CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-44.362113
Energy at 298.15K	-44.375127
Nuclear repulsion energy	134.096734

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 HF/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3326	2987	30.58
2	A'	3276	2942	92.78
3	A'	3237	2906	85.07
4	A'	3230	2900	56.52
5	A'	3228	2899	41.74
6	A'	3216	2888	24.12
7	A'	3206	2879	63.01
8	A'	1637	1470	2.71
9	A'	1628	1462	0.34
10	A'	1621	1456	1.17
11	A'	1617	1452	0.81
12	A'	1614	1450	9.05
13	A'	1557	1398	1.59
14	A'	1536	1380	5.17
15	A'	1498	1345	14.46
16	A'	1459	1310	7.16
17	A'	1363	1224	31.96
18	A'	1211	1088	1.29
19	A'	1135	1020	1.32
20	A'	1101	988	1.38
21	A'	1064	956	3.13
22	A'	963	864	0.45
23	A'	835	750	5.01
24	A'	786	705	2.90
25	A'	445	400	0.41
26	A'	334	300	0.85
27	A'	250	224	0.00
28	A'	124	111	1.02
29	A"	3316	2978	38.50
30	A"	3298	2961	187.06
31	A"	3281	2947	55.38
32	A"	3265	2932	0.46
33	A"	3241	2911	6.37
34	A"	1626	1460	5.84
35	A"	1602	1438	6.48
36	A"	1443	1296	0.12
37	A"	1414	1270	0.73
38	A"	1325	1189	0.17
39	A"	1164	1045	0.47
40	A"	1060	952	2.10
41	A"	987	886	0.72
42	A"	837	751	0.08
43	A"	770	692	2.45
44	A"	260	234	0.03
45	A"	192	172	0.53
46	A"	139	125	0.05
47	A"	97	87	0.96
48	A"	61	55	1.04

Unscaled Zero Point Vibrational Energy (zpe) 37937.0 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 34067.4 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 HF/CEP-31G*

A	B	C
0.36793	0.03122	0.02957

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.454	-2.965	0.000
C2	-1.441	-1.425	0.000
C3	1.394	3.105	0.000
S4	1.717	1.313	0.000
C5	0.000	0.686	0.000
C6	-0.010	-0.853	0.000
H7	2.359	3.609	0.000
H8	-2.476	-3.350	0.000
H9	-0.946	-3.361	0.883
H10	-0.946	-3.361	-0.883
H11	-1.980	-1.057	0.877
H12	-1.980	-1.057	-0.877
H13	0.841	3.402	0.890
H14	0.841	3.402	-0.890
H15	0.529	-1.218	-0.877
H16	0.529	-1.218	0.877
H17	-0.514	1.066	-0.883
H18	-0.514	1.066	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5405	6.7056	5.3259	3.9299	2.5586	7.6001	1.0918	1.0926	1.0926	2.1651	2.1651	6.8265	6.8265	2.7849	2.7849	4.2329	4.2329
C2	1.5405		5.3444	4.1802	2.5557	1.5414	6.3073	2.1856	2.1846	2.1846	1.0932	1.0932	5.4128	5.4128	2.1665	2.1665	2.8009	2.8009
C3	6.7056	5.3444		1.8208	2.7926	4.2003	1.0883	7.5265	6.9332	6.9332	5.4295	5.4295	1.0892	1.0892	4.4953	4.4953	2.9288	2.9288
S4	5.3259	4.1802	1.8208		1.8284	2.7709	2.3837	6.2714	5.4519	5.4519	4.4787	4.4787	2.4334	2.4334	2.9307	2.9307	2.4122	2.4122
C5	3.9299	2.5557	2.7926	1.8284		1.5392	3.7564	4.7346	4.2484	4.2484	2.7797	2.7797	2.9796	2.9796	2.1615	2.1615	1.0902	1.0902
C6	2.5586	1.5414	4.2003	2.7709	1.5392		5.0522	3.5093	2.8184	2.8184	2.1665	2.1665	4.4299	4.4299	1.0920	1.0920	2.1724	2.1724
H7	7.6001	6.3073	1.0883	2.3837	3.7564	5.0522		8.4737	7.7643	7.7643	6.4318	6.4318	1.7717	1.7717	5.2362	5.2362	3.9368	3.9368
H8	1.0918	2.1856	7.5265	6.2714	4.7346	3.5093	8.4737		1.7662	1.7662	2.5046	2.5046	7.5751	7.5751	3.7874	3.7874	4.9125	4.9125
H9	1.0926	2.1846	6.9332	5.4519	4.2484	2.8184	7.7643	1.7662		1.7653	2.5254	3.0780	6.9950	7.2162	3.1411	2.6017	4.7859	4.4483
H10	1.0926	2.1846	6.9332	5.4519	4.2484	2.8184	7.7643	1.7662	1.7653		3.0780	2.5254	7.2162	6.9950	2.6017	3.1411	4.4483	4.7859
H11	2.1651	1.0932	5.4295	4.4787	2.7797	2.1665	6.4318	2.5046	2.5254	3.0780		1.7541	5.2764	5.5645	3.0657	2.5142	3.1234	2.5803
H12	2.1651	1.0932	5.4295	4.4787	2.7797	2.1665	6.4318	2.5046	3.0780	2.5254	1.7541		5.5645	5.2764	2.5142	3.0657	2.5803	3.1234
H13	6.8265	5.4128	1.0892	2.4334	2.9796	4.4299	1.7717	7.5751	6.9950	7.2162	5.2764	5.5645		1.7806	4.9561	4.6301	3.2304	2.7002
H14	6.8265	5.4128	1.0892	2.4334	2.9796	4.4299	1.7717	7.5751	7.2162	6.9950	5.5645	5.2764	1.7806		4.6301	4.9561	2.7002	3.2304
H15	2.7849	2.1665	4.4953	2.9307	2.1615	1.0920	5.2362	3.7874	3.1411	2.6017	3.0657	2.5142	4.9561	4.6301		1.7547	2.5108	3.0664
H16	2.7849	2.1665	4.4953	2.9307	2.1615	1.0920	5.2362	3.7874	2.6017	3.1411	2.5142	3.0657	4.6301	4.9561	1.7547		3.0664	2.5108
H17	4.2329	2.8009	2.9288	2.4122	1.0902	2.1724	3.9368	4.9125	4.7859	4.4483	3.1234	2.5803	3.2304	2.7002	2.5108	3.0664		1.7658
H18	4.2329	2.8009	2.9288	2.4122	1.0902	2.1724	3.9368	4.9125	4.4483	4.7859	2.5803	3.1234	2.7002	3.2304	3.0664	2.5108	1.7658

