CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-595.953054
Energy at 298.15K	-595.965697
HF Energy	-595.953054
Nuclear repulsion energy	295.783453

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3024	8.26
2	A'	3124	2988	38.76
3	A'	3057	2924	29.87
4	A'	3047	2914	87.67
5	A'	3040	2908	25.07
6	A'	3039	2906	2.86
7	A'	3034	2902	9.26
8	A'	1512	1447	8.01
9	A'	1501	1436	0.79
10	A'	1496	1431	0.30
11	A'	1492	1427	5.46
12	A'	1487	1422	8.43
13	A'	1422	1360	4.42
14	A'	1409	1347	3.61
15	A'	1375	1315	2.53
16	A'	1346	1287	7.97
17	A'	1265	1210	14.37
18	A'	1136	1087	2.75
19	A'	1084	1037	1.01
20	A'	1047	1001	0.77
21	A'	991	948	6.97
22	A'	915	875	0.94
23	A'	781	747	2.28
24	A'	734	702	2.34
25	A'	431	412	0.42
26	A'	319	305	0.60
27	A'	244	233	0.01
28	A'	119	114	0.96
29	A"	3141	3005	13.45
30	A"	3114	2979	80.36
31	A"	3102	2967	27.34
32	A"	3081	2947	1.37
33	A"	3063	2930	3.00
34	A"	1501	1436	8.80
35	A"	1469	1405	10.54
36	A"	1339	1281	0.31
37	A"	1314	1257	0.41
38	A"	1234	1180	0.42
39	A"	1093	1045	1.67
40	A"	991	948	7.20
41	A"	935	894	1.20
42	A"	803	768	0.24
43	A"	748	715	4.92
44	A"	234	224	0.08
45	A"	167	160	0.50
46	A"	113	108	0.11
47	A"	79	76	0.42
48	A"	39	37	1.05

Unscaled Zero Point Vibrational Energy (zpe) 35582.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 34034.3 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 wB97X-D/6-311G**

A	B	C
0.36733	0.03168	0.02998

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.860	-2.105	0.000
C2	-2.190	-0.733	0.000
C3	2.258	2.156	0.000
S4	1.814	0.400	0.000
C5	0.000	0.553	0.000
C6	-0.663	-0.821	0.000
H7	3.347	2.221	0.000
H8	-3.949	-2.016	0.000
H9	-2.571	-2.682	0.883
H10	-2.571	-2.682	-0.883
H11	-2.519	-0.164	0.877
H12	-2.519	-0.164	-0.877
H13	1.877	2.656	0.893
H14	1.877	2.656	-0.893
H15	-0.331	-1.385	-0.879
H16	-0.331	-1.385	0.879
H17	-0.305	1.118	-0.886
H18	-0.305	1.118	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5267	6.6601	5.3035	3.9043	2.5445	7.5658	1.0928	1.0940	1.0940	2.1569	2.1569	6.7752	6.7752	2.7724	2.7724	4.2074	4.2074
C2	1.5267		5.3044	4.1616	2.5396	1.5294	6.2757	2.1778	2.1732	2.1732	1.0962	1.0962	5.3687	5.3687	2.1570	2.1570	2.7867	2.7867
C3	6.6601	5.3044		1.8113	2.7698	4.1715	1.0905	7.4799	6.8927	6.8927	5.3831	5.3831	1.0917	1.0917	4.4745	4.4745	2.9040	2.9040
S4	5.3035	4.1616	1.8113		1.8208	2.7623	2.3799	6.2499	5.4323	5.4323	4.4571	4.4571	2.4265	2.4265	2.9264	2.9264	2.4066	2.4066
C5	3.9043	2.5396	2.7698	1.8208		1.5256	3.7397	4.7115	4.2251	4.2251	2.7621	2.7621	2.9570	2.9570	2.1535	2.1535	1.0945	1.0945
C6	2.5445	1.5294	4.1715	2.7623	1.5256		5.0335	3.4968	2.8074	2.8074	2.1553	2.1553	4.3977	4.3977	1.0958	1.0958	2.1620	2.1620
H7	7.5658	6.2757	1.0905	2.3799	3.7397	5.0335		8.4376	7.7355	7.7355	6.3928	6.3928	1.7737	1.7737	5.2256	5.2256	3.9163	3.9163
H8	1.0928	2.1778	7.4799	6.2499	4.7115	3.4968	8.4376		1.7672	1.7672	2.4994	2.4994	7.5217	7.5217	3.7765	3.7765	4.8881	4.8881
H9	1.0940	2.1732	6.8927	5.4323	4.2251	2.8074	7.7355	1.7672		1.7666	2.5180	3.0726	6.9479	7.1714	3.1309	2.5879	4.7650	4.4242
H10	1.0940	2.1732	6.8927	5.4323	4.2251	2.8074	7.7355	1.7672	1.7666		3.0726	2.5180	7.1714	6.9479	2.5879	3.1309	4.4242	4.7650
H11	2.1569	1.0962	5.3831	4.4571	2.7621	2.1553	6.3928	2.4994	2.5180	3.0726		1.7548	5.2229	5.5148	3.0597	2.5053	3.1076	2.5587
H12	2.1569	1.0962	5.3831	4.4571	2.7621	2.1553	6.3928	2.4994	3.0726	2.5180	1.7548		5.5148	5.2229	2.5053	3.0597	2.5587	3.1076
H13	6.7752	5.3687	1.0917	2.4265	2.9570	4.3977	1.7737	7.5217	6.9479	7.1714	5.2229	5.5148		1.7857	4.9341	4.6050	3.2079	2.6694
H14	6.7752	5.3687	1.0917	2.4265	2.9570	4.3977	1.7737	7.5217	7.1714	6.9479	5.5148	5.2229	1.7857		4.6050	4.9341	2.6694	3.2079
H15	2.7724	2.1570	4.4745	2.9264	2.1535	1.0958	5.2256	3.7765	3.1309	2.5879	3.0597	2.5053	4.9341	4.6050		1.7579	2.5034	3.0631
H16	2.7724	2.1570	4.4745	2.9264	2.1535	1.0958	5.2256	3.7765	2.5879	3.1309	2.5053	3.0597	4.6050	4.9341	1.7579		3.0631	2.5034
H17	4.2074	2.7867	2.9040	2.4066	1.0945	2.1620	3.9163	4.8881	4.7650	4.4242	3.1076	2.5587	3.2079	2.6694	2.5034	3.0631		1.7723
H18	4.2074	2.7867	2.9040	2.4066	1.0945	2.1620	3.9163	4.8881	4.4242	4.7650	2.5587	3.1076	2.6694	3.2079	3.0631	2.5034	1.7723

