CCCBDB calculation results Page

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

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-595.939140
Energy at 298.15K	-595.951635
HF Energy	-595.939140
Nuclear repulsion energy	294.750516

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3079	3032	10.03
2	A'	3044	2997	43.47
3	A'	2978	2932	10.96
4	A'	2976	2930	127.58
5	A'	2972	2927	24.10
6	A'	2964	2919	6.95
7	A'	2959	2914	7.59
8	A'	1482	1460	5.23
9	A'	1469	1447	0.82
10	A'	1459	1437	0.39
11	A'	1454	1431	0.67
12	A'	1450	1428	10.24
13	A'	1384	1363	1.15
14	A'	1360	1339	3.02
15	A'	1325	1305	4.21
16	A'	1307	1287	4.27
17	A'	1223	1204	19.88
18	A'	1101	1084	1.59
19	A'	1039	1023	1.08
20	A'	1005	989	0.65
21	A'	958	943	3.27
22	A'	883	869	0.61
23	A'	735	723	2.80
24	A'	688	677	1.78
25	A'	417	410	0.51
26	A'	306	301	0.54
27	A'	233	230	0.00
28	A'	111	110	0.81
29	A"	3050	3004	10.26
30	A"	3039	2992	77.46
31	A"	3022	2976	35.36
32	A"	3000	2954	0.41
33	A"	2982	2937	3.67
34	A"	1470	1447	6.51
35	A"	1439	1417	6.20
36	A"	1310	1290	0.39
37	A"	1282	1263	0.26
38	A"	1205	1187	0.11
39	A"	1056	1039	0.37
40	A"	956	941	2.41
41	A"	909	895	0.54
42	A"	781	769	0.01
43	A"	725	714	3.67
44	A"	236	232	0.02
45	A"	172	170	0.44
46	A"	120	118	0.02
47	A"	78	77	0.61
48	A"	42	42	0.73

Unscaled Zero Point Vibrational Energy (zpe) 34616.4 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 34086.8 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 B97D3/aug-cc-pVTZ

A	B	C
0.36585	0.03143	0.02975

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.890	-2.075	0.000
C2	-2.206	-0.707	0.000
C3	2.295	2.134	0.000
S4	1.823	0.375	0.000
C5	0.000	0.559	0.000
C6	-0.676	-0.810	0.000
H7	3.387	2.173	0.000
H8	-3.980	-1.977	0.000
H9	-2.605	-2.657	0.884
H10	-2.605	-2.657	-0.884
H11	-2.529	-0.133	0.878
H12	-2.529	-0.133	-0.878
H13	1.920	2.639	0.895
H14	1.920	2.639	-0.895
H15	-0.347	-1.378	-0.879
H16	-0.347	-1.378	0.879
H17	-0.293	1.132	-0.887
H18	-0.293	1.132	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5298	6.6782	5.3110	3.9100	2.5496	7.5792	1.0949	1.0960	1.0960	2.1621	2.1621	6.7939	6.7939	2.7788	2.7788	4.2215	4.2215
C2	1.5298		5.3222	4.1708	2.5429	1.5325	6.2905	2.1823	2.1783	2.1783	1.0981	1.0981	5.3867	5.3867	2.1623	2.1623	2.7982	2.7982
C3	6.6782	5.3222		1.8213	2.7837	4.1825	1.0923	7.5020	6.9100	6.9100	5.4023	5.4023	1.0939	1.0939	4.4820	4.4820	2.9132	2.9132
S4	5.3110	4.1708	1.8213		1.8318	2.7654	2.3837	6.2612	5.4387	5.4387	4.4685	4.4685	2.4364	2.4364	2.9247	2.9247	2.4155	2.4155
C5	3.9100	2.5429	2.7837	1.8318		1.5262	3.7520	4.7193	4.2321	4.2321	2.7653	2.7653	2.9690	2.9690	2.1550	2.1550	1.0963	1.0963
C6	2.5496	1.5325	4.1825	2.7654	1.5262		5.0406	3.5039	2.8135	2.8135	2.1592	2.1592	4.4084	4.4084	1.0975	1.0975	2.1691	2.1691
H7	7.5792	6.2905	1.0923	2.3837	3.7520	5.0406		8.4557	7.7473	7.7473	6.4102	6.4102	1.7800	1.7800	5.2278	5.2278	3.9254	3.9254
H8	1.0949	2.1823	7.5020	6.2612	4.7193	3.5039	8.4557		1.7703	1.7703	2.5056	2.5056	7.5446	7.5446	3.7852	3.7852	4.9045	4.9045
H9	1.0960	2.1783	6.9100	5.4387	4.2321	2.8135	7.7473	1.7703		1.7683	2.5255	3.0797	6.9661	7.1897	3.1375	2.5950	4.7798	4.4395
H10	1.0960	2.1783	6.9100	5.4387	4.2321	2.8135	7.7473	1.7703	1.7683		3.0797	2.5255	7.1897	6.9661	2.5950	3.1375	4.4395	4.7798
H11	2.1621	1.0981	5.4023	4.4685	2.7653	2.1592	6.4102	2.5056	2.5255	3.0797		1.7567	5.2421	5.5339	3.0659	2.5121	3.1178	2.5698
H12	2.1621	1.0981	5.4023	4.4685	2.7653	2.1592	6.4102	2.5056	3.0797	2.5255	1.7567		5.5339	5.2421	2.5121	3.0659	2.5698	3.1178
H13	6.7939	5.3867	1.0939	2.4364	2.9690	4.4084	1.7800	7.5446	6.9661	7.1897	5.2421	5.5339		1.7899	4.9420	4.6126	3.2158	2.6769
H14	6.7939	5.3867	1.0939	2.4364	2.9690	4.4084	1.7800	7.5446	7.1897	6.9661	5.5339	5.2421	1.7899		4.6126	4.9420	2.6769	3.2158
H15	2.7788	2.1623	4.4820	2.9247	2.1550	1.0975	5.2278	3.7852	3.1375	2.5950	3.0659	2.5121	4.9420	4.6126		1.7585	2.5108	3.0699
H16	2.7788	2.1623	4.4820	2.9247	2.1550	1.0975	5.2278	3.7852	2.5950	3.1375	2.5121	3.0659	4.6126	4.9420	1.7585		3.0699	2.5108
H17	4.2215	2.7982	2.9132	2.4155	1.0963	2.1691	3.9254	4.9045	4.7798	4.4395	3.1178	2.5698	3.2158	2.6769	2.5108	3.0699		1.7744
H18	4.2215	2.7982	2.9132	2.4155	1.0963	2.1691	3.9254	4.9045	4.4395	4.7798	2.5698	3.1178	2.6769	3.2158	3.0699	2.5108	1.7744

