CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-593.945703
Energy at 298.15K	-593.958912
Nuclear repulsion energy	325.513084

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3260	2968	16.43
2	A	3239	2948	45.34
3	A	3222	2933	75.49
4	A	3213	2925	20.81
5	A	3184	2899	24.66
6	A	3165	2881	55.21
7	A	3155	2873	26.33
8	A	1636	1489	7.52
9	A	1621	1476	9.23
10	A	1609	1464	1.67
11	A	1604	1460	5.81
12	A	1555	1416	1.42
13	A	1527	1390	4.91
14	A	1478	1346	3.50
15	A	1347	1226	0.28
16	A	1310	1193	45.94
17	A	1140	1038	2.78
18	A	1057	962	5.73
19	A	1010	919	0.65
20	A	876	798	1.33
21	A	780	710	1.09
22	A	628	572	4.69
23	A	447	407	0.04
24	A	390	356	0.58
25	A	341	311	0.05
26	A	294	268	0.00
27	A	231	210	0.42
28	A	3265	2972	13.48
29	A	3236	2946	44.53
30	A	3230	2940	4.54
31	A	3209	2921	4.37
32	A	3152	2870	21.00
33	A	1622	1477	3.40
34	A	1607	1463	2.40
35	A	1599	1455	2.15
36	A	1587	1445	5.21
37	A	1527	1390	6.90
38	A	1340	1220	2.28
39	A	1130	1029	0.01
40	A	1052	958	1.01
41	A	1047	953	0.11
42	A	1005	915	0.06
43	A	429	391	0.30
44	A	325	296	0.52
45	A	292	266	0.11
46	A	241	219	0.12
47	A	188	171	0.60
48	A	52	47	2.45

Unscaled Zero Point Vibrational Energy (zpe) 37225.3 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 33889.9 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 HF/aug-cc-pVTZ

A	B	C
0.12654	0.07015	0.06491

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.677	-1.050	0.000
C2	-0.032	0.677	0.000
C3	-1.287	1.554	0.000
C4	0.794	-2.101	0.000
H5	0.427	-3.117	0.000
H6	-1.002	2.600	0.000
C7	0.794	0.957	1.256
C8	0.794	0.957	-1.256
H9	1.395	-1.953	0.885
H10	1.395	-1.953	-0.885
H11	0.220	0.761	-2.151
H12	0.220	0.761	2.151
H13	1.101	1.998	1.269
H14	1.101	1.998	-1.269
H15	1.692	0.354	1.289
H16	1.692	0.354	-1.289
H17	-1.894	1.370	-0.878
H18	-1.894	1.370	0.878