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	112.737	C1	C2	H11	109.542
C1	C2	H12	109.542	C2	C1	H8	111.404
C2	C1	H9	110.962	C2	C1	H10	110.962
C2	C6	C5	112.464	C2	C6	H15	109.394
C2	C6	H16	109.394	C3	S4	C5	99.388
S4	C3	H7	107.594	S4	C3	H13	110.968
S4	C3	H14	110.968	S4	C5	C6	110.963
S4	C5	H17	108.711	S4	C5	H18	108.711
C5	C6	H15	109.380	C5	C6	H16	109.380
C6	C2	H11	109.237	C6	C2	H12	109.237
C6	C5	H17	110.129	C6	C5	H18	110.129
H7	C3	H13	108.746	H7	C3	H14	108.746
H8	C1	H9	107.831	H8	C1	H10	107.831
H9	C1	H10	107.691	H11	C2	H12	106.342
H13	C3	H14	109.743	H15	C6	H16	106.660
H17	C5	H18	108.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.316
2	C	-0.251
3	C	-0.485
4	S	0.077
5	C	-0.381
6	C	-0.247
7	H	0.156
8	H	0.120
9	H	0.115
10	H	0.115
11	H	0.118
12	H	0.118
13	H	0.147
14	H	0.147
15	H	0.135
16	H	0.135
17	H	0.149
18	H	0.149

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

	x	y	z	Total
	-1.242	1.240	0.000	1.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.298	3.307	0.000
y	3.307	-44.749	0.000
z	0.000	0.000	-48.386

Traceless
	x	y	z
x	-1.730	3.307	0.000
y	3.307	3.593	0.000
z	0.000	0.000	-1.863

Polar
3z²-r²	-3.726
x²-y²	-3.549
xy	3.307
xz	0.000
yz	0.000

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

	x	y	z
x	13.264	1.947	0.000
y	1.947	11.908	0.000
z	0.000	0.000	8.848

<r²> (average value of r²) Å²

<r²>	370.242
(<r²>)^1/2	19.242

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

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