CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-595.860891
Energy at 298.15K	-595.873565
Nuclear repulsion energy	294.772785

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 B3PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3047	5.10
2	A'	3125	3016	30.98
3	A'	3039	2933	3.55
4	A'	3038	2932	72.42
5	A'	3036	2930	56.39
6	A'	3029	2923	10.52
7	A'	3026	2920	5.17
8	A'	1482	1430	4.94
9	A'	1470	1418	0.56
10	A'	1463	1412	1.06
11	A'	1457	1406	0.16
12	A'	1449	1398	11.70
13	A'	1398	1349	2.34
14	A'	1385	1336	3.65
15	A'	1330	1283	3.33
16	A'	1313	1267	5.15
17	A'	1226	1183	20.10
18	A'	1123	1084	1.45
19	A'	1084	1046	0.76
20	A'	1046	1009	0.21
21	A'	967	933	6.08
22	A'	905	873	0.78
23	A'	774	747	2.20
24	A'	726	701	2.59
25	A'	419	405	0.35
26	A'	313	302	0.47
27	A'	235	227	0.01
28	A'	115	111	0.82
29	A"	3132	3023	10.07
30	A"	3119	3010	48.41
31	A"	3095	2987	45.30
32	A"	3075	2967	0.85
33	A"	3058	2951	3.67
34	A"	1468	1417	7.07
35	A"	1437	1386	8.04
36	A"	1318	1271	0.26
37	A"	1291	1246	0.19
38	A"	1213	1170	0.29
39	A"	1060	1023	0.37
40	A"	958	925	4.37
41	A"	915	883	0.51
42	A"	791	763	0.00
43	A"	744	718	4.82
44	A"	253	244	0.04
45	A"	178	171	0.64
46	A"	130	126	0.01
47	A"	92	89	0.59
48	A"	56	54	0.65

Unscaled Zero Point Vibrational Energy (zpe) 35255.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34021.4 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 B3PW91/cc-pVDZ

