CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-595.536189
Energy at 298.15K	-595.548723
Nuclear repulsion energy	293.977228

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3070	3038	9.44
2	A'	3038	3007	41.96
3	A'	2967	2936	12.24
4	A'	2966	2935	91.26
5	A'	2962	2931	52.56
6	A'	2951	2921	9.99
7	A'	2948	2917	6.40
8	A'	1479	1463	8.36
9	A'	1466	1450	1.44
10	A'	1453	1438	0.04
11	A'	1452	1437	6.27
12	A'	1445	1430	9.36
13	A'	1378	1363	3.50
14	A'	1353	1339	4.24
15	A'	1333	1319	3.53
16	A'	1298	1284	8.11
17	A'	1219	1206	17.78
18	A'	1098	1087	3.43
19	A'	1051	1040	1.08
20	A'	1016	1005	0.94
21	A'	960	950	8.49
22	A'	884	874	1.17
23	A'	744	736	1.91
24	A'	700	692	2.44
25	A'	411	407	0.51
26	A'	305	302	0.58
27	A'	229	227	0.00
28	A'	112	111	0.92
29	A"	3043	3012	13.20
30	A"	3033	3001	72.76
31	A"	3012	2981	47.60
32	A"	2990	2958	0.21
33	A"	2972	2942	4.12
34	A"	1470	1454	9.74
35	A"	1439	1424	10.92
36	A"	1306	1292	0.32
37	A"	1278	1265	0.50
38	A"	1197	1184	0.56
39	A"	1056	1045	2.44
40	A"	959	949	9.88
41	A"	906	896	1.28
42	A"	778	770	0.27
43	A"	724	717	5.88
44	A"	244	241	0.04
45	A"	180	178	0.49
46	A"	127	126	0.02
47	A"	90	89	0.69
48	A"	56	55	0.82

Unscaled Zero Point Vibrational Energy (zpe) 34571.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 34211.5 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/6-311G*

A	B	C
0.36409	0.03130	0.02963

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.897	-2.075	0.000
C2	-2.211	-0.707	0.000
C3	2.305	2.131	0.000
S4	1.825	0.372	0.000
C5	0.000	0.562	0.000
C6	-0.679	-0.807	0.000
H7	3.403	2.164	0.000
H8	-3.994	-1.977	0.000
H9	-2.617	-2.664	0.888
H10	-2.617	-2.664	-0.888
H11	-2.539	-0.128	0.882
H12	-2.539	-0.128	-0.882
H13	1.939	2.648	0.899
H14	1.939	2.648	-0.899
H15	-0.347	-1.381	-0.884
H16	-0.347	-1.381	0.884
H17	-0.297	1.139	-0.892
H18	-0.297	1.139	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5307	6.6897	5.3187	3.9176	2.5544	7.5937	1.1011	1.1022	1.1022	2.1675	2.1675	6.8195	6.8195	2.7865	2.7865	4.2294	4.2294
C2	1.5307		5.3335	4.1778	2.5491	1.5347	6.3055	2.1890	2.1878	2.1878	1.1053	1.1053	5.4117	5.4117	2.1700	2.1700	2.8047	2.8047
C3	6.6897	5.3335		1.8230	2.7883	4.1882	1.0985	7.5199	6.9290	6.9290	5.4176	5.4176	1.1001	1.1001	4.4887	4.4887	2.9244	2.9244
S4	5.3187	4.1778	1.8230		1.8351	2.7685	2.3878	6.2752	5.4536	5.4536	4.4810	4.4810	2.4497	2.4497	2.9281	2.9281	2.4268	2.4268
C5	3.9176	2.5491	2.7883	1.8351		1.5289	3.7614	4.7324	4.2484	4.2484	2.7755	2.7755	2.9866	2.9866	2.1627	2.1627	1.1035	1.1035
C6	2.5544	1.5347	4.1882	2.7685	1.5289		5.0496	3.5146	2.8269	2.8269	2.1680	2.1680	4.4278	4.4278	1.1047	1.1047	2.1753	2.1753
H7	7.5937	6.3055	1.0985	2.3878	3.7614	5.0496		8.4771	7.7683	7.7683	6.4302	6.4302	1.7849	1.7849	5.2359	5.2359	3.9420	3.9420
H8	1.1011	2.1890	7.5199	6.2752	4.7324	3.5146	8.4771		1.7770	1.7770	2.5124	2.5124	7.5761	7.5761	3.7991	3.7991	4.9164	4.9164
H9	1.1022	2.1878	6.9290	5.4536	4.2484	2.8269	7.7683	1.7770		1.7764	2.5379	3.0945	6.9986	7.2233	3.1526	2.6075	4.7980	4.4553
H10	1.1022	2.1878	6.9290	5.4536	4.2484	2.8269	7.7683	1.7770	1.7764		3.0945	2.5379	7.2233	6.9986	2.6075	3.1526	4.4553	4.7980
H11	2.1675	1.1053	5.4176	4.4810	2.7755	2.1680	6.4302	2.5124	2.5379	3.0945		1.7646	5.2692	5.5623	3.0815	2.5251	3.1278	2.5756
H12	2.1675	1.1053	5.4176	4.4810	2.7755	2.1680	6.4302	2.5124	3.0945	2.5379	1.7646		5.5623	5.2692	2.5251	3.0815	2.5756	3.1278
H13	6.8195	5.4117	1.1001	2.4497	2.9866	4.4278	1.7849	7.5761	6.9986	7.2233	5.2692	5.5623		1.7989	4.9638	4.6324	3.2386	2.6978
H14	6.8195	5.4117	1.1001	2.4497	2.9866	4.4278	1.7849	7.5761	7.2233	6.9986	5.5623	5.2692	1.7989		4.6324	4.9638	2.6978	3.2386
H15	2.7865	2.1700	4.4887	2.9281	2.1627	1.1047	5.2359	3.7991	3.1526	2.6075	3.0815	2.5251	4.9638	4.6324		1.7676	2.5207	3.0836
H16	2.7865	2.1700	4.4887	2.9281	2.1627	1.1047	5.2359	3.7991	2.6075	3.1526	2.5251	3.0815	4.6324	4.9638	1.7676		3.0836	2.5207
H17	4.2294	2.8047	2.9244	2.4268	1.1035	2.1753	3.9420	4.9164	4.7980	4.4553	3.1278	2.5756	3.2386	2.6978	2.5207	3.0836		1.7849
H18	4.2294	2.8047	2.9244	2.4268	1.1035	2.1753	3.9420	4.9164	4.4553	4.7980	2.5756	3.1278	2.6978	3.2386	3.0836	2.5207	1.7849