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	112.725	C1	C2	H11	109.623
C1	C2	H12	109.623	C2	C1	H8	111.420
C2	C1	H9	111.029	C2	C1	H10	111.029
C2	C6	C5	112.476	C2	C6	H15	109.497
C2	C6	H16	109.497	C3	S4	C5	99.283
S4	C3	H7	107.129	S4	C3	H13	110.911
S4	C3	H14	110.911	S4	C5	C6	110.550
S4	C5	H17	108.545	S4	C5	H18	108.545
C5	C6	H15	109.356	C5	C6	H16	109.356
C6	C2	H11	109.215	C6	C2	H12	109.215
C6	C5	H17	110.535	C6	C5	H18	110.535
H7	C3	H13	109.016	H7	C3	H14	109.016
H8	C1	H9	107.816	H8	C1	H10	107.816
H9	C1	H10	107.560	H11	C2	H12	106.230
H13	C3	H14	109.786	H15	C6	H16	106.479
H17	C5	H18	108.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.603
2	C	-0.090
3	C	-0.447
4	S	-0.254
5	C	-0.130
6	C	-0.041
7	H	0.094
8	H	0.100
9	H	0.139
10	H	0.139
11	H	0.097
12	H	0.097
13	H	0.149
14	H	0.149
15	H	0.138
16	H	0.138
17	H	0.161
18	H	0.161

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

	x	y	z	Total
	-1.164	1.143	0.000	1.632
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.470	2.953	0.000
y	2.953	-45.420	0.000
z	0.000	0.000	-48.394

Traceless
	x	y	z
x	-1.563	2.953	0.000
y	2.953	3.012	0.000
z	0.000	0.000	-1.449

Polar
3z²-r²	-2.898
x²-y²	-3.050
xy	2.953
xz	0.000
yz	0.000

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

	x	y	z
x	15.603	2.393	0.000
y	2.393	14.107	0.000
z	0.000	0.000	11.045

<r²> (average value of r²) Å²

<r²>	372.988
(<r²>)^1/2	19.313

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

using model chemistry: B97D3/aug-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: B97D3/aug-cc-pVTZ

States and conformations

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