CCCBDB calculation results Page

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

Energy calculated at LSDA/aug-cc-pVDZ

	hartrees
Energy at 0K	-593.833559
Energy at 298.15K	-593.846033
Nuclear repulsion energy	297.235521

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 LSDA/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3089	3054	2.57
2	A'	3065	3030	20.63
3	A'	2969	2935	34.83
4	A'	2963	2930	15.28
5	A'	2961	2928	55.23
6	A'	2952	2919	1.22
7	A'	2944	2911	19.84
8	A'	1412	1396	10.38
9	A'	1397	1382	1.21
10	A'	1391	1375	0.80
11	A'	1381	1365	0.90
12	A'	1368	1352	12.69
13	A'	1334	1319	8.75
14	A'	1320	1305	2.49
15	A'	1259	1245	2.26
16	A'	1243	1229	3.97
17	A'	1162	1149	7.16
18	A'	1102	1090	2.50
19	A'	1082	1070	0.72
20	A'	1050	1038	0.19
21	A'	923	912	6.41
22	A'	880	870	1.87
23	A'	783	774	1.17
24	A'	732	724	2.49
25	A'	410	406	0.28
26	A'	312	308	0.41
27	A'	227	224	0.01
28	A'	110	109	0.95
29	A"	3052	3017	4.09
30	A"	3049	3014	29.11
31	A"	3016	2982	34.79
32	A"	2997	2963	0.13
33	A"	2983	2949	1.93
34	A"	1398	1382	10.54
35	A"	1356	1341	10.10
36	A"	1253	1239	0.54
37	A"	1228	1214	0.16
38	A"	1157	1144	0.27
39	A"	1011	999	0.36
40	A"	911	901	3.94
41	A"	874	864	0.54
42	A"	755	746	0.00
43	A"	707	699	5.43
44	A"	241	239	0.01
45	A"	165	163	0.44
46	A"	125	124	0.06
47	A"	84	83	0.66
48	A"	56	56	0.73

Unscaled Zero Point Vibrational Energy (zpe) 34116.1 cm^-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 33730.6 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 LSDA/aug-cc-pVDZ

