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	-595.551819
Energy at 298.15K	-595.564319
Nuclear repulsion energy	293.852652

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'	3073	3045	7.26
2	A'	3041	3013	36.06
3	A'	2969	2942	22.26
4	A'	2966	2939	67.45
5	A'	2962	2935	53.48
6	A'	2952	2925	5.22
7	A'	2948	2921	6.46
8	A'	1462	1449	6.93
9	A'	1450	1437	1.13
10	A'	1440	1427	0.48
11	A'	1434	1421	1.39
12	A'	1429	1416	12.60
13	A'	1363	1351	2.77
14	A'	1342	1329	4.16
15	A'	1314	1302	3.80
16	A'	1286	1274	7.04
17	A'	1207	1196	17.91
18	A'	1092	1082	2.97
19	A'	1048	1038	1.04
20	A'	1011	1002	0.71
21	A'	951	942	7.57
22	A'	879	871	1.13
23	A'	742	735	1.91
24	A'	696	690	2.29
25	A'	408	405	0.48
26	A'	304	301	0.56
27	A'	228	226	0.00
28	A'	112	111	0.92
29	A"	3047	3019	11.67
30	A"	3034	3006	59.41
31	A"	3013	2985	44.09
32	A"	2991	2964	0.55
33	A"	2974	2947	3.41
34	A"	1450	1437	8.39
35	A"	1417	1404	9.91
36	A"	1289	1278	0.34
37	A"	1263	1251	0.35
38	A"	1186	1175	0.45
39	A"	1043	1034	2.07
40	A"	948	939	8.70
41	A"	897	889	1.15
42	A"	774	767	0.24
43	A"	723	717	5.62
44	A"	240	238	0.04
45	A"	174	173	0.46
46	A"	124	123	0.01
47	A"	86	85	0.68
48	A"	54	54	0.83

Unscaled Zero Point Vibrational Energy (zpe) 34416.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 34103.2 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
0.36436	0.03126	0.02959

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	-2.901	-2.074	0.000
C2	-2.213	-0.705	0.000
C3	2.311	2.131	0.000
S4	1.826	0.372	0.000
C5	0.000	0.562	0.000
C6	-0.681	-0.807	0.000
H7	3.409	2.158	0.000
H8	-3.997	-1.974	0.000
H9	-2.619	-2.662	0.889
H10	-2.619	-2.662	-0.889
H11	-2.540	-0.127	0.883
H12	-2.540	-0.127	-0.883
H13	1.945	2.646	0.901
H14	1.945	2.646	-0.901
H15	-0.351	-1.380	-0.884
H16	-0.351	-1.380	0.884
H17	-0.295	1.138	-0.894
H18	-0.295	1.138	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5318	6.6966	5.3218	3.9199	2.5559	7.5975	1.1007	1.1020	1.1020	2.1683	2.1683	6.8242	6.8242	2.7871	2.7871	4.2317	4.2317
C2	1.5318		5.3397	4.1801	2.5506	1.5356	6.3092	2.1888	2.1866	2.1866	1.1047	1.1047	5.4159	5.4159	2.1696	2.1696	2.8066	2.8066
C3	6.6966	5.3397		1.8252	2.7930	4.1934	1.0983	7.5259	6.9327	6.9327	5.4227	5.4227	1.1000	1.1000	4.4937	4.4937	2.9282	2.9282
S4	5.3218	4.1801	1.8252		1.8357	2.7701	2.3869	6.2773	5.4539	5.4539	4.4817	4.4817	2.4491	2.4491	2.9303	2.9303	2.4256	2.4256
C5	3.9199	2.5506	2.7930	1.8357		1.5295	3.7638	4.7337	4.2476	4.2476	2.7757	2.7757	2.9891	2.9891	2.1628	2.1628	1.1032	1.1032
C6	2.5559	1.5356	4.1934	2.7701	1.5295		5.0517	3.5152	2.8256	2.8256	2.1673	2.1673	4.4306	4.4306	1.1043	1.1043	2.1752	2.1752
H7	7.5975	6.3092	1.0983	2.3869	3.7638	5.0517		8.4804	7.7686	7.7686	6.4332	6.4332	1.7867	1.7867	5.2376	5.2376	3.9442	3.9442
H8	1.1007	2.1888	7.5259	6.2773	4.7337	3.5152	8.4804		1.7781	1.7781	2.5128	2.5128	7.5802	7.5802	3.7988	3.7988	4.9181	4.9181
H9	1.1020	2.1866	6.9327	5.4539	4.2476	2.8256	7.7686	1.7781		1.7773	2.5361	3.0934	6.9999	7.2249	3.1514	2.6053	4.7974	4.4541
H10	1.1020	2.1866	6.9327	5.4539	4.2476	2.8256	7.7686	1.7781	1.7773		3.0934	2.5361	7.2249	6.9999	2.6053	3.1514	4.4541	4.7974
H11	2.1683	1.1047	5.4227	4.4817	2.7757	2.1673	6.4332	2.5128	2.5361	3.0934		1.7654	5.2726	5.5660	3.0799	2.5226	3.1297	2.5768
H12	2.1683	1.1047	5.4227	4.4817	2.7757	2.1673	6.4332	2.5128	3.0934	2.5361	1.7654		5.5660	5.2726	2.5226	3.0799	2.5768	3.1297
H13	6.8242	5.4159	1.1000	2.4491	2.9891	4.4306	1.7867	7.5802	6.9999	7.2249	5.2726	5.5660		1.8011	4.9662	4.6344	3.2418	2.7000
H14	6.8242	5.4159	1.1000	2.4491	2.9891	4.4306	1.7867	7.5802	7.2249	6.9999	5.5660	5.2726	1.8011		4.6344	4.9662	2.7000	3.2418
H15	2.7871	2.1696	4.4937	2.9303	2.1628	1.1043	5.2376	3.7988	3.1514	2.6053	3.0799	2.5226	4.9662	4.6344		1.7687	2.5187	3.0830
H16	2.7871	2.1696	4.4937	2.9303	2.1628	1.1043	5.2376	3.7988	2.6053	3.1514	2.5226	3.0799	4.6344	4.9662	1.7687		3.0830	2.5187
H17	4.2317	2.8066	2.9282	2.4256	1.1032	2.1752	3.9442	4.9181	4.7974	4.4541	3.1297	2.5768	3.2418	2.7000	2.5187	3.0830		1.7872
H18	4.2317	2.8066	2.9282	2.4256	1.1032	2.1752	3.9442	4.9181	4.4541	4.7974	2.5768	3.1297	2.7000	3.2418	3.0830	2.5187	1.7872

