CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-595.983262
Energy at 298.15K	-595.995823
HF Energy	-595.983262
Nuclear repulsion energy	296.544369

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 wB97X-D/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3163	3026	6.89
2	A'	3126	2991	35.64
3	A'	3061	2928	27.66
4	A'	3049	2917	83.21
5	A'	3044	2912	25.37
6	A'	3041	2909	0.87
7	A'	3037	2905	7.46
8	A'	1512	1446	8.19
9	A'	1500	1435	0.87
10	A'	1494	1429	0.34
11	A'	1492	1427	8.00
12	A'	1485	1421	5.02
13	A'	1422	1360	3.14
14	A'	1405	1344	2.51
15	A'	1365	1306	1.66
16	A'	1343	1285	4.70
17	A'	1258	1204	12.60
18	A'	1136	1087	1.92
19	A'	1081	1034	0.88
20	A'	1044	998	0.48
21	A'	984	941	4.56
22	A'	913	874	0.71
23	A'	783	749	2.08
24	A'	736	704	1.75
25	A'	431	412	0.42
26	A'	319	305	0.51
27	A'	242	232	0.01
28	A'	118	113	0.90
29	A"	3141	3005	8.85
30	A"	3115	2980	66.20
31	A"	3101	2967	24.39
32	A"	3081	2948	1.52
33	A"	3064	2931	2.13
34	A"	1499	1434	7.87
35	A"	1468	1405	8.10
36	A"	1339	1281	0.37
37	A"	1312	1255	0.17
38	A"	1234	1181	0.14
39	A"	1086	1039	0.30
40	A"	985	942	2.45
41	A"	931	891	0.62
42	A"	797	762	0.01
43	A"	740	708	3.84
44	A"	222	213	0.08
45	A"	161	154	0.46
46	A"	108	104	0.17
47	A"	71	68	0.27
48	A"	24	23	1.03

Unscaled Zero Point Vibrational Energy (zpe) 35531.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 33989.6 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.36998	0.03183	0.03013

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.857	-2.093	0.000
C2	-2.186	-0.726	0.000
C3	2.261	2.144	0.000
S4	1.809	0.395	0.000
C5	0.000	0.553	0.000
C6	-0.663	-0.817	0.000
H7	3.347	2.205	0.000
H8	-3.943	-2.003	0.000
H9	-2.569	-2.669	0.881
H10	-2.569	-2.669	-0.881
H11	-2.513	-0.158	0.875
H12	-2.513	-0.158	-0.875
H13	1.880	2.642	0.891
H14	1.880	2.642	-0.891
H15	-0.332	-1.380	-0.877
H16	-0.332	-1.380	0.877
H17	-0.301	1.120	-0.884
H18	-0.301	1.120	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5234	6.6446	5.2880	3.8947	2.5385	7.5475	1.0900	1.0912	1.0912	2.1519	2.1519	6.7568	6.7568	2.7664	2.7664	4.1998	4.1998
C2	1.5234		5.2927	4.1492	2.5329	1.5259	6.2612	2.1724	2.1677	2.1677	1.0932	1.0932	5.3540	5.3540	2.1525	2.1525	2.7821	2.7821
C3	6.6446	5.2927		1.8069	2.7644	4.1613	1.0879	7.4627	6.8753	6.8753	5.3715	5.3715	1.0889	1.0889	4.4622	4.4622	2.8969	2.8969
S4	5.2880	4.1492	1.8069		1.8158	2.7529	2.3752	6.2321	5.4156	5.4156	4.4440	4.4440	2.4181	2.4181	2.9158	2.9158	2.3992	2.3992
C5	3.8947	2.5329	2.7644	1.8158		1.5222	3.7322	4.6996	4.2142	4.2142	2.7544	2.7544	2.9476	2.9476	2.1484	2.1484	1.0916	1.0916
C6	2.5385	1.5259	4.1613	2.7529	1.5222		5.0209	3.4883	2.7999	2.7999	2.1499	2.1499	4.3842	4.3842	1.0930	1.0930	2.1590	2.1590
H7	7.5475	6.2612	1.0879	2.3752	3.7322	5.0209		8.4175	7.7154	7.7154	6.3785	6.3785	1.7711	1.7711	5.2109	5.2109	3.9069	3.9069
H8	1.0900	2.1724	7.4627	6.2321	4.6996	3.4883	8.4175		1.7631	1.7631	2.4934	2.4934	7.5018	7.5018	3.7679	3.7679	4.8785	4.8785
H9	1.0912	2.1677	6.8753	5.4156	4.2142	2.7999	7.7154	1.7631		1.7621	2.5117	3.0648	6.9279	7.1508	3.1232	2.5817	4.7551	4.4155
H10	1.0912	2.1677	6.8753	5.4156	4.2142	2.7999	7.7154	1.7631	1.7621		3.0648	2.5117	7.1508	6.9279	2.5817	3.1232	4.4155	4.7551
H11	2.1519	1.0932	5.3715	4.4440	2.7544	2.1499	6.3785	2.4934	2.5117	3.0648		1.7503	5.2091	5.5002	3.0523	2.4997	3.1013	2.5545
H12	2.1519	1.0932	5.3715	4.4440	2.7544	2.1499	6.3785	2.4934	3.0648	2.5117	1.7503		5.5002	5.2091	2.4997	3.0523	2.5545	3.1013
H13	6.7568	5.3540	1.0889	2.4181	2.9476	4.3842	1.7711	7.5018	6.9279	7.1508	5.2091	5.5002		1.7811	4.9182	4.5898	3.1968	2.6594
H14	6.7568	5.3540	1.0889	2.4181	2.9476	4.3842	1.7711	7.5018	7.1508	6.9279	5.5002	5.2091	1.7811		4.5898	4.9182	2.6594	3.1968
H15	2.7664	2.1525	4.4622	2.9158	2.1484	1.0930	5.2109	3.7679	3.1232	2.5817	3.0523	2.4997	4.9182	4.5898		1.7531	2.4995	3.0570
H16	2.7664	2.1525	4.4622	2.9158	2.1484	1.0930	5.2109	3.7679	2.5817	3.1232	2.4997	3.0523	4.5898	4.9182	1.7531		3.0570	2.4995
H17	4.1998	2.7821	2.8969	2.3992	1.0916	2.1590	3.9069	4.8785	4.7551	4.4155	3.1013	2.5545	3.1968	2.6594	2.4995	3.0570		1.7670
H18	4.1998	2.7821	2.8969	2.3992	1.0916	2.1590	3.9069	4.8785	4.4155	4.7551	2.5545	3.1013	2.6594	3.1968	3.0570	2.4995	1.7670