A	B	C
0.36763	0.03146	0.02980

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.890	-2.067	0.000
C2	-2.205	-0.705	0.000
C3	2.306	2.120	0.000
S4	1.817	0.372	0.000
C5	0.000	0.561	0.000
C6	-0.679	-0.803	0.000
H7	3.405	2.144	0.000
H8	-3.987	-1.966	0.000
H9	-2.610	-2.657	0.888
H10	-2.610	-2.657	-0.888
H11	-2.533	-0.126	0.882
H12	-2.533	-0.126	-0.882
H13	1.941	2.638	0.900
H14	1.941	2.638	-0.900
H15	-0.345	-1.376	-0.883
H16	-0.345	-1.376	0.883
H17	-0.297	1.141	-0.892
H18	-0.297	1.141	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5250	6.6740	5.3019	3.9068	2.5468	7.5747	1.1011	1.1025	1.1025	2.1623	2.1623	6.8040	6.8040	2.7812	2.7812	4.2205	4.2205
C2	1.5250		5.3230	4.1638	2.5426	1.5287	6.2925	2.1833	2.1825	2.1825	1.1051	1.1051	5.4015	5.4015	2.1654	2.1654	2.8004	2.8004
C3	6.6740	5.3230		1.8156	2.7839	4.1787	1.0992	7.5038	6.9125	6.9125	5.4077	5.4077	1.1011	1.1011	4.4764	4.4764	2.9208	2.9208
S4	5.3019	4.1638	1.8156		1.8271	2.7593	2.3801	6.2574	5.4372	5.4372	4.4666	4.4666	2.4419	2.4419	2.9176	2.9176	2.4197	2.4197
C5	3.9068	2.5426	2.7839	1.8271		1.5243	3.7555	4.7206	4.2377	4.2377	2.7688	2.7688	2.9819	2.9819	2.1573	2.1573	1.1038	1.1038
C6	2.5468	1.5287	4.1787	2.7593	1.5243		5.0373	3.5061	2.8201	2.8201	2.1619	2.1619	4.4182	4.4182	1.1046	1.1046	2.1726	2.1726
H7	7.5747	6.2925	1.0992	2.3801	3.7555	5.0373		8.4585	7.7478	7.7478	6.4185	6.4185	1.7885	1.7885	5.2196	5.2196	3.9381	3.9381
H8	1.1011	2.1833	7.5038	6.2574	4.7206	3.5061	8.4585		1.7781	1.7781	2.5060	2.5060	7.5600	7.5600	3.7934	3.7934	4.9057	4.9057
H9	1.1025	2.1825	6.9125	5.4372	4.2377	2.8201	7.7478	1.7781		1.7768	2.5325	3.0899	6.9822	7.2076	3.1476	2.6017	4.7897	4.4467
H10	1.1025	2.1825	6.9125	5.4372	4.2377	2.8201	7.7478	1.7781	1.7768		3.0899	2.5325	7.2076	6.9822	2.6017	3.1476	4.4467	4.7897
H11	2.1623	1.1051	5.4077	4.4666	2.7688	2.1619	6.4185	2.5060	2.5325	3.0899		1.7637	5.2590	5.5528	3.0768	2.5201	3.1225	2.5700
H12	2.1623	1.1051	5.4077	4.4666	2.7688	2.1619	6.4185	2.5060	3.0899	2.5325	1.7637		5.5528	5.2590	2.5201	3.0768	2.5700	3.1225
H13	6.8040	5.4015	1.1011	2.4419	2.9819	4.4182	1.7885	7.5600	6.9822	7.2076	5.2590	5.5528		1.8007	4.9523	4.6200	3.2343	2.6926
H14	6.8040	5.4015	1.1011	2.4419	2.9819	4.4182	1.7885	7.5600	7.2076	6.9822	5.5528	5.2590	1.8007		4.6200	4.9523	2.6926	3.2343
H15	2.7812	2.1654	4.4764	2.9176	2.1573	1.1046	5.2196	3.7934	3.1476	2.6017	3.0768	2.5201	4.9523	4.6200		1.7665	2.5175	3.0802
H16	2.7812	2.1654	4.4764	2.9176	2.1573	1.1046	5.2196	3.7934	2.6017	3.1476	2.5201	3.0768	4.6200	4.9523	1.7665		3.0802	2.5175
H17	4.2205	2.8004	2.9208	2.4197	1.1038	2.1726	3.9381	4.9057	4.7897	4.4467	3.1225	2.5700	3.2343	2.6926	2.5175	3.0802		1.7830
H18	4.2205	2.8004	2.9208	2.4197	1.1038	2.1726	3.9381	4.9057	4.4467	4.7897	2.5700	3.1225	2.6926	3.2343	3.0802	2.5175	1.7830

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	113.029	C1	C2	H11	109.564
C1	C2	H12	109.564	C2	C1	H8	111.461
C2	C1	H9	111.312	C2	C1	H10	111.312
C2	C6	C5	112.779	C2	C6	H15	109.579
C2	C6	H16	109.579	C3	S4	C5	99.677
S4	C3	H7	106.896	S4	C3	H13	111.322
S4	C3	H14	111.322	S4	C5	C6	110.509
S4	C5	H17	108.770	S4	C5	H18	108.770
C5	C6	H15	109.249	C5	C6	H16	109.249
C6	C2	H11	109.278	C6	C2	H12	109.278
C6	C5	H17	110.493	C6	C5	H18	110.493
H7	C3	H13	108.748	H7	C3	H14	108.748
H8	C1	H9	107.588	H8	C1	H10	107.588
H9	C1	H10	107.372	H11	C2	H12	105.877
H13	C3	H14	109.703	H15	C6	H16	106.189
H17	C5	H18	107.733

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.073
2	C	-0.106
3	C	-0.180
4	S	-0.073
5	C	-0.154
6	C	-0.062
7	H	0.078
8	H	0.039
9	H	0.043
10	H	0.043
11	H	0.035
12	H	0.035
13	H	0.074
14	H	0.074
15	H	0.047
16	H	0.047
17	H	0.065
18	H	0.065

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

	x	y	z	Total
	-1.073	1.128	0.000	1.557
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.283	3.003	0.000
y	3.003	-44.390	0.000
z	0.000	0.000	-47.657

Traceless
	x	y	z
x	-1.260	3.003	0.000
y	3.003	3.080	0.000
z	0.000	0.000	-1.820

Polar
3z²-r²	-3.641
x²-y²	-2.893
xy	3.003
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>	372.128
(<r²>)^1/2	19.291

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

using model chemistry: B3PW91/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: B3PW91/cc-pVDZ

States and conformations

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