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	112.876	C1	C2	H11	109.568
C1	C2	H12	109.568	C2	C1	H8	111.514
C2	C1	H9	111.352	C2	C1	H10	111.352
C2	C6	C5	112.624	C2	C6	H15	109.519
C2	C6	H16	109.519	C3	S4	C5	99.318
S4	C3	H7	107.009	S4	C3	H13	111.463
S4	C3	H14	111.463	S4	C5	C6	110.436
S4	C5	H17	108.782	S4	C5	H18	108.782
C5	C6	H15	109.356	C5	C6	H16	109.356
C6	C2	H11	109.331	C6	C2	H12	109.331
C6	C5	H17	110.413	C6	C5	H18	110.413
H7	C3	H13	108.549	H7	C3	H14	108.549
H8	C1	H9	107.515	H8	C1	H10	107.515
H9	C1	H10	107.376	H11	C2	H12	105.929
H13	C3	H14	109.689	H15	C6	H16	106.266
H17	C5	H18	107.950

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.637
2	C	-0.415
3	C	-0.802
4	S	0.134
5	C	-0.571
6	C	-0.432
7	H	0.249
8	H	0.218
9	H	0.215
10	H	0.215
11	H	0.210
12	H	0.210
13	H	0.241
14	H	0.241
15	H	0.226
16	H	0.226
17	H	0.236
18	H	0.236

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

	x	y	z	Total
	-1.212	1.223	0.000	1.722
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.573	3.285	0.000
y	3.285	-45.422	0.000
z	0.000	0.000	-48.912

Traceless
	x	y	z
x	-1.406	3.285	0.000
y	3.285	3.321	0.000
z	0.000	0.000	-1.914

Polar
3z²-r²	-3.829
x²-y²	-3.151
xy	3.285
xz	0.000
yz	0.000

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

	x	y	z
x	13.947	2.176	0.000
y	2.176	12.305	0.000
z	0.000	0.000	8.999

<r²> (average value of r²) Å²

<r²>	374.719
(<r²>)^1/2	19.358

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

using model chemistry: PBEPBE/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: PBEPBE/6-311G*

States and conformations

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