CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-595.684671
Energy at 298.15K	-595.697389
HF Energy	-595.684671
Nuclear repulsion energy	296.827904

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3029	6.15
2	A'	3118	2997	33.64
3	A'	3047	2929	19.89
4	A'	3043	2924	90.29
5	A'	3040	2922	21.07
6	A'	3031	2913	3.42
7	A'	3028	2910	5.97
8	A'	1506	1447	7.65
9	A'	1493	1435	1.19
10	A'	1483	1426	0.42
11	A'	1479	1421	0.55
12	A'	1474	1417	11.92
13	A'	1409	1354	3.05
14	A'	1395	1340	2.92
15	A'	1351	1298	2.01
16	A'	1330	1278	4.90
17	A'	1242	1194	12.85
18	A'	1132	1088	2.21
19	A'	1084	1042	0.83
20	A'	1046	1006	0.33
21	A'	980	942	5.41
22	A'	907	872	1.04
23	A'	788	758	1.63
24	A'	737	708	1.94
25	A'	420	404	0.37
26	A'	315	303	0.44
27	A'	235	226	0.01
28	A'	115	110	0.86
29	A"	3126	3005	9.54
30	A"	3111	2990	57.04
31	A"	3092	2972	34.73
32	A"	3070	2951	0.47
33	A"	3053	2935	2.54
34	A"	1493	1435	7.97
35	A"	1462	1405	8.32
36	A"	1330	1279	0.32
37	A"	1303	1252	0.24
38	A"	1227	1179	0.19
39	A"	1073	1031	0.38
40	A"	973	935	3.21
41	A"	923	887	0.57
42	A"	793	762	0.00
43	A"	739	710	4.59
44	A"	245	236	0.03
45	A"	181	174	0.56
46	A"	131	126	0.03
47	A"	90	86	0.72
48	A"	58	56	0.71

Unscaled Zero Point Vibrational Energy (zpe) 35425.2 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 34047.2 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 HSEh1PBE/cc-pVTZ

A	B	C
0.37251	0.03189	0.03020

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	-2.518	0.000
C2	-1.922	-1.036	0.000
C3	1.780	2.253	0.000
S4	1.517	0.750	0.000
C5	0.000	0.592	0.000
C6	-0.400	-0.889	0.000
H7	2.854	2.448	0.000
H8	-3.396	-2.616	0.000
H9	-1.907	-3.014	0.865
H10	-1.907	-3.014	-0.865
H11	-2.330	-0.569	0.894
H12	-2.330	-0.569	-0.894
H13	1.350	2.733	0.907
H14	1.350	2.733	-0.907
H15	0.008	-1.355	-0.897
H16	0.008	-1.355	0.897
H17	-0.431	1.077	-0.872
H18	-0.431	1.077	0.872