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	112.713	C1	C2	H11	109.555
C1	C2	H12	109.555	C2	C1	H8	111.384
C2	C1	H9	110.929	C2	C1	H10	110.929
C2	C6	C5	112.400	C2	C6	H15	109.441
C2	C6	H16	109.441	C3	S4	C5	99.471
S4	C3	H7	107.665	S4	C3	H13	110.787
S4	C3	H14	110.787	S4	C5	C6	110.812
S4	C5	H17	108.649	S4	C5	H18	108.649
C5	C6	H15	109.378	C5	C6	H16	109.378
C6	C2	H11	109.229	C6	C2	H12	109.229
C6	C5	H17	110.293	C6	C5	H18	110.293
H7	C3	H13	108.899	H7	C3	H14	108.899
H8	C1	H9	107.873	H8	C1	H10	107.873
H9	C1	H10	107.697	H11	C2	H12	106.360
H13	C3	H14	109.741	H15	C6	H16	106.635
H17	C5	H18	108.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.024
2	C	-0.391
3	C	-0.840
4	S	-0.159
5	C	-0.409
6	C	-0.320
7	H	0.226
8	H	0.260
9	H	0.264
10	H	0.264
11	H	0.252
12	H	0.252
13	H	0.264
14	H	0.264
15	H	0.275
16	H	0.275
17	H	0.274
18	H	0.274

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

	x	y	z	Total
	-1.196	1.209	0.000	1.700
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.098	3.106	0.000
y	3.106	-44.761	0.000
z	0.000	0.000	-47.968

Traceless
	x	y	z
x	-1.733	3.106	0.000
y	3.106	3.272	0.000
z	0.000	0.000	-1.539

Polar
3z²-r²	-3.077
x²-y²	-3.337
xy	3.106
xz	0.000
yz	0.000

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

	x	y	z
x	14.636	2.126	0.000
y	2.126	13.369	0.000
z	0.000	0.000	10.621

<r²> (average value of r²) Å²

<r²>	368.425
(<r²>)^1/2	19.194

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

using model chemistry: wB97X-D/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: wB97X-D/aug-cc-pVTZ

States and conformations

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