CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-590.786679
Energy at 298.15K	-590.799282
Nuclear repulsion energy	293.528297

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3068	1.33
2	A'	3069	3019	18.15
3	A'	3002	2953	9.65
4	A'	2991	2942	36.67
5	A'	2982	2933	23.23
6	A'	2978	2929	2.66
7	A'	2967	2918	3.40
8	A'	1507	1483	13.47
9	A'	1492	1467	6.03
10	A'	1481	1457	0.15
11	A'	1477	1453	13.28
12	A'	1465	1441	11.40
13	A'	1403	1380	11.12
14	A'	1350	1328	6.02
15	A'	1342	1320	0.33
16	A'	1309	1287	13.80
17	A'	1231	1211	9.36
18	A'	1124	1105	8.84
19	A'	1084	1066	1.53
20	A'	1043	1026	3.01
21	A'	973	957	14.86
22	A'	908	893	3.31
23	A'	736	724	4.18
24	A'	681	669	1.98
25	A'	419	412	0.55
26	A'	314	308	0.95
27	A'	220	216	0.01
28	A'	108	107	1.42
29	A"	3097	3047	5.91
30	A"	3061	3010	45.62
31	A"	3055	3005	3.15
32	A"	3025	2975	3.17
33	A"	3000	2951	1.22
34	A"	1501	1477	14.21
35	A"	1470	1446	20.04
36	A"	1317	1296	0.22
37	A"	1297	1276	0.22
38	A"	1218	1198	0.64
39	A"	1067	1049	0.03
40	A"	960	944	11.32
41	A"	919	904	1.20
42	A"	793	780	0.03
43	A"	748	735	11.13
44	A"	260	256	0.02
45	A"	163	161	0.57
46	A"	133	131	0.01
47	A"	96	95	0.95
48	A"	56	55	0.74

Unscaled Zero Point Vibrational Energy (zpe) 35006.6 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 34432.5 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/3-21G

A	B	C
0.34688	0.03171	0.02989

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

Geometric Data calculated at LSDA/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.962	-1.921	0.000
C2	-2.235	-0.584	0.000
C3	2.379	2.045	0.000
S4	1.849	0.255	0.000
C5	0.000	0.560	0.000
C6	-0.722	-0.770	0.000
H7	3.479	2.053	0.000
H8	-4.058	-1.789	0.000
H9	-2.685	-2.510	0.893
H10	-2.685	-2.510	-0.893
H11	-2.527	0.009	0.890
H12	-2.527	0.009	-0.890
H13	2.004	2.548	0.906
H14	2.004	2.548	-0.906
H15	-0.421	-1.355	-0.892
H16	-0.421	-1.355	0.892
H17	-0.254	1.147	-0.902
H18	-0.254	1.147	0.902