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8435	2.6744	1.8075	2.3437	3.6645	2.7874	2.7874	2.4270	2.4270	2.9515	2.9515	3.7501	3.7501	3.0409	3.0409	2.8473	2.8473
C2	1.8435		1.5313	2.8975	3.8218	2.1539	1.5290	1.5290	3.1198	3.1198	2.1678	2.1678	2.1539	2.1539	2.1770	2.1770	2.1722	2.1722
C3	2.6744	1.5313		4.2054	4.9758	1.0845	2.5031	2.5031	4.5025	4.5025	2.7438	2.7438	2.7407	2.7407	3.4612	3.4612	1.0829	1.0829
C4	1.8075	2.8975	4.2054		1.0809	5.0318	3.3052	3.3052	1.0797	1.0797	3.6255	3.6255	4.3013	4.3013	2.9142	2.9142	4.4765	4.4765
H5	2.3437	3.8218	4.9758	1.0809		5.8932	4.2791	4.2791	1.7536	1.7536	4.4396	4.4396	5.3132	5.3132	3.9130	3.9130	5.1276	5.1276
H6	3.6645	2.1539	1.0845	5.0318	5.8932		2.7390	2.7390	5.2206	5.2206	3.0829	3.0829	2.5287	2.5287	3.7370	3.7370	1.7551	1.7551
C7	2.7874	1.5290	2.5031	3.3052	4.2791	2.7390		2.5115	2.9941	3.6618	3.4609	1.0821	1.0856	2.7478	1.0825	2.7652	3.4568	2.7461
C8	2.7874	1.5290	2.5031	3.3052	4.2791	2.7390	2.5115		3.6618	2.9941	1.0821	3.4609	2.7478	1.0856	2.7652	1.0825	2.7461	3.4568
H9	2.4270	3.1198	4.5025	1.0797	1.7536	5.2206	2.9941	3.6618		1.7696	4.2382	3.2168	3.9803	4.5091	2.3607	3.1835	4.9963	4.6751
H10	2.4270	3.1198	4.5025	1.0797	1.7536	5.2206	3.6618	2.9941	1.7696		3.2168	4.2382	4.5091	3.9803	3.1835	2.3607	4.6751	4.9963
H11	2.9515	2.1678	2.7438	3.6255	4.4396	3.0829	3.4609	1.0821	4.2382	3.2168		4.3030	3.7424	1.7573	3.7645	1.7546	2.5421	3.7436
H12	2.9515	2.1678	2.7438	3.6255	4.4396	3.0829	1.0821	3.4609	3.2168	4.2382	4.3030		1.7573	3.7424	1.7546	3.7645	3.7436	2.5421
H13	3.7501	2.1539	2.7407	4.3013	5.3132	2.5287	1.0856	2.7478	3.9803	4.5091	3.7424	1.7573		2.5371	1.7473	3.0973	3.7382	3.0857
H14	3.7501	2.1539	2.7407	4.3013	5.3132	2.5287	2.7478	1.0856	4.5091	3.9803	1.7573	3.7424	2.5371		3.0973	1.7473	3.0857	3.7382
H15	3.0409	2.1770	3.4612	2.9142	3.9130	3.7370	1.0825	2.7652	2.3607	3.1835	3.7645	1.7546	1.7473	3.0973		2.5779	4.3117	3.7505
H16	3.0409	2.1770	3.4612	2.9142	3.9130	3.7370	2.7652	1.0825	3.1835	2.3607	1.7546	3.7645	3.0973	1.7473	2.5779		3.7505	4.3117
H17	2.8473	2.1722	1.0829	4.4765	5.1276	1.7551	3.4568	2.7461	4.9963	4.6751	2.5421	3.7436	3.7382	3.0857	4.3117	3.7505		1.7552
H18	2.8473	2.1722	1.0829	4.4765	5.1276	1.7551	2.7461	3.4568	4.6751	4.9963	3.7436	2.5421	3.0857	3.7382	3.7505	4.3117	1.7552

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	104.456	S1	C2	C7	111.140
S1	C2	C8	111.140	S1	C4	H5	105.696
S1	C4	H9	111.924	S1	C4	H10	111.924
C2	S1	C4	105.046	C2	C3	H6	109.676
C2	C3	H17	111.235	C2	C3	H18	111.235
C2	C7	H12	111.085	C2	C7	H13	109.768
C2	C7	H15	111.811	C2	C8	H11	111.085
C2	C8	H14	109.768	C2	C8	H16	111.811
C3	C2	C7	109.756	C3	C2	C8	109.756
H5	C4	H9	108.510	H5	C4	H10	108.510
H6	C3	H17	108.155	H6	C3	H18	108.155
C7	C2	C8	110.431	H9	C4	H10	110.075
H11	C8	H14	108.329	H11	C8	H16	108.313
H12	C7	H13	108.329	H12	C7	H15	108.313
H13	C7	H15	107.402	H14	C8	H16	107.402
H17	C3	H18	108.279

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	S	-0.515
2	C	1.446
3	C	-1.208
4	C	-0.904
5	H	0.286
6	H	0.264
7	C	-1.156
8	C	-1.156
9	H	0.279
10	H	0.279
11	H	0.312
12	H	0.312
13	H	0.246
14	H	0.246
15	H	0.335
16	H	0.335
17	H	0.300
18	H	0.300

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

	x	y	z	Total
	1.623	0.734	0.000	1.781
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.790	-2.865	0.000
y	-2.865	-45.350	0.000
z	0.000	0.000	-48.866

Traceless
	x	y	z
x	-1.682	-2.865	0.000
y	-2.865	3.478	0.000
z	0.000	0.000	-1.795

Polar
3z²-r²	-3.591
x²-y²	-3.440
xy	-2.865
xz	0.000
yz	0.000

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

	x	y	z
x	11.539	-0.440	0.000
y	-0.440	13.462	0.000
z	0.000	0.000	10.800

<r²> (average value of r²) Å²

<r²>	226.324
(<r²>)^1/2	15.044

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

using model chemistry: HF/aug-cc-pVTZ

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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