CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-595.895982
Energy at 298.15K	-595.908637
HF Energy	-595.895982
Nuclear repulsion energy	295.478576

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'	3179	3029	7.85
2	A'	3141	2992	38.72
3	A'	3069	2923	31.08
4	A'	3057	2912	88.92
5	A'	3052	2908	28.22
6	A'	3050	2905	3.71
7	A'	3045	2900	12.05
8	A'	1516	1444	8.18
9	A'	1505	1434	0.96
10	A'	1502	1431	0.38
11	A'	1498	1427	8.75
12	A'	1493	1422	7.66
13	A'	1430	1362	4.88
14	A'	1414	1347	3.91
15	A'	1385	1319	1.98
16	A'	1350	1286	7.63
17	A'	1267	1207	13.08
18	A'	1138	1084	2.69
19	A'	1085	1034	1.02
20	A'	1048	998	0.72
21	A'	995	948	6.14
22	A'	916	872	1.10
23	A'	787	750	1.83
24	A'	741	706	2.05
25	A'	433	412	0.57
26	A'	321	305	0.67
27	A'	245	234	0.01
28	A'	120	114	1.03
29	A"	3157	3007	10.66
30	A"	3130	2982	68.22
31	A"	3115	2968	34.07
32	A"	3096	2949	1.42
33	A"	3079	2933	3.66
34	A"	1507	1435	9.72
35	A"	1475	1405	11.34
36	A"	1339	1276	0.46
37	A"	1314	1252	0.29
38	A"	1235	1177	0.09
39	A"	1093	1041	0.30
40	A"	994	946	2.96
41	A"	936	892	0.79
42	A"	802	764	0.02
43	A"	746	710	3.56
44	A"	234	223	0.05
45	A"	169	161	0.57
46	A"	112	107	0.14
47	A"	81	77	0.45
48	A"	37	35	1.00

Unscaled Zero Point Vibrational Energy (zpe) 35714.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 34021.4 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
0.36689	0.03161	0.02992

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)
C1	-2.863	-2.109	0.000
C2	-2.192	-0.736	0.000
C3	2.262	2.160	0.000
S4	1.816	0.403	0.000
C5	0.000	0.553	0.000
C6	-0.663	-0.823	0.000
H7	3.351	2.227	0.000
H8	-3.953	-2.021	0.000
H9	-2.573	-2.687	0.884
H10	-2.573	-2.687	-0.884
H11	-2.522	-0.167	0.879
H12	-2.522	-0.167	-0.879
H13	1.880	2.662	0.893
H14	1.880	2.662	-0.893
H15	-0.330	-1.387	-0.880
H16	-0.330	-1.387	0.880
H17	-0.308	1.120	-0.887
H18	-0.308	1.120	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5287	6.6696	5.3103	3.9097	2.5481	7.5774	1.0942	1.0954	1.0954	2.1592	2.1592	6.7865	6.7865	2.7765	2.7765	4.2120	4.2120
C2	1.5287		5.3121	4.1664	2.5431	1.5314	6.2854	2.1804	2.1761	2.1761	1.0977	1.0977	5.3780	5.3780	2.1600	2.1600	2.7891	2.7891
C3	6.6696	5.3121		1.8128	2.7739	4.1774	1.0920	7.4903	6.9028	6.9028	5.3916	5.3916	1.0933	1.0933	4.4805	4.4805	2.9102	2.9102
S4	5.3103	4.1664	1.8128		1.8220	2.7654	2.3843	6.2576	5.4398	5.4398	4.4626	4.4626	2.4302	2.4302	2.9299	2.9299	2.4105	2.4105
C5	3.9097	2.5431	2.7739	1.8220		1.5278	3.7458	4.7178	4.2314	4.2314	2.7664	2.7664	2.9627	2.9627	2.1565	2.1565	1.0962	1.0962
C6	2.5481	1.5314	4.1774	2.7654	1.5278		5.0415	3.5015	2.8116	2.8116	2.1584	2.1584	4.4056	4.4056	1.0973	1.0973	2.1649	2.1649
H7	7.5774	6.2854	1.0920	2.3843	3.7458	5.0415		8.4500	7.7477	7.7477	6.4032	6.4032	1.7754	1.7754	5.2336	5.2336	3.9245	3.9245
H8	1.0942	2.1804	7.4903	6.2576	4.7178	3.5015	8.4500		1.7694	1.7694	2.5018	2.5018	7.5337	7.5337	3.7819	3.7819	4.8930	4.8930
H9	1.0954	2.1761	6.9028	5.4398	4.2314	2.8116	7.7477	1.7694		1.7688	2.5209	3.0763	6.9600	7.1834	3.1358	2.5922	4.7708	4.4299
H10	1.0954	2.1761	6.9028	5.4398	4.2314	2.8116	7.7477	1.7694	1.7688		3.0763	2.5209	7.1834	6.9600	2.5922	3.1358	4.4299	4.7708
H11	2.1592	1.0977	5.3916	4.4626	2.7664	2.1584	6.4032	2.5018	2.5209	3.0763		1.7574	5.2327	5.5246	3.0640	2.5089	3.1104	2.5610
H12	2.1592	1.0977	5.3916	4.4626	2.7664	2.1584	6.4032	2.5018	3.0763	2.5209	1.7574		5.5246	5.2327	2.5089	3.0640	2.5610	3.1104
H13	6.7865	5.3780	1.0933	2.4302	2.9627	4.4056	1.7754	7.5337	6.9600	7.1834	5.2327	5.5246		1.7865	4.9423	4.6132	3.2144	2.6767
H14	6.7865	5.3780	1.0933	2.4302	2.9627	4.4056	1.7754	7.5337	7.1834	6.9600	5.5246	5.2327	1.7865		4.6132	4.9423	2.6767	3.2144
H15	2.7765	2.1600	4.4805	2.9299	2.1565	1.0973	5.2336	3.7819	3.1358	2.5922	3.0640	2.5089	4.9423	4.6132		1.7603	2.5073	3.0672
H16	2.7765	2.1600	4.4805	2.9299	2.1565	1.0973	5.2336	3.7819	2.5922	3.1358	2.5089	3.0640	4.6132	4.9423	1.7603		3.0672	2.5073
H17	4.2120	2.7891	2.9102	2.4105	1.0962	2.1649	3.9245	4.8930	4.7708	4.4299	3.1104	2.5610	3.2144	2.6767	2.5073	3.0672		1.7731
H18	4.2120	2.7891	2.9102	2.4105	1.0962	2.1649	3.9245	4.8930	4.4299	4.7708	2.5610	3.1104	2.6767	3.2144	3.0672	2.5073	1.7731