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5321	6.2841	5.0324	3.8734	2.5103	7.1636	1.0907	1.0756	1.0756	2.1445	2.1445	6.4639	6.4639	2.7438	2.7438	4.1486	4.1486
C2	1.5321		4.9516	3.8746	2.5179	1.5286	5.9107	2.1614	2.1595	2.1595	1.0882	1.0882	5.0719	5.0719	2.1513	2.1513	2.7284	2.7284
C3	6.2841	4.9516		1.5258	2.4352	3.8242	1.0911	7.1064	6.4875	6.4875	5.0648	5.0648	1.1124	1.1124	4.1184	4.1184	2.6525	2.6525
S4	5.0324	3.8746	1.5258		1.5252	2.5221	2.1605	5.9556	5.1616	5.1616	4.1636	4.1636	2.1863	2.1863	2.7408	2.7408	2.1596	2.1596
C5	3.8734	2.5179	2.4352	1.5252		1.5333	3.4042	4.6713	4.1696	4.1696	2.7519	2.7519	2.6887	2.6887	2.1427	2.1427	1.0875	1.0875
C6	2.5103	1.5286	3.8242	2.5221	1.5333		4.6602	3.4583	2.7453	2.7453	2.1507	2.1507	4.1229	4.1229	1.0896	1.0896	2.1507	2.1507
H7	7.1636	5.9107	1.0911	2.1605	3.4042	4.6602		8.0436	7.2968	7.2968	6.0634	6.0634	1.7792	1.7792	4.8332	4.8332	3.6650	3.6650
H8	1.0907	2.1614	7.1064	5.9556	4.6713	3.4583	8.0436		1.7678	1.7678	2.4755	2.4755	7.2078	7.2078	3.7392	3.7392	4.8153	4.8153
H9	1.0756	2.1595	6.4875	5.1616	4.1696	2.7453	7.2968	1.7678		1.7294	2.4822	3.0421	6.6057	6.8390	3.0858	2.5341	4.6832	4.3492
H10	1.0756	2.1595	6.4875	5.1616	4.1696	2.7453	7.2968	1.7678	1.7294		3.0421	2.4822	6.8390	6.6057	2.5341	3.0858	4.3492	4.6832
H11	2.1445	1.0882	5.0648	4.1636	2.7519	2.1507	6.0634	2.4755	2.4822	3.0421		1.7883	4.9434	5.2613	3.0477	2.4661	3.0710	2.5123
H12	2.1445	1.0882	5.0648	4.1636	2.7519	2.1507	6.0634	2.4755	3.0421	2.4822	1.7883		5.2613	4.9434	2.4661	3.0477	2.5123	3.0710
H13	6.4639	5.0719	1.1124	2.1863	2.6887	4.1229	1.7792	7.2078	6.6057	6.8390	4.9434	5.2613		1.8140	4.6647	4.3019	3.0133	2.4322
H14	6.4639	5.0719	1.1124	2.1863	2.6887	4.1229	1.7792	7.2078	6.8390	6.6057	5.2613	4.9434	1.8140		4.3019	4.6647	2.4322	3.0133
H15	2.7438	2.1513	4.1184	2.7408	2.1427	1.0896	4.8332	3.7392	3.0858	2.5341	3.0477	2.4661	4.6647	4.3019		1.7932	2.4710	3.0388
H16	2.7438	2.1513	4.1184	2.7408	2.1427	1.0896	4.8332	3.7392	2.5341	3.0858	2.4661	3.0477	4.3019	4.6647	1.7932		3.0388	2.4710
H17	4.1486	2.7284	2.6525	2.1596	1.0875	2.1507	3.6650	4.8153	4.6832	4.3492	3.0710	2.5123	3.0133	2.4322	2.4710	3.0388		1.7445
H18	4.1486	2.7284	2.6525	2.1596	1.0875	2.1507	3.6650	4.8153	4.3492	4.6832	2.5123	3.0710	2.4322	3.0133	3.0388	2.4710	1.7445

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	110.199	C1	C2	H11	108.665
C1	C2	H12	108.665	C2	C1	H8	109.846
C2	C1	H9	110.589	C2	C1	H10	110.589
C2	C6	C5	110.635	C2	C6	H15	109.356
C2	C6	H16	109.356	C3	S4	C5	105.906
S4	C3	H7	110.194	S4	C3	H13	110.962
S4	C3	H14	110.962	S4	C5	C6	111.096
S4	C5	H17	110.375	S4	C5	H18	110.375
C5	C6	H15	108.370	C5	C6	H16	108.370
C6	C2	H11	109.395	C6	C2	H12	109.395
C6	C5	H17	109.113	C6	C5	H18	109.113
H7	C3	H13	107.685	H7	C3	H14	107.685
H8	C1	H9	109.379	H8	C1	H10	109.379
H9	C1	H10	107.005	H11	C2	H12	110.511
H13	C3	H14	109.239	H15	C6	H16	110.746
H17	C5	H18	106.655

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.299
2	C	-0.165
3	C	-0.287
4	S	-0.104
5	C	-0.147
6	C	-0.172
7	H	0.114
8	H	0.100
9	H	0.094
10	H	0.094
11	H	0.087
12	H	0.087
13	H	0.105
14	H	0.105
15	H	0.098
16	H	0.098
17	H	0.096
18	H	0.096

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

	x	y	z	Total
	-1.117	1.174	0.000	1.621
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.894	3.026	0.000
y	3.026	-44.918	0.000
z	0.000	0.000	-47.937

Traceless
	x	y	z
x	-1.466	3.026	0.000
y	3.026	2.997	0.000
z	0.000	0.000	-1.531

Polar
3z²-r²	-3.062
x²-y²	-2.975
xy	3.026
xz	0.000
yz	0.000

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

	x	y	z
x	14.190	2.301	0.000
y	2.301	12.701	0.000
z	0.000	0.000	9.505

<r²> (average value of r²) Å²

<r²>	367.761
(<r²>)^1/2	19.177

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

using model chemistry: HSEh1PBE/cc-pVTZ

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: HSEh1PBE/cc-pVTZ

States and conformations

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