CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-595.579578
Energy at 298.15K	-595.592068
HF Energy	-595.579578
Nuclear repulsion energy	294.980142

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3067	3030	6.49
2	A'	3039	3002	32.40
3	A'	2965	2930	40.07
4	A'	2963	2927	33.61
5	A'	2959	2924	58.59
6	A'	2947	2911	0.04
7	A'	2946	2910	14.92
8	A'	1459	1442	6.78
9	A'	1446	1429	1.20
10	A'	1436	1419	0.27
11	A'	1430	1413	1.85
12	A'	1426	1409	11.03
13	A'	1361	1345	2.06
14	A'	1338	1321	3.40
15	A'	1303	1287	2.52
16	A'	1282	1266	4.27
17	A'	1197	1182	14.38
18	A'	1092	1078	2.14
19	A'	1047	1034	0.86
20	A'	1010	997	0.31
21	A'	944	932	5.29
22	A'	877	867	0.91
23	A'	751	742	1.20
24	A'	704	696	1.95
25	A'	408	403	0.43
26	A'	303	300	0.39
27	A'	228	226	0.01
28	A'	111	110	0.79
29	A"	3037	3000	8.77
30	A"	3032	2996	51.54
31	A"	3007	2971	41.70
32	A"	2985	2949	0.00
33	A"	2971	2935	2.85
34	A"	1447	1430	7.70
35	A"	1414	1397	7.82
36	A"	1287	1271	0.43
37	A"	1259	1243	0.18
38	A"	1184	1170	0.17
39	A"	1035	1022	0.47
40	A"	939	928	3.46
41	A"	893	882	0.53
42	A"	770	760	0.00
43	A"	719	710	4.51
44	A"	238	235	0.02
45	A"	179	177	0.50
46	A"	127	125	0.04
47	A"	86	85	0.64
48	A"	57	56	0.65

Unscaled Zero Point Vibrational Energy (zpe) 34351.8 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 33936.1 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/Def2TZVPP

A	B	C
0.36833	0.03149	0.02983

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.878	-2.096	0.000
C2	-2.203	-0.723	0.000
C3	2.291	2.139	0.000
S4	1.814	0.390	0.000
C5	0.000	0.563	0.000
C6	-0.671	-0.811	0.000
H7	3.387	2.179	0.000
H8	-3.973	-2.008	0.000
H9	-2.590	-2.679	0.887
H10	-2.590	-2.679	-0.887
H11	-2.533	-0.149	0.881
H12	-2.533	-0.149	-0.881
H13	1.920	2.651	0.898
H14	1.920	2.651	-0.898
H15	-0.336	-1.380	-0.883
H16	-0.336	-1.380	0.883
H17	-0.301	1.137	-0.891
H18	-0.301	1.137	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		1.5308	6.6829	5.3105	3.9188	2.5541	7.5850	1.0987	1.0997	1.0997	2.1655	2.1655	6.8092	6.8092	2.7845	2.7845	4.2293	4.2293
C2	1.5308		5.3276	4.1682	2.5504	1.5337	6.2980	2.1880	2.1824	2.1824	1.1024	1.1024	5.4021	5.4021	2.1662	2.1662	2.8047	2.8047
C3	6.6829	5.3276		1.8132	2.7808	4.1806	1.0969	7.5127	6.9153	6.9153	5.4114	5.4114	1.0983	1.0983	4.4793	4.4793	2.9186	2.9186
S4	5.3105	4.1682	1.8132		1.8228	2.7604	2.3821	6.2647	5.4405	5.4405	4.4684	4.4684	2.4354	2.4354	2.9215	2.9215	2.4138	2.4138
C5	3.9188	2.5504	2.7808	1.8228		1.5292	3.7529	4.7326	4.2431	4.2431	2.7747	2.7747	2.9751	2.9751	2.1602	2.1602	1.1014	1.1014
C6	2.5541	1.5337	4.1806	2.7604	1.5292		5.0407	3.5123	2.8208	2.8208	2.1635	2.1635	4.4164	4.4164	1.1021	1.1021	2.1732	2.1732
H7	7.5850	6.2980	1.0969	2.3821	3.7529	5.0407		8.4680	7.7529	7.7529	6.4221	6.4221	1.7840	1.7840	5.2255	5.2255	3.9349	3.9349
H8	1.0987	2.1880	7.5127	6.2647	4.7326	3.5123	8.4680		1.7752	1.7752	2.5115	2.5115	7.5658	7.5658	3.7948	3.7948	4.9160	4.9160
H9	1.0997	2.1824	6.9153	5.4405	4.2431	2.8208	7.7529	1.7752		1.7741	2.5308	3.0873	6.9817	7.2062	3.1459	2.6011	4.7913	4.4492
H10	1.0997	2.1824	6.9153	5.4405	4.2431	2.8208	7.7529	1.7752	1.7741		3.0873	2.5308	7.2062	6.9817	2.6011	3.1459	4.4492	4.7913
H11	2.1655	1.1024	5.4114	4.4684	2.7747	2.1635	6.4221	2.5115	2.5308	3.0873		1.7624	5.2599	5.5527	3.0742	2.5179	3.1263	2.5756
H12	2.1655	1.1024	5.4114	4.4684	2.7747	2.1635	6.4221	2.5115	3.0873	2.5308	1.7624		5.5527	5.2599	2.5179	3.0742	2.5756	3.1263
H13	6.8092	5.4021	1.0983	2.4354	2.9751	4.4164	1.7840	7.5658	6.9817	7.2062	5.2599	5.5527		1.7960	4.9504	4.6192	3.2289	2.6881
H14	6.8092	5.4021	1.0983	2.4354	2.9751	4.4164	1.7840	7.5658	7.2062	6.9817	5.5527	5.2599	1.7960		4.6192	4.9504	2.6881	3.2289
H15	2.7845	2.1662	4.4793	2.9215	2.1602	1.1021	5.2255	3.7948	3.1459	2.6011	3.0742	2.5179	4.9504	4.6192		1.7650	2.5164	3.0785
H16	2.7845	2.1662	4.4793	2.9215	2.1602	1.1021	5.2255	3.7948	2.6011	3.1459	2.5179	3.0742	4.6192	4.9504	1.7650		3.0785	2.5164
H17	4.2293	2.8047	2.9186	2.4138	1.1014	2.1732	3.9349	4.9160	4.7913	4.4492	3.1263	2.5756	3.2289	2.6881	2.5164	3.0785		1.7818
H18	4.2293	2.8047	2.9186	2.4138	1.1014	2.1732	3.9349	4.9160	4.4492	4.7913	2.5756	3.1263	2.6881	3.2289	3.0785	2.5164	1.7818

