CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-595.577510
Energy at 298.15K	-595.590022
Nuclear repulsion energy	294.600163

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3065	3044	6.74
2	A'	3035	3015	33.80
3	A'	2964	2943	14.65
4	A'	2963	2943	64.41
5	A'	2959	2938	56.98
6	A'	2947	2927	4.97
7	A'	2945	2925	7.03
8	A'	1460	1450	6.40
9	A'	1447	1437	1.13
10	A'	1436	1426	0.32
11	A'	1431	1421	1.23
12	A'	1427	1417	11.21
13	A'	1362	1352	1.94
14	A'	1337	1328	3.41
15	A'	1302	1293	2.74
16	A'	1281	1272	4.61
17	A'	1196	1188	14.94
18	A'	1091	1084	2.17
19	A'	1045	1037	0.91
20	A'	1008	1001	0.40
21	A'	945	938	5.35
22	A'	877	871	0.94
23	A'	747	742	1.61
24	A'	702	697	2.01
25	A'	407	404	0.43
26	A'	303	301	0.43
27	A'	227	226	0.01
28	A'	111	110	0.81
29	A"	3037	3016	9.47
30	A"	3029	3008	53.52
31	A"	3005	2985	42.51
32	A"	2984	2963	0.10
33	A"	2968	2947	2.83
34	A"	1447	1437	7.42
35	A"	1416	1406	7.45
36	A"	1287	1278	0.34
37	A"	1259	1250	0.24
38	A"	1185	1177	0.20
39	A"	1034	1027	0.40
40	A"	940	933	3.49
41	A"	893	887	0.52
42	A"	770	764	0.00
43	A"	719	714	4.67
44	A"	239	237	0.02
45	A"	178	176	0.53
46	A"	128	127	0.02
47	A"	87	87	0.70
48	A"	57	57	0.59

Unscaled Zero Point Vibrational Energy (zpe) 34338.2 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 34101.3 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 PBEPBE/cc-pVTZ

A	B	C
0.36688	0.03142	0.02975

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.896	-2.067	0.000
C2	-2.209	-0.701	0.000
C3	2.312	2.119	0.000
S4	1.819	0.369	0.000
C5	0.000	0.564	0.000
C6	-0.680	-0.802	0.000
H7	3.409	2.141	0.000
H8	-3.990	-1.967	0.000
H9	-2.613	-2.653	0.887
H10	-2.613	-2.653	-0.887
H11	-2.535	-0.123	0.881
H12	-2.535	-0.123	-0.881
H13	1.947	2.634	0.899
H14	1.947	2.634	-0.899
H15	-0.349	-1.374	-0.882
H16	-0.349	-1.374	0.882
H17	-0.293	1.142	-0.891
H18	-0.293	1.142	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5290	6.6811	5.3065	3.9125	2.5508	7.5796	1.0989	1.1001	1.1001	2.1645	2.1645	6.8087	6.8087	2.7823	2.7823	4.2260	4.2260
C2	1.5290		5.3282	4.1677	2.5457	1.5324	6.2956	2.1854	2.1824	2.1824	1.1028	1.1028	5.4040	5.4040	2.1661	2.1661	2.8031	2.8031
C3	6.6811	5.3282		1.8182	2.7860	4.1817	1.0967	7.5107	6.9150	6.9150	5.4125	5.4125	1.0984	1.0984	4.4792	4.4792	2.9219	2.9219
S4	5.3065	4.1677	1.8182		1.8296	2.7600	2.3810	6.2611	5.4373	5.4373	4.4694	4.4694	2.4408	2.4408	2.9186	2.9186	2.4195	2.4195
C5	3.9125	2.5457	2.7860	1.8296		1.5267	3.7557	4.7254	4.2390	4.2390	2.7703	2.7703	2.9804	2.9804	2.1586	2.1586	1.1014	1.1014
C6	2.5508	1.5324	4.1817	2.7600	1.5267		5.0382	3.5087	2.8195	2.8195	2.1629	2.1629	4.4182	4.4182	1.1025	1.1025	2.1731	2.1731
H7	7.5796	6.2956	1.0967	2.3810	3.7557	5.0382		8.4628	7.7484	7.7484	6.4210	6.4210	1.7850	1.7850	5.2212	5.2212	3.9367	3.9367
H8	1.0989	2.1854	7.5107	6.2611	4.7254	3.5087	8.4628		1.7753	1.7753	2.5090	2.5090	7.5651	7.5651	3.7927	3.7927	4.9116	4.9116
H9	1.1001	2.1824	6.9150	5.4373	4.2390	2.8195	7.7484	1.7753		1.7740	2.5314	3.0878	6.9825	7.2072	3.1452	2.6003	4.7900	4.4477
H10	1.1001	2.1824	6.9150	5.4373	4.2390	2.8195	7.7484	1.7753	1.7740		3.0878	2.5314	7.2072	6.9825	2.6003	3.1452	4.4477	4.7900
H11	2.1645	1.1028	5.4125	4.4694	2.7703	2.1629	6.4210	2.5090	2.5314	3.0878		1.7623	5.2623	5.5550	3.0746	2.5186	3.1248	2.5737
H12	2.1645	1.1028	5.4125	4.4694	2.7703	2.1629	6.4210	2.5090	3.0878	2.5314	1.7623		5.5550	5.2623	2.5186	3.0746	2.5737	3.1248
H13	6.8087	5.4040	1.0984	2.4408	2.9804	4.4182	1.7850	7.5651	6.9825	7.2072	5.2623	5.5550		1.7972	4.9513	4.6199	3.2328	2.6922
H14	6.8087	5.4040	1.0984	2.4408	2.9804	4.4182	1.7850	7.5651	7.2072	6.9825	5.5550	5.2623	1.7972		4.6199	4.9513	2.6922	3.2328
H15	2.7823	2.1661	4.4792	2.9186	2.1586	1.1025	5.2212	3.7927	3.1452	2.6003	3.0746	2.5186	4.9513	4.6199		1.7648	2.5166	3.0787
H16	2.7823	2.1661	4.4792	2.9186	2.1586	1.1025	5.2212	3.7927	2.6003	3.1452	2.5186	3.0746	4.6199	4.9513	1.7648		3.0787	2.5166
H17	4.2260	2.8031	2.9219	2.4195	1.1014	2.1731	3.9367	4.9116	4.7900	4.4477	3.1248	2.5737	3.2328	2.6922	2.5166	3.0787		1.7822
H18	4.2260	2.8031	2.9219	2.4195	1.1014	2.1731	3.9367	4.9116	4.4477	4.7900	2.5737	3.1248	2.6922	3.2328	3.0787	2.5166	1.7822

