CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-595.805338
Energy at 298.15K	-595.817800
Nuclear repulsion energy	291.033845

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3054	3059	8.99
2	A'	3017	3022	40.22
3	A'	2947	2952	10.77
4	A'	2947	2951	71.33
5	A'	2941	2946	68.43
6	A'	2933	2938	8.20
7	A'	2929	2933	5.33
8	A'	1447	1449	1.74
9	A'	1433	1435	0.59
10	A'	1423	1425	0.96
11	A'	1419	1421	0.04
12	A'	1412	1414	10.17
13	A'	1361	1363	0.57
14	A'	1338	1340	4.37
15	A'	1292	1294	6.31
16	A'	1277	1279	6.24
17	A'	1194	1196	31.14
18	A'	1083	1085	1.04
19	A'	1029	1031	0.85
20	A'	993	995	0.46
21	A'	934	935	4.37
22	A'	873	874	0.30
23	A'	711	713	3.25
24	A'	668	669	2.14
25	A'	408	408	0.44
26	A'	299	300	0.52
27	A'	226	227	0.00
28	A'	113	113	0.69
29	A"	3024	3029	14.31
30	A"	3011	3016	68.06
31	A"	2990	2995	52.95
32	A"	2968	2973	0.85
33	A"	2952	2956	4.16
34	A"	1431	1433	4.89
35	A"	1399	1401	5.39
36	A"	1284	1286	0.27
37	A"	1258	1260	0.19
38	A"	1182	1184	0.21
39	A"	1029	1031	0.37
40	A"	929	930	3.87
41	A"	892	893	0.29
42	A"	774	775	0.00
43	A"	731	732	3.61
44	A"	249	249	0.02
45	A"	173	174	0.48
46	A"	127	128	0.01
47	A"	90	90	0.53
48	A"	55	55	0.46

Unscaled Zero Point Vibrational Energy (zpe) 34125.5 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 34180.1 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/cc-pVDZ

A	B	C
0.35661	0.03065	0.02901

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.942	-2.071	0.000
C2	-2.239	-0.699	0.000
C3	2.345	2.142	0.000
S4	1.851	0.361	0.000
C5	0.000	0.562	0.000
C6	-0.697	-0.811	0.000
H7	3.451	2.166	0.000
H8	-4.045	-1.961	0.000
H9	-2.664	-2.667	0.895
H10	-2.664	-2.667	-0.895
H11	-2.565	-0.114	0.889
H12	-2.565	-0.114	-0.889
H13	1.973	2.661	0.907
H14	1.973	2.661	-0.907
H15	-0.367	-1.390	-0.890
H16	-0.367	-1.390	0.890
H17	-0.290	1.149	-0.898
H18	-0.290	1.149	0.898

