CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-595.814378
Energy at 298.15K	-595.826809
Nuclear repulsion energy	291.129660

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3048	10.07
2	A'	3023	3007	45.19
3	A'	2965	2949	33.73
4	A'	2958	2942	95.40
5	A'	2955	2939	39.52
6	A'	2947	2932	0.37
7	A'	2939	2923	12.08
8	A'	1478	1470	4.95
9	A'	1466	1458	1.24
10	A'	1457	1450	0.86
11	A'	1452	1444	1.05
12	A'	1448	1440	13.07
13	A'	1380	1372	1.38
14	A'	1348	1341	3.55
15	A'	1327	1320	7.87
16	A'	1298	1291	5.51
17	A'	1217	1211	26.00
18	A'	1086	1080	2.05
19	A'	1019	1013	1.50
20	A'	986	981	1.55
21	A'	948	943	3.98
22	A'	870	866	0.60
23	A'	709	705	2.66
24	A'	666	663	1.70
25	A'	408	405	0.74
26	A'	299	297	0.71
27	A'	227	225	0.00
28	A'	113	112	0.88
29	A"	3039	3023	12.32
30	A"	3020	3004	78.98
31	A"	3005	2989	34.99
32	A"	2983	2967	2.76
33	A"	2963	2947	5.06
34	A"	1467	1460	8.15
35	A"	1436	1429	8.83
36	A"	1296	1289	0.46
37	A"	1269	1262	0.30
38	A"	1195	1188	0.08
39	A"	1045	1039	0.39
40	A"	948	943	3.30
41	A"	903	898	0.68
42	A"	778	774	0.04
43	A"	726	722	3.29
44	A"	240	239	0.02
45	A"	170	169	0.49
46	A"	123	122	0.01
47	A"	89	88	0.63
48	A"	53	53	0.73

Unscaled Zero Point Vibrational Energy (zpe) 34399.1 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 34216.7 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/6-31+G**