A	B	C
0.36532	0.03234	0.03058

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

Geometric Data calculated at LSDA/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.838	-2.060	0.000
C2	-2.173	-0.703	0.000
C3	2.245	2.115	0.000
S4	1.800	0.370	0.000
C5	0.000	0.554	0.000
C6	-0.663	-0.799	0.000
H7	3.348	2.178	0.000
H8	-3.941	-1.980	0.000
H9	-2.542	-2.647	0.893
H10	-2.542	-2.647	-0.893
H11	-2.501	-0.119	0.886
H12	-2.501	-0.119	-0.886
H13	1.860	2.624	0.906
H14	1.860	2.624	-0.906
H15	-0.326	-1.376	-0.888
H16	-0.326	-1.376	0.888
H17	-0.302	1.135	-0.898
H18	-0.302	1.135	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		1.5105	6.5769	5.2352	3.8582	2.5134	7.4979	1.1062	1.1084	1.1084	2.1596	2.1596	6.6953	6.6953	2.7502	2.7502	4.1760	4.1760
C2	1.5105		5.2398	4.1148	2.5106	1.5125	6.2274	2.1812	2.1702	2.1702	1.1111	1.1111	5.3063	5.3063	2.1565	2.1565	2.7719	2.7719
C3	6.5769	5.2398		1.8007	2.7337	4.1165	1.1051	7.4185	6.8105	6.8105	5.3198	5.3198	1.1076	1.1076	4.4251	4.4251	2.8728	2.8728
S4	5.2352	4.1148	1.8007		1.8090	2.7262	2.3804	6.2032	5.3618	5.3618	4.4183	4.4183	2.4297	2.4297	2.8905	2.8905	2.4102	2.4102
C5	3.8582	2.5106	2.7337	1.8090		1.5070	3.7208	4.6859	4.1841	4.1841	2.7378	2.7378	2.9264	2.9264	2.1495	2.1495	1.1110	1.1110
C6	2.5134	1.5125	4.1165	2.7262	1.5070		4.9951	3.4842	2.7824	2.7824	2.1505	2.1505	4.3479	4.3479	1.1113	1.1113	2.1623	2.1623
H7	7.4979	6.2274	1.1051	2.3804	3.7208	4.9951		8.3918	7.6661	7.6661	6.3463	6.3463	1.7977	1.7977	5.1881	5.1881	3.9011	3.9011
H8	1.1062	2.1812	7.4185	6.2032	4.6859	3.4842	8.3918		1.7880	1.7880	2.5145	2.5145	7.4617	7.4617	3.7711	3.7711	4.8736	4.8736
H9	1.1084	2.1702	6.8105	5.3618	4.1841	2.7824	7.6661	1.7880		1.7851	2.5276	3.0909	6.8675	7.0990	3.1139	2.5547	4.7458	4.3952
H10	1.1084	2.1702	6.8105	5.3618	4.1841	2.7824	7.6661	1.7880	1.7851		3.0909	2.5276	7.0990	6.8675	2.5547	3.1139	4.3952	4.7458
H11	2.1596	1.1111	5.3198	4.4183	2.7378	2.1505	6.3463	2.5145	2.5276	3.0909		1.7730	5.1526	5.4553	3.0753	2.5117	3.0970	2.5314
H12	2.1596	1.1111	5.3198	4.4183	2.7378	2.1505	6.3463	2.5145	3.0909	2.5276	1.7730		5.4553	5.1526	2.5117	3.0753	2.5314	3.0970
H13	6.6953	5.3063	1.1076	2.4297	2.9264	4.3479	1.7977	7.4617	6.8675	7.0990	5.1526	5.4553		1.8112	4.8985	4.5584	3.1853	2.6257
H14	6.6953	5.3063	1.1076	2.4297	2.9264	4.3479	1.7977	7.4617	7.0990	6.8675	5.4553	5.1526	1.8112		4.5584	4.8985	2.6257	3.1853
H15	2.7502	2.1565	4.4251	2.8905	2.1495	1.1113	5.1881	3.7711	3.1139	2.5547	3.0753	2.5117	4.8985	4.5584		1.7759	2.5108	3.0810
H16	2.7502	2.1565	4.4251	2.8905	2.1495	1.1113	5.1881	3.7711	2.5547	3.1139	2.5117	3.0753	4.5584	4.8985	1.7759		3.0810	2.5108
H17	4.1760	2.7719	2.8728	2.4102	1.1110	2.1623	3.9011	4.8736	4.7458	4.3952	3.0970	2.5314	3.1853	2.6257	2.5108	3.0810		1.7954
H18	4.1760	2.7719	2.8728	2.4102	1.1110	2.1623	3.9011	4.8736	4.3952	4.7458	2.5314	3.0970	2.6257	3.1853	3.0810	2.5108	1.7954

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	112.495	C1	C2	H11	109.987
C1	C2	H12	109.987	C2	C1	H8	112.006
C2	C1	H9	110.995	C2	C1	H10	110.995
C2	C6	C5	112.500	C2	C6	H15	109.606
C2	C6	H16	109.606	C3	S4	C5	98.461
S4	C3	H7	107.585	S4	C3	H13	111.075
S4	C3	H14	111.075	S4	C5	C6	110.268
S4	C5	H17	108.905	S4	C5	H18	108.905
C5	C6	H15	109.429	C5	C6	H16	109.429
C6	C2	H11	109.152	C6	C2	H12	109.152
C6	C5	H17	110.451	C6	C5	H18	110.451
H7	C3	H13	108.665	H7	C3	H14	108.665
H8	C1	H9	107.681	H8	C1	H10	107.681
H9	C1	H10	107.277	H11	C2	H12	105.846
H13	C3	H14	109.691	H15	C6	H16	106.067
H17	C5	H18	107.800

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.570
2	C	0.923
3	C	0.484
4	S	0.303
5	C	0.460
6	C	0.758
7	H	-0.258
8	H	-0.190
9	H	-0.188
10	H	-0.188
11	H	-0.383
12	H	-0.383
13	H	-0.178
14	H	-0.178
15	H	-0.416
16	H	-0.416
17	H	-0.359
18	H	-0.359

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

	x	y	z	Total
	-1.143	1.165	0.000	1.632
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.527	3.229	0.000
y	3.229	-45.722	0.000
z	0.000	0.000	-48.770

Traceless
	x	y	z
x	-1.281	3.229	0.000
y	3.229	2.926	0.000
z	0.000	0.000	-1.646

Polar
3z²-r²	-3.291
x²-y²	-2.805
xy	3.229
xz	0.000
yz	0.000

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

	x	y	z
x	15.656	2.322	0.000
y	2.322	14.314	0.000
z	0.000	0.000	11.186

<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: LSDA/aug-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: LSDA/aug-cc-pVDZ

States and conformations

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