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	112.240	C1	C2	H11	109.416
C1	C2	H12	109.416	C2	C1	H8	111.114
C2	C1	H9	110.991	C2	C1	H10	110.991
C2	C6	C5	112.119	C2	C6	H15	109.532
C2	C6	H16	109.532	C3	S4	C5	99.861
S4	C3	H7	107.356	S4	C3	H13	110.976
S4	C3	H14	110.976	S4	C5	C6	110.441
S4	C5	H17	108.836	S4	C5	H18	108.836
C5	C6	H15	109.298	C5	C6	H16	109.298
C6	C2	H11	109.459	C6	C2	H12	109.459
C6	C5	H17	110.254	C6	C5	H18	110.254
H7	C3	H13	108.907	H7	C3	H14	108.907
H8	C1	H9	107.911	H8	C1	H10	107.911
H9	C1	H10	107.778	H11	C2	H12	106.695
H13	C3	H14	109.646	H15	C6	H16	106.923
H17	C5	H18	108.165

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.289
2	C	-0.112
3	C	-0.352
4	S	-0.103
5	C	-0.256
6	C	-0.186
7	H	0.164
8	H	0.137
9	H	0.092
10	H	0.092
11	H	0.073
12	H	0.073
13	H	0.131
14	H	0.131
15	H	0.093
16	H	0.093
17	H	0.110
18	H	0.110

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

	x	y	z	Total
	-1.748	0.686	0.000	1.878
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.405	0.288	0.000
y	0.288	-42.002	0.000
z	0.000	0.000	-47.137

Traceless
	x	y	z
x	-5.836	0.288	0.000
y	0.288	6.769	0.000
z	0.000	0.000	-0.933

Polar
3z²-r²	-1.867
x²-y²	-8.403
xy	0.288
xz	0.000
yz	0.000

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

	x	y	z
x	10.306	1.753	0.000
y	1.753	12.361	0.000
z	0.000	0.000	7.510

<r²> (average value of r²) Å²

<r²>	277.367
(<r²>)^1/2	16.654

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

using model chemistry: HF/CEP-31G*

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: HF/CEP-31G*

States and conformations

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