CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-595.880751
Energy at 298.15K	-595.893199
Nuclear repulsion energy	291.539891

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3052	3040	10.34
2	A'	3011	2999	45.92
3	A'	2960	2948	31.38
4	A'	2952	2941	101.22
5	A'	2950	2938	24.05
6	A'	2941	2930	0.49
7	A'	2932	2921	9.00
8	A'	1479	1473	5.03
9	A'	1466	1460	0.95
10	A'	1456	1450	0.70
11	A'	1450	1445	0.58
12	A'	1445	1439	12.00
13	A'	1379	1374	1.46
14	A'	1347	1341	3.17
15	A'	1325	1320	7.16
16	A'	1299	1294	6.43
17	A'	1221	1216	24.82
18	A'	1087	1082	2.72
19	A'	1017	1013	1.77
20	A'	986	982	2.18
21	A'	948	944	4.45
22	A'	871	868	0.54
23	A'	705	702	3.07
24	A'	661	659	1.96
25	A'	408	407	0.58
26	A'	298	297	0.65
27	A'	227	226	0.00
28	A'	112	112	0.86
29	A"	3030	3018	14.91
30	A"	3008	2997	93.68
31	A"	2997	2985	27.19
32	A"	2973	2961	3.55
33	A"	2951	2940	3.95
34	A"	1466	1461	6.97
35	A"	1434	1428	8.24
36	A"	1300	1294	0.27
37	A"	1273	1268	0.42
38	A"	1197	1192	0.34
39	A"	1049	1045	1.91
40	A"	950	947	8.08
41	A"	904	901	0.96
42	A"	780	777	0.28
43	A"	728	725	4.59
44	A"	238	237	0.03
45	A"	171	170	0.40
46	A"	123	122	0.01
47	A"	85	85	0.67
48	A"	52	52	0.75

Unscaled Zero Point Vibrational Energy (zpe) 34346.1 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 34212.2 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 BLYP/6-311G**

A	B	C
0.36038	0.03063	0.02901

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.951	-2.062	0.000
C2	-2.242	-0.691	0.000
C3	2.359	2.133	0.000
S4	1.849	0.357	0.000
C5	0.000	0.563	0.000
C6	-0.699	-0.809	0.000
H7	3.456	2.143	0.000
H8	-4.044	-1.945	0.000
H9	-2.678	-2.652	0.888
H10	-2.678	-2.652	-0.888
H11	-2.562	-0.113	0.883
H12	-2.562	-0.113	-0.883
H13	1.997	2.648	0.900
H14	1.997	2.648	-0.900
H15	-0.376	-1.383	-0.884
H16	-0.376	-1.383	0.884
H17	-0.284	1.141	-0.893
H18	-0.284	1.141	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5430	6.7667	5.3750	3.9492	2.5768	7.6632	1.0998	1.1007	1.1007	2.1747	2.1747	6.8904	6.8904	2.8050	2.8050	4.2617	4.2617
C2	1.5430		5.3984	4.2231	2.5687	1.5471	6.3636	2.1953	2.1961	2.1961	1.1031	1.1031	5.4711	5.4711	2.1769	2.1769	2.8256	2.8256
C3	6.7667	5.3984		1.8474	2.8337	4.2433	1.0967	7.5912	7.0037	7.0037	5.4810	5.4810	1.0980	1.0980	4.5418	4.5418	2.9611	2.9611
S4	5.3750	4.2231	1.8474		1.8606	2.8024	2.4023	6.3269	5.5079	5.5079	4.5235	4.5235	2.4657	2.4657	2.9604	2.9604	2.4417	2.4417
C5	3.9492	2.5687	2.8337	1.8606		1.5397	3.7999	4.7585	4.2772	4.2772	2.7931	2.7931	3.0245	3.0245	2.1704	2.1704	1.1005	1.1005
C6	2.5768	1.5471	4.2433	2.8024	1.5397		5.0968	3.5326	2.8462	2.8462	2.1762	2.1762	4.4757	4.4757	1.1023	1.1023	2.1838	2.1838
H7	7.6632	6.3636	1.0967	2.4023	3.7999	5.0968		8.5416	7.8360	7.8360	6.4874	6.4874	1.7862	1.7862	5.2824	5.2824	3.9736	3.9736
H8	1.0998	2.1953	7.5912	6.3269	4.7585	3.5326	8.5416		1.7766	1.7766	2.5161	2.5161	7.6423	7.6423	3.8142	3.8142	4.9449	4.9449
H9	1.1007	2.1961	7.0037	5.5079	4.2772	2.8462	7.8360	1.7766		1.7764	2.5420	3.0979	7.0674	7.2901	3.1694	2.6278	4.8252	4.4846
H10	1.1007	2.1961	7.0037	5.5079	4.2772	2.8462	7.8360	1.7766	1.7764		3.0979	2.5420	7.2901	7.0674	2.6278	3.1694	4.4846	4.8252
H11	2.1747	1.1031	5.4810	4.5235	2.7931	2.1762	6.4874	2.5161	2.5420	3.0979		1.7650	5.3306	5.6206	3.0843	2.5285	3.1483	2.6001
H12	2.1747	1.1031	5.4810	4.5235	2.7931	2.1762	6.4874	2.5161	3.0979	2.5420	1.7650		5.6206	5.3306	2.5285	3.0843	2.6001	3.1483
H13	6.8904	5.4711	1.0980	2.4657	3.0245	4.4757	1.7862	7.6423	7.0674	7.2901	5.3306	5.6206		1.7992	5.0069	4.6785	3.2697	2.7348
H14	6.8904	5.4711	1.0980	2.4657	3.0245	4.4757	1.7862	7.6423	7.2901	7.0674	5.6206	5.3306	1.7992		4.6785	5.0069	2.7348	3.2697
H15	2.8050	2.1769	4.5418	2.9604	2.1704	1.1023	5.2824	3.8142	3.1694	2.6278	3.0843	2.5285	5.0069	4.6785		1.7677	2.5255	3.0877
H16	2.8050	2.1769	4.5418	2.9604	2.1704	1.1023	5.2824	3.8142	2.6278	3.1694	2.5285	3.0843	4.6785	5.0069	1.7677		3.0877	2.5255
H17	4.2617	2.8256	2.9611	2.4417	1.1005	2.1838	3.9736	4.9449	4.8252	4.4846	3.1483	2.6001	3.2697	2.7348	2.5255	3.0877		1.7851
H18	4.2617	2.8256	2.9611	2.4417	1.1005	2.1838	3.9736	4.9449	4.4846	4.8252	2.6001	3.1483	2.7348	3.2697	3.0877	2.5255	1.7851