A	B	C
0.35922	0.03056	0.02894

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.949	-2.071	0.000
C2	-2.242	-0.698	0.000
C3	2.356	2.141	0.000
S4	1.851	0.362	0.000
C5	0.000	0.563	0.000
C6	-0.698	-0.812	0.000
H7	3.455	2.157	0.000
H8	-4.046	-1.956	0.000
H9	-2.674	-2.662	0.890
H10	-2.674	-2.662	-0.890
H11	-2.565	-0.118	0.885
H12	-2.565	-0.118	-0.885
H13	1.992	2.659	0.901
H14	1.992	2.659	-0.901
H15	-0.373	-1.387	-0.886
H16	-0.373	-1.387	0.886
H17	-0.290	1.142	-0.894
H18	-0.290	1.142	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5451	6.7741	5.3818	3.9545	2.5799	7.6746	1.1025	1.1035	1.1035	2.1784	2.1784	6.8992	6.8992	2.8091	2.8091	4.2661	4.2661
C2	1.5451		5.4035	4.2278	2.5721	1.5487	6.3725	2.1995	2.1998	2.1998	1.1060	1.1060	5.4773	5.4773	2.1805	2.1805	2.8277	2.8277
C3	6.7741	5.4035		1.8490	2.8354	4.2479	1.0995	7.6005	7.0117	7.0117	5.4864	5.4864	1.1011	1.1011	4.5475	4.5475	2.9656	2.9656
S4	5.3818	4.2278	1.8490		1.8616	2.8060	2.4075	6.3360	5.5150	5.5150	4.5290	4.5290	2.4709	2.4709	2.9650	2.9650	2.4472	2.4472
C5	3.9545	2.5721	2.8354	1.8616		1.5420	3.8053	4.7660	4.2832	4.2832	2.7975	2.7975	3.0283	3.0283	2.1744	2.1744	1.1038	1.1038
C6	2.5799	1.5487	4.2479	2.8060	1.5420		5.1053	3.5383	2.8499	2.8499	2.1798	2.1798	4.4824	4.4824	1.1052	1.1052	2.1876	2.1876
H7	7.6746	6.3725	1.0995	2.4075	3.8053	5.1053		8.5549	7.8479	7.8479	6.4964	6.4964	1.7903	1.7903	5.2919	5.2919	3.9816	3.9816
H8	1.1025	2.1995	7.6005	6.3360	4.7660	3.5383	8.5549		1.7812	1.7812	2.5207	2.5207	7.6525	7.6525	3.8209	3.8209	4.9505	4.9505
H9	1.1035	2.1998	7.0117	5.5150	4.2832	2.8499	7.8479	1.7812		1.7809	2.5462	3.1041	7.0769	7.3001	3.1745	2.6308	4.8315	4.4900
H10	1.1035	2.1998	7.0117	5.5150	4.2832	2.8499	7.8479	1.7812	1.7809		3.1041	2.5462	7.3001	7.0769	2.6308	3.1745	4.4900	4.8315
H11	2.1784	1.1060	5.4864	4.5290	2.7975	2.1798	6.4964	2.5207	2.5462	3.1041		1.7701	5.3361	5.6271	3.0907	2.5328	3.1512	2.6011
H12	2.1784	1.1060	5.4864	4.5290	2.7975	2.1798	6.4964	2.5207	3.1041	2.5462	1.7701		5.6271	5.3361	2.5328	3.0907	2.6011	3.1512
H13	6.8992	5.4773	1.1011	2.4709	3.0283	4.4824	1.7903	7.6525	7.0769	7.3001	5.3361	5.6271		1.8022	5.0155	4.6863	3.2750	2.7394
H14	6.8992	5.4773	1.1011	2.4709	3.0283	4.4824	1.7903	7.6525	7.3001	7.0769	5.6271	5.3361	1.8022		4.6863	5.0155	2.7394	3.2750
H15	2.8091	2.1805	4.5475	2.9650	2.1744	1.1052	5.2919	3.8209	3.1745	2.6308	3.0907	2.5328	5.0155	4.6863		1.7723	2.5310	3.0942
H16	2.8091	2.1805	4.5475	2.9650	2.1744	1.1052	5.2919	3.8209	2.6308	3.1745	2.5328	3.0907	4.6863	5.0155	1.7723		3.0942	2.5310
H17	4.2661	2.8277	2.9656	2.4472	1.1038	2.1876	3.9816	4.9505	4.8315	4.4900	3.1512	2.6011	3.2750	2.7394	2.5310	3.0942		1.7876
H18	4.2661	2.8277	2.9656	2.4472	1.1038	2.1876	3.9816	4.9505	4.4900	4.8315	2.6011	3.1512	2.7394	3.2750	3.0942	2.5310	1.7876

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	113.002	C1	C2	H11	109.392
C1	C2	H12	109.392	C2	C1	H8	111.249
C2	C1	H9	111.215	C2	C1	H10	111.215
C2	C6	C5	112.654	C2	C6	H15	109.358
C2	C6	H16	109.358	C3	S4	C5	99.662
S4	C3	H7	106.700	S4	C3	H13	111.220
S4	C3	H14	111.220	S4	C5	C6	110.709
S4	C5	H17	108.511	S4	C5	H18	108.511
C5	C6	H15	109.338	C5	C6	H16	109.338
C6	C2	H11	109.263	C6	C2	H12	109.263
C6	C5	H17	110.445	C6	C5	H18	110.445
H7	C3	H13	108.883	H7	C3	H14	108.883
H8	C1	H9	107.692	H8	C1	H10	107.692
H9	C1	H10	107.596	H11	C2	H12	106.309
H13	C3	H14	109.833	H15	C6	H16	106.612
H17	C5	H18	108.141

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.633
2	C	-0.113
3	C	-0.554
4	S	0.066
5	C	-0.387
6	C	-0.236
7	H	0.174
8	H	0.143
9	H	0.146
10	H	0.146
11	H	0.136
12	H	0.136
13	H	0.174
14	H	0.174
15	H	0.150
16	H	0.150
17	H	0.164
18	H	0.164

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

	x	y	z	Total
	-1.191	1.248	0.000	1.725
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.241	3.285	0.000
y	3.285	-46.025	0.000
z	0.000	0.000	-49.367

Traceless
	x	y	z
x	-1.544	3.285	0.000
y	3.285	3.279	0.000
z	0.000	0.000	-1.734

Polar
3z²-r²	-3.469
x²-y²	-3.215
xy	3.285
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>	382.979
(<r²>)^1/2	19.570

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

using model chemistry: BLYP/6-31+G**

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/6-31+G**

States and conformations

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