6419	3.4772	1.0987	1.1023	2.7637	1.0995	2.7781	3.4718	2.7517
C8	2.7904	1.5264	2.5047	3.2752	4.2675	2.7553	2.5149		3.6419	2.9558	1.0987	3.4772	2.7637	1.1023	2.7781	1.0995	2.7517	3.4718
H9	2.4474	3.1094	4.4910	1.0986	1.7807	5.2186	2.9558	3.6419		1.7999	4.2425	3.1952	3.9483	4.4928	2.2948	3.1504	4.9987	4.6669
H10	2.4474	3.1094	4.4910	1.0986	1.7807	5.2186	3.6419	2.9558	1.7999		3.1952	4.2425	4.4928	3.9483	3.1504	2.2948	4.6669	4.9987
H11	2.9572	2.1776	2.7465	3.6124	4.4398	3.1000	3.4772	1.0987	4.2425	3.1952		4.3277	3.7732	1.7844	3.7913	1.7811	2.5351	3.7601
H12	2.9572	2.1776	2.7465	3.6124	4.4398	3.1000	1.0987	3.4772	3.1952	4.2425	4.3277		1.7844	3.7732	1.7811	3.7913	3.7601	2.5351
H13	3.7731	2.1668	2.7629	4.2831	5.3150	2.5549	1.1023	2.7637	3.9483	4.4928	3.7732	1.7844		2.5540	1.7722	3.1227	3.7753	3.1148
H14	3.7731	2.1668	2.7629	4.2831	5.3150	2.5549	2.7637	1.1023	4.4928	3.9483	1.7844	3.7732	2.5540		3.1227	1.7722	3.1148	3.7753
H15	3.0445	2.1883	3.4773	2.8688	3.8803	3.7716	1.0995	2.7781	2.2948	3.1504	3.7913	1.7811	1.7722	3.1227		2.5883	4.3373	3.7683
H16	3.0445	2.1883	3.4773	2.8688	3.8803	3.7716	2.7781	1.0995	3.1504	2.2948	1.7811	3.7913	3.1227	1.7722	2.5883		3.7683	4.3373
H17	2.8467	2.1820	1.0994	4.4665	5.1370	1.7816	3.4718	2.7517	4.9987	4.6669	2.5351	3.7601	3.7753	3.1148	4.3373	3.7683		1.7819
H18	2.8467	2.1820	1.0994	4.4665	5.1370	1.7816	2.7517	3.4718	4.6669	4.9987	3.7601	2.5351	3.1148	3.7753	3.7683	4.3373	1.7819

picture of Propane, 2-methyl-2-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	103.929	S1	C2	C7	110.750
S1	C2	C8	110.750	S1	C4	H5	105.572
S1	C4	H9	112.207	S1	C4	H10	112.207
C2	S1	C4	103.586	C2	C3	H6	109.781
C2	C3	H17	111.197	C2	C3	H18	111.197
C2	C7	H12	111.054	C2	C7	H13	109.986
C2	C7	H15	111.860	C2	C8	H11	111.054
C2	C8	H14	109.986	C2	C8	H16	111.860
C3	C2	C7	110.137	C3	C2	C8	110.137
H5	C4	H9	108.309	H5	C4	H10	108.309
H6	C3	H17	108.144	H6	C3	H18	108.144
C7	C2	C8	110.929	H9	C4	H10	109.999
H11	C8	H14	108.338	H11	C8	H16	108.251
H12	C7	H13	108.338	H12	C7	H15	108.251
H13	C7	H15	107.207	H14	C8	H16	107.207
H17	C3	H18	108.271

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	-0.047
2	C	-0.456
3	C	0.011
4	C	-0.186
5	H	0.081
6	H	0.042
7	C	0.026
8	C	0.026
9	H	0.076
10	H	0.076
11	H	0.048
12	H	0.048
13	H	0.039
14	H	0.039
15	H	0.038
16	H	0.038
17	H	0.050
18	H	0.050

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.437	0.579	0.000	1.549
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.816	-2.361	0.000
y	-2.361	-44.233	0.000
z	0.000	0.000	-47.877

Traceless
	x	y	z
x	-1.761	-2.361	0.000
y	-2.361	3.613	0.000
z	0.000	0.000	-1.852

Polar
3z²-r²	-3.704
x²-y²	-3.583
xy	-2.361
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	225.743
(<r²>)^1/2	15.025

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: mPW1PW91/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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All results from a given calculation for C5H12S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-methyl-2-(methylthio)-)