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	112.998	C1	C2	H11	109.417
C1	C2	H12	109.417	C2	C1	H8	111.233
C2	C1	H9	111.234	C2	C1	H10	111.234
C2	C6	C5	112.645	C2	C6	H15	109.351
C2	C6	H16	109.351	C3	S4	C5	99.670
S4	C3	H7	106.567	S4	C3	H13	111.113
S4	C3	H14	111.113	S4	C5	C6	110.650
S4	C5	H17	108.345	S4	C5	H18	108.345
C5	C6	H15	109.354	C5	C6	H16	109.354
C6	C2	H11	109.259	C6	C2	H12	109.259
C6	C5	H17	110.511	C6	C5	H18	110.511
H7	C3	H13	108.952	H7	C3	H14	108.952
H8	C1	H9	107.680	H8	C1	H10	107.680
H9	C1	H10	107.597	H11	C2	H12	106.269
H13	C3	H14	110.041	H15	C6	H16	106.604
H17	C5	H18	108.401

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.281
2	C	-0.212
3	C	-0.438
4	S	0.061
5	C	-0.343
6	C	-0.205
7	H	0.140
8	H	0.103
9	H	0.100
10	H	0.100
11	H	0.102
12	H	0.102
13	H	0.134
14	H	0.134
15	H	0.118
16	H	0.118
17	H	0.134
18	H	0.134

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

	x	y	z	Total
	-1.204	1.206	0.000	1.704
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.968	3.276	0.000
y	3.276	-45.858	0.000
z	0.000	0.000	-49.347

Traceless
	x	y	z
x	-1.365	3.276	0.000
y	3.276	3.299	0.000
z	0.000	0.000	-1.934

Polar
3z²-r²	-3.868
x²-y²	-3.110
xy	3.276
xz	0.000
yz	0.000

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

	x	y	z
x	14.465	2.314	0.000
y	2.314	12.568	0.000
z	0.000	0.000	9.150

<r²> (average value of r²) Å²

<r²>	382.004
(<r²>)^1/2	19.545

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

using model chemistry: BLYP/6-311G**

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: BLYP/6-311G**

States and conformations

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