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	112.904	C1	C2	H11	109.569
C1	C2	H12	109.569	C2	C1	H8	111.572
C2	C1	H9	111.069	C2	C1	H10	111.069
C2	C6	C5	112.750	C2	C6	H15	109.450
C2	C6	H16	109.450	C3	S4	C5	99.781
S4	C3	H7	107.315	S4	C3	H13	111.150
S4	C3	H14	111.150	S4	C5	C6	110.577
S4	C5	H17	108.759	S4	C5	H18	108.759
C5	C6	H15	109.292	C5	C6	H16	109.292
C6	C2	H11	109.218	C6	C2	H12	109.218
C6	C5	H17	110.352	C6	C5	H18	110.352
H7	C3	H13	108.721	H7	C3	H14	108.721
H8	C1	H9	107.705	H8	C1	H10	107.705
H9	C1	H10	107.536	H11	C2	H12	106.136
H13	C3	H14	109.694	H15	C6	H16	106.408
H17	C5	H18	107.975

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.257
2	C	-0.093
3	C	-0.273
4	S	-0.131
5	C	-0.127
6	C	-0.094
7	H	0.115
8	H	0.081
9	H	0.076
10	H	0.076
11	H	0.057
12	H	0.057
13	H	0.107
14	H	0.107
15	H	0.067
16	H	0.067
17	H	0.083
18	H	0.083

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

	x	y	z	Total
	-1.070	1.106	0.000	1.539
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.187	2.915	0.000
y	2.915	-45.435	0.000
z	0.000	0.000	-48.347

Traceless
	x	y	z
x	-1.296	2.915	0.000
y	2.915	2.832	0.000
z	0.000	0.000	-1.536

Polar
3z²-r²	-3.071
x²-y²	-2.752
xy	2.915
xz	0.000
yz	0.000

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

	x	y	z
x	15.067	2.514	0.000
y	2.514	13.394	0.000
z	0.000	0.000	10.169

<r²> (average value of r²) Å²

<r²>	372.313
(<r²>)^1/2	19.295

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

using model chemistry: PBEPBE/Def2TZVPP

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/Def2TZVPP

States and conformations

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