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	112.862	C1	C2	H11	109.595
C1	C2	H12	109.595	C2	C1	H8	111.485
C2	C1	H9	111.171	C2	C1	H10	111.171
C2	C6	C5	112.646	C2	C6	H15	109.512
C2	C6	H16	109.512	C3	S4	C5	99.586
S4	C3	H7	106.915	S4	C3	H13	111.205
S4	C3	H14	111.205	S4	C5	C6	110.312
S4	C5	H17	108.717	S4	C5	H18	108.717
C5	C6	H15	109.318	C5	C6	H16	109.318
C6	C2	H11	109.242	C6	C2	H12	109.242
C6	C5	H17	110.513	C6	C5	H18	110.513
H7	C3	H13	108.815	H7	C3	H14	108.815
H8	C1	H9	107.675	H8	C1	H10	107.675
H9	C1	H10	107.472	H11	C2	H12	106.077
H13	C3	H14	109.788	H15	C6	H16	106.336
H17	C5	H18	108.002

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.294
2	C	-0.149
3	C	-0.286
4	S	-0.097
5	C	-0.137
6	C	-0.151
7	H	0.111
8	H	0.096
9	H	0.092
10	H	0.092
11	H	0.080
12	H	0.080
13	H	0.104
14	H	0.104
15	H	0.089
16	H	0.089
17	H	0.089
18	H	0.089

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

	x	y	z	Total
	-1.085	1.124	0.000	1.562
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.146	2.968	0.000
y	2.968	-45.372	0.000
z	0.000	0.000	-48.340

Traceless
	x	y	z
x	-1.290	2.968	0.000
y	2.968	2.871	0.000
z	0.000	0.000	-1.581

Polar
3z²-r²	-3.162
x²-y²	-2.774
xy	2.968
xz	0.000
yz	0.000

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

	x	y	z
x	14.927	2.515	0.000
y	2.515	13.244	0.000
z	0.000	0.000	9.834

<r²> (average value of r²) Å²

<r²>	373.134
(<r²>)^1/2	19.317

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

using model chemistry: PBEPBE/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: PBEPBE/cc-pVTZ

States and conformations

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