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	112.867	C1	C2	H11	109.588
C1	C2	H12	109.588	C2	C1	H8	111.446
C2	C1	H9	111.198	C2	C1	H10	111.198
C2	C6	C5	112.638	C2	C6	H15	109.454
C2	C6	H16	109.454	C3	S4	C5	99.445
S4	C3	H7	106.814	S4	C3	H13	111.270
S4	C3	H14	111.270	S4	C5	C6	110.475
S4	C5	H17	108.670	S4	C5	H18	108.670
C5	C6	H15	109.343	C5	C6	H16	109.343
C6	C2	H11	109.249	C6	C2	H12	109.249
C6	C5	H17	110.381	C6	C5	H18	110.381
H7	C3	H13	108.731	H7	C3	H14	108.731
H8	C1	H9	107.658	H8	C1	H10	107.658
H9	C1	H10	107.492	H11	C2	H12	106.072
H13	C3	H14	109.913	H15	C6	H16	106.416
H17	C5	H18	108.203

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.332
2	C	-0.263
3	C	-0.499
4	S	0.076
5	C	-0.396
6	C	-0.256
7	H	0.159
8	H	0.123
9	H	0.120
10	H	0.120
11	H	0.124
12	H	0.124
13	H	0.153
14	H	0.153
15	H	0.141
16	H	0.141
17	H	0.156
18	H	0.156

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

	x	y	z	Total
	-1.205	1.212	0.000	1.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.422	3.348	0.000
y	3.348	-45.271	0.000
z	0.000	0.000	-48.881

Traceless
	x	y	z
x	-1.346	3.348	0.000
y	3.348	3.381	0.000
z	0.000	0.000	-2.034

Polar
3z²-r²	-4.069
x²-y²	-3.151
xy	3.348
xz	0.000
yz	0.000

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

	x	y	z
x	14.194	2.256	0.000
y	2.256	12.490	0.000
z	0.000	0.000	9.127

<r²> (average value of r²) Å²

<r²>	375.055
(<r²>)^1/2	19.366

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)-)