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5219	6.6527	5.2802	3.8634	2.5178	7.5687	1.1038	1.1057	1.1057	2.1690	2.1690	6.7420	6.7420	2.7516	2.7516	4.1903	4.1903
C2	1.5219		5.3105	4.1693	2.5104	1.5240	6.2934	2.1854	2.1710	2.1710	1.1085	1.1085	5.3478	5.3478	2.1634	2.1634	2.7810	2.7810
C3	6.6527	5.3105		1.8674	2.8049	4.1891	1.1003	7.4926	6.8705	6.8705	5.3858	5.3858	1.1017	1.1017	4.4947	4.4947	2.9243	2.9243
S4	5.2802	4.1693	1.8674		1.8741	2.7684	2.4275	6.2507	5.3858	5.3858	4.4721	4.4721	2.4707	2.4707	2.9229	2.9229	2.4556	2.4556
C5	3.8634	2.5104	2.8049	1.8741		1.5136	3.7864	4.6886	4.1755	4.1755	2.7349	2.7349	2.9650	2.9650	2.1541	2.1541	1.1056	1.1056
C6	2.5178	1.5240	4.1891	2.7684	1.5136		5.0625	3.4876	2.7711	2.7711	2.1574	2.1574	4.3895	4.3895	1.1084	1.1084	2.1700	2.1700
H7	7.5687	6.2934	1.1003	2.4275	3.7864	5.0625		8.4602	7.7221	7.7221	6.4066	6.4066	1.8004	1.8004	5.2564	5.2564	3.9458	3.9458
H8	1.1038	2.1854	7.4926	6.2507	4.6886	3.4876	8.4602		1.7896	1.7896	2.5238	2.5238	7.5087	7.5087	3.7695	3.7695	4.8893	4.8893
H9	1.1057	2.1710	6.8705	5.3858	4.1755	2.7711	7.7221	1.7896		1.7866	2.5241	3.0908	6.8980	7.1287	3.1061	2.5418	4.7447	4.3920
H10	1.1057	2.1710	6.8705	5.3858	4.1755	2.7711	7.7221	1.7896	1.7866		3.0908	2.5241	7.1287	6.8980	2.5418	3.1061	4.3920	4.7447
H11	2.1690	1.1085	5.3858	4.4721	2.7349	2.1574	6.4066	2.5238	2.5241	3.0908		1.7809	5.1939	5.4957	3.0773	2.5084	3.1103	2.5421
H12	2.1690	1.1085	5.3858	4.4721	2.7349	2.1574	6.4066	2.5238	3.0908	2.5241	1.7809		5.4957	5.1939	2.5084	3.0773	2.5421	3.1103
H13	6.7420	5.3478	1.1017	2.4707	2.9650	4.3895	1.8004	7.5087	6.8980	7.1287	5.1939	5.4957		1.8112	4.9348	4.5957	3.2137	2.6573
H14	6.7420	5.3478	1.1017	2.4707	2.9650	4.3895	1.8004	7.5087	7.1287	6.8980	5.4957	5.1939	1.8112		4.5957	4.9348	2.6573	3.2137
H15	2.7516	2.1634	4.4947	2.9229	2.1541	1.1084	5.2564	3.7695	3.1061	2.5418	3.0773	2.5084	4.9348	4.5957		1.7841	2.5077	3.0833
H16	2.7516	2.1634	4.4947	2.9229	2.1541	1.1084	5.2564	3.7695	2.5418	3.1061	2.5084	3.0773	4.5957	4.9348	1.7841		3.0833	2.5077
H17	4.1903	2.7810	2.9243	2.4556	1.1056	2.1700	3.9458	4.8893	4.7447	4.3920	3.1103	2.5421	3.2137	2.6573	2.5077	3.0833		1.8036
H18	4.1903	2.7810	2.9243	2.4556	1.1056	2.1700	3.9458	4.8893	4.3920	4.7447	2.5421	3.1103	2.6573	3.2137	3.0833	2.5077	1.8036

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	111.507	C1	C2	H11	110.102
C1	C2	H12	110.102	C2	C1	H8	111.692
C2	C1	H9	110.431	C2	C1	H10	110.431
C2	C6	C5	111.471	C2	C6	H15	109.529
C2	C6	H16	109.529	C3	S4	C5	97.125
S4	C3	H7	106.905	S4	C3	H13	109.946
S4	C3	H14	109.946	S4	C5	C6	109.147
S4	C5	H17	108.220	S4	C5	H18	108.220
C5	C6	H15	109.513	C5	C6	H16	109.513
C6	C2	H11	109.060	C6	C2	H12	109.060
C6	C5	H17	110.931	C6	C5	H18	110.931
H7	C3	H13	109.698	H7	C3	H14	109.698
H8	C1	H9	108.188	H8	C1	H10	108.188
H9	C1	H10	107.784	H11	C2	H12	106.890
H13	C3	H14	110.574	H15	C6	H16	107.188
H17	C5	H18	109.311

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.626
2	C	-0.423
3	C	-0.887
4	S	0.267
5	C	-0.663
6	C	-0.413
7	H	0.258
8	H	0.214
9	H	0.214
10	H	0.214
11	H	0.211
12	H	0.211
13	H	0.245
14	H	0.245
15	H	0.227
16	H	0.227
17	H	0.239
18	H	0.239

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

	x	y	z	Total
	-1.297	1.406	0.000	1.913
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.668	3.862	0.000
y	3.862	-44.344	0.000
z	0.000	0.000	-48.057

Traceless
	x	y	z
x	-1.468	3.862	0.000
y	3.862	3.519	0.000
z	0.000	0.000	-2.051

Polar
3z²-r²	-4.102
x²-y²	-3.324
xy	3.862
xz	0.000
yz	0.000

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

	x	y	z
x	12.349	1.901	0.000
y	1.901	10.395	0.000
z	0.000	0.000	7.888

<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/3-21G

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/3-21G

States and conformations

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