CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-595.899849
Energy at 298.15K
HF Energy	-595.899849
Nuclear repulsion energy	324.716769

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3023	7.89
2	A'	3152	3003	29.40
3	A'	3135	2986	32.11
4	A'	3126	2978	43.67
5	A'	3075	2929	29.64
6	A'	3057	2912	37.37
7	A'	3051	2907	32.36
8	A'	1529	1456	13.34
9	A'	1511	1440	14.53
10	A'	1493	1422	0.68
11	A'	1484	1414	10.78
12	A'	1442	1373	5.20
13	A'	1412	1345	12.82
14	A'	1371	1306	1.63
15	A'	1260	1200	0.48
16	A'	1211	1154	42.89
17	A'	1056	1006	3.55
18	A'	979	933	8.29
19	A'	954	909	0.89
20	A'	836	797	0.52
21	A'	746	711	0.47
22	A'	600	571	4.48
23	A'	433	413	0.08
24	A'	374	356	0.44
25	A'	329	313	0.03
26	A'	271	258	0.00
27	A'	233	222	0.55
28	A"	3169	3018	10.23
29	A"	3152	3002	33.99
30	A"	3149	3000	0.00
31	A"	3123	2975	2.01
32	A"	3048	2904	25.53
33	A"	1514	1442	3.59
34	A"	1497	1426	3.40
35	A"	1487	1417	5.44
36	A"	1473	1403	7.63
37	A"	1413	1346	15.50
38	A"	1254	1194	2.44
39	A"	1047	998	0.05
40	A"	977	931	2.09
41	A"	972	926	0.35
42	A"	944	899	0.18
43	A"	412	393	0.32
44	A"	316	301	0.56
45	A"	264	251	0.08
46	A"	211	201	0.26
47	A"	143	136	1.46
48	A"	58i	56i	1.49

Unscaled Zero Point Vibrational Energy (zpe) 35398.5 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 33720.6 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 wB97X-D/cc-pVDZ

A	B	C
0.12507	0.07056	0.06501

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
S1	-0.687	-1.058	0.000
C2	-0.030	0.677	0.000
C3	-1.285	1.559	0.000
C4	0.797	-2.100	0.000
H5	0.444	-3.133	0.000
H6	-0.995	2.616	0.000
C7	0.797	0.960	1.259
C8	0.797	0.960	-1.259
H9	1.405	-1.947	0.895
H10	1.405	-1.947	-0.895
H11	0.220	0.755	-2.165
H12	0.220	0.755	2.165
H13	1.101	2.014	1.274
H14	1.101	2.014	-1.274
H15	1.712	0.360	1.291
H16	1.712	0.360	-1.291
H17	-1.898	1.375	-0.888
H18	-1.898	1.375	0.888

Atom - Atom Distances (Å)