picture of Butane, 1-(methylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.756	C1	C2	H11	109.503
C1	C2	H12	109.503	C2	C1	H8	111.394
C2	C1	H9	110.976	C2	C1	H10	110.976
C2	C6	C5	112.466	C2	C6	H15	109.402
C2	C6	H16	109.402	C3	S4	C5	99.488
S4	C3	H7	107.742	S4	C3	H13	111.054
S4	C3	H14	111.054	S4	C5	C6	110.985
S4	C5	H17	108.828	S4	C5	H18	108.828
C5	C6	H15	109.371	C5	C6	H16	109.371
C6	C2	H11	109.259	C6	C2	H12	109.259
C6	C5	H17	110.093	C6	C5	H18	110.093
H7	C3	H13	108.670	H7	C3	H14	108.670
H8	C1	H9	107.822	H8	C1	H10	107.822
H9	C1	H10	107.691	H11	C2	H12	106.359
H13	C3	H14	109.572	H15	C6	H16	106.660
H17	C5	H18	107.943

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.595
2	C	-0.163
3	C	-0.550
4	S	0.025
5	C	-0.362
6	C	-0.354
7	H	0.189
8	H	0.158
9	H	0.156
10	H	0.156
11	H	0.149
12	H	0.149
13	H	0.181
14	H	0.181
15	H	0.165
16	H	0.165
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
	-1.246	1.297	0.000	1.799
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.356	3.363	0.000
y	3.363	-44.659	0.000
z	0.000	0.000	-48.311

Traceless
	x	y	z
x	-1.871	3.363	0.000
y	3.363	3.675	0.000
z	0.000	0.000	-1.804

Polar
3z²-r²	-3.608
x²-y²	-3.697
xy	3.363
xz	0.000
yz	0.000

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

	x	y	z
x	13.303	1.799	0.000
y	1.799	12.063	0.000
z	0.000	0.000	9.863

<r²> (average value of r²) Å²

<r²>	370.935
(<r²>)^1/2	19.260

All results from a given calculation for C₅H₁₂S (Butane, 1-(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 (Butane, 1-(methylthio)-)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₂S (Butane, 1-(methylthio)-)