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5418	6.7605	5.3748	3.9486	2.5750	7.6697	1.1091	1.1105	1.1105	2.1823	2.1823	6.8828	6.8828	2.8086	2.8086	4.2674	4.2674
C2	1.5418		5.3929	4.2248	2.5697	1.5460	6.3705	2.2037	2.2034	2.2034	1.1129	1.1129	5.4636	5.4636	2.1849	2.1849	2.8321	2.8321
C3	6.7605	5.3929		1.8481	2.8274	4.2391	1.1066	7.5942	7.0014	7.0014	5.4760	5.4760	1.1089	1.1089	4.5411	4.5411	2.9555	2.9555
S4	5.3748	4.2248	1.8481		1.8617	2.8042	2.4118	6.3371	5.5096	5.5096	4.5292	4.5292	2.4749	2.4749	2.9626	2.9626	2.4515	2.4515
C5	3.9486	2.5697	2.8274	1.8617		1.5397	3.8055	4.7679	4.2811	4.2811	2.7975	2.7975	3.0197	3.0197	2.1769	2.1769	1.1112	1.1112
C6	2.5750	1.5460	4.2391	2.8042	1.5397		5.1053	3.5408	2.8491	2.8491	2.1828	2.1828	4.4723	4.4723	1.1122	1.1122	2.1938	2.1938
H7	7.6697	6.3705	1.1066	2.4118	3.8055	5.1053		8.5574	7.8455	7.8455	6.4946	6.4946	1.8036	1.8036	5.2926	5.2926	3.9795	3.9795
H8	1.1091	2.2037	7.5942	6.3371	4.7679	3.5408	8.5574		1.7913	1.7913	2.5284	2.5284	7.6423	7.6423	3.8277	3.8277	4.9581	4.9581
H9	1.1105	2.2034	7.0014	5.5096	4.2811	2.8491	7.8455	1.7913		1.7896	2.5549	3.1160	7.0633	7.2894	3.1772	2.6283	4.8389	4.4945
H10	1.1105	2.2034	7.0014	5.5096	4.2811	2.8491	7.8455	1.7913	1.7896		3.1160	2.5549	7.2894	7.0633	2.6283	3.1772	4.4945	4.8389
H11	2.1823	1.1129	5.4760	4.5292	2.7975	2.1828	6.4946	2.5284	2.5549	3.1160		1.7778	5.3191	5.6140	3.1022	2.5414	3.1566	2.6021
H12	2.1823	1.1129	5.4760	4.5292	2.7975	2.1828	6.4946	2.5284	3.1160	2.5549	1.7778		5.6140	5.3191	2.5414	3.1022	2.6021	3.1566
H13	6.8828	5.4636	1.1089	2.4749	3.0197	4.4723	1.8036	7.6423	7.0633	7.2894	5.3191	5.6140		1.8135	5.0113	4.6781	3.2656	2.7215
H14	6.8828	5.4636	1.1089	2.4749	3.0197	4.4723	1.8036	7.6423	7.2894	7.0633	5.6140	5.3191	1.8135		4.6781	5.0113	2.7215	3.2656
H15	2.8086	2.1849	4.5411	2.9626	2.1769	1.1122	5.2926	3.8277	3.1772	2.6283	3.1022	2.5414	5.0113	4.6781		1.7803	2.5403	3.1066
H16	2.8086	2.1849	4.5411	2.9626	2.1769	1.1122	5.2926	3.8277	2.6283	3.1772	2.5414	3.1022	4.6781	5.0113	1.7803		3.1066	2.5403
H17	4.2674	2.8321	2.9555	2.4515	1.1112	2.1938	3.9795	4.9581	4.8389	4.4945	3.1566	2.6021	3.2656	2.7215	2.5403	3.1066		1.7962
H18	4.2674	2.8321	2.9555	2.4515	1.1112	2.1938	3.9795	4.9581	4.4945	4.8389	2.6021	3.1566	2.7215	3.2656	3.1066	2.5403	1.7962

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	113.005	C1	C2	H11	109.518
C1	C2	H12	109.518	C2	C1	H8	111.422
C2	C1	H9	111.309	C2	C1	H10	111.309
C2	C6	C5	112.772	C2	C6	H15	109.479
C2	C6	H16	109.479	C3	S4	C5	99.308
S4	C3	H7	106.719	S4	C3	H13	111.170
S4	C3	H14	111.170	S4	C5	C6	110.704
S4	C5	H17	108.446	S4	C5	H18	108.446
C5	C6	H15	109.288	C5	C6	H16	109.288
C6	C2	H11	109.273	C6	C2	H12	109.273
C6	C5	H17	110.657	C6	C5	H18	110.657
H7	C3	H13	108.991	H7	C3	H14	108.991
H8	C1	H9	107.615	H8	C1	H10	107.615
H9	C1	H10	107.367	H11	C2	H12	106.014
H13	C3	H14	109.711	H15	C6	H16	106.329
H17	C5	H18	107.836

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.024
2	C	-0.011
3	C	-0.081
4	S	-0.069
5	C	-0.069
6	C	0.030
7	H	0.039
8	H	0.000
9	H	0.007
10	H	0.007
11	H	-0.007
12	H	-0.007
13	H	0.040
14	H	0.040
15	H	0.003
16	H	0.003
17	H	0.024
18	H	0.024

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

	x	y	z	Total
	-0.998	1.029	0.000	1.433
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.890	2.786	0.000
y	2.786	-45.249	0.000
z	0.000	0.000	-48.355

Traceless
	x	y	z
x	-1.088	2.786	0.000
y	2.786	2.874	0.000
z	0.000	0.000	-1.786

Polar
3z²-r²	-3.571
x²-y²	-2.641
xy	2.786
xz	0.000
yz	0.000

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

	x	y	z
x	13.906	2.474	0.000
y	2.474	12.161	0.000
z	0.000	0.000	8.876

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/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: BLYP/cc-pVDZ

States and conformations

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