	S1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
S1		1.8550	2.6847	1.8132	2.3633	3.6866	2.8036	2.8036	2.4426	2.4426	2.9658	2.9658	3.7755	3.7755	3.0709	3.0709	2.8598	2.8598
C2	1.8550		1.5348	2.8970	3.8393	2.1659	1.5327	1.5327	3.1215	3.1215	2.1806	2.1806	2.1653	2.1653	2.1906	2.1906	2.1838	2.1838
C3	2.6847	1.5348		4.2100	5.0009	1.0958	2.5064	2.5064	4.5092	4.5092	2.7565	2.7565	2.7429	2.7429	3.4765	3.4765	1.0943	1.0943
C4	1.8132	2.8970	4.2100		1.0922	5.0444	3.3086	3.3086	1.0921	1.0921	3.6291	3.6291	4.3170	4.3170	2.9247	2.9247	4.4869	4.4869
H5	2.3633	3.8393	5.0009	1.0922		5.9262	4.2970	4.2970	1.7691	1.7691	4.4560	4.4560	5.3428	5.3428	3.9341	3.9341	5.1580	5.1580
H6	3.6866	2.1659	1.0958	5.0444	5.9262		2.7456	2.7456	5.2326	5.2326	3.1022	3.1022	2.5252	2.5252	3.7521	3.7521	1.7727	1.7727
C7	2.8036	1.5327	2.5064	3.3086	4.2970	2.7456		2.5181	2.9924	3.6689	3.4783	1.0936	1.0967	2.7604	1.0940	2.7744	3.4711	2.7528
C8	2.8036	1.5327	2.5064	3.3086	4.2970	2.7456	2.5181		3.6689	2.9924	1.0936	3.4783	2.7604	1.0967	2.7744	1.0940	2.7528	3.4711
H9	2.4426	3.1215	4.5092	1.0921	1.7691	5.2326	2.9924	3.6689		1.7895	4.2507	3.2126	3.9909	4.5263	2.3614	3.1931	5.0130	4.6854
H10	2.4426	3.1215	4.5092	1.0921	1.7691	5.2326	3.6689	2.9924	1.7895		3.2126	4.2507	4.5263	3.9909	3.1931	2.3614	4.6854	5.0130
H11	2.9658	2.1806	2.7565	3.6291	4.4560	3.1022	3.4783	1.0936	4.2507	3.2126		4.3297	3.7665	1.7759	3.7846	1.7737	2.5501	3.7669
H12	2.9658	2.1806	2.7565	3.6291	4.4560	3.1022	1.0936	3.4783	3.2126	4.2507	4.3297		1.7759	3.7665	1.7737	3.7846	3.7669	2.5501
H13	3.7755	2.1653	2.7429	4.3170	5.3428	2.5252	1.0967	2.7604	3.9909	4.5263	3.7665	1.7759		2.5482	1.7629	3.1122	3.7517	3.0905
H14	3.7755	2.1653	2.7429	4.3170	5.3428	2.5252	2.7604	1.0967	4.5263	3.9909	1.7759	3.7665	2.5482		3.1122	1.7629	3.0905	3.7517
H15	3.0709	2.1906	3.4765	2.9247	3.9341	3.7521	1.0940	2.7744	2.3614	3.1931	3.7846	1.7737	1.7629	3.1122		2.5815	4.3371	3.7718
H16	3.0709	2.1906	3.4765	2.9247	3.9341	3.7521	2.7744	1.0940	3.1931	2.3614	1.7737	3.7846	3.1122	1.7629	2.5815		3.7718	4.3371
H17	2.8598	2.1838	1.0943	4.4869	5.1580	1.7727	3.4711	2.7528	5.0130	4.6854	2.5501	3.7669	3.7517	3.0905	4.3371	3.7718		1.7754
H18	2.8598	2.1838	1.0943	4.4869	5.1580	1.7727	2.7528	3.4711	4.6854	5.0130	3.7669	2.5501	3.0905	3.7517	3.7718	4.3371	1.7754

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	104.345	S1	C2	C7	111.341
S1	C2	C8	111.341	S1	C4	H5	106.199
S1	C4	H9	112.032	S1	C4	H10	112.032
C2	S1	C4	104.318	C2	C3	H6	109.713
C2	C3	H17	111.221	C2	C3	H18	111.221
C2	C7	H12	111.151	C2	C7	H13	109.757
C2	C7	H15	111.930	C2	C8	H11	111.151
C2	C8	H14	109.757	C2	C8	H16	111.930
C3	C2	C7	109.586	C3	C2	C8	109.586
H5	C4	H9	108.170	H5	C4	H10	108.170
H6	C3	H17	108.076	H6	C3	H18	108.076
C7	C2	C8	110.460	H9	C4	H10	110.020
H11	C8	H14	108.343	H11	C8	H16	108.346
H12	C7	H13	108.343	H12	C7	H15	108.346
H13	C7	H15	107.167	H14	C8	H16	107.167
H17	C3	H18	108.426

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	S	0.091
2	C	-0.054
3	C	-0.498
4	C	-0.576
5	H	0.191
6	H	0.163
7	C	-0.500
8	C	-0.500
9	H	0.179
10	H	0.179
11	H	0.176
12	H	0.176
13	H	0.159
14	H	0.159
15	H	0.153
16	H	0.153
17	H	0.175
18	H	0.175

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

	x	y	z	Total
	1.610	0.710	0.000	1.759
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.532	-2.856	0.000
y	-2.856	-44.941	0.000
z	0.000	0.000	-48.646

Traceless
	x	y	z
x	-1.738	-2.856	0.000
y	-2.856	3.648	0.000
z	0.000	0.000	-1.910

Polar
3z²-r²	-3.819
x²-y²	-3.591
xy	-2.856
xz	0.000
yz	0.000

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

	x	y	z
x	11.289	-0.330	0.000
y	-0.330	13.285	0.000
z	0.000	0.000	10.738

<r²> (average value of r²) Å²

<r²>	226.144
(<r²>)^1/2	15.038

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

using model chemistry: wB97X-D/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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All results from a given calculation for C5H12S (Propane, 2-methyl-2-(methylthio)-)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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