CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-587.222656
Energy at 298.15K	-587.235624
Nuclear repulsion energy	295.786027

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3063	1.98
2	A'	3744	3057	0.48
3	A'	3608	2946	7.69
4	A'	3604	2943	0.08
5	A'	3579	2922	2.91
6	A'	3568	2913	2.58
7	A'	3548	2897	1.96
8	A'	1851	1512	0.40
9	A'	1847	1508	0.77
10	A'	1842	1504	3.91
11	A'	1834	1497	0.69
12	A'	1823	1489	1.06
13	A'	1749	1428	0.01
14	A'	1723	1407	1.32
15	A'	1707	1394	13.76
16	A'	1629	1330	0.61
17	A'	1511	1234	37.39
18	A'	1332	1087	0.05
19	A'	1263	1031	0.57
20	A'	1228	1002	1.60
21	A'	1186	969	5.15
22	A'	1075	878	1.06
23	A'	996	813	0.05
24	A'	950	775	0.32
25	A'	484	396	0.54
26	A'	363	296	0.12
27	A'	289	236	0.30
28	A'	137	112	0.26
29	A"	3753	3064	3.64
30	A"	3727	3043	6.90
31	A"	3725	3042	4.34
32	A"	3716	3034	0.03
33	A"	3695	3017	4.92
34	A"	1838	1500	1.90
35	A"	1828	1492	3.19
36	A"	1571	1283	0.03
37	A"	1549	1265	0.00
38	A"	1473	1203	0.00
39	A"	1293	1056	0.47
40	A"	1169	955	0.11
41	A"	1100	898	0.11
42	A"	933	762	0.30
43	A"	849	694	3.41
44	A"	254	207	0.02
45	A"	187	152	0.31
46	A"	134	110	0.01
47	A"	101	82	0.29
48	A"	57	46	0.19

Unscaled Zero Point Vibrational Energy (zpe) 42585.0 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 34770.7 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/STO-3G

A	B	C
0.36626	0.03159	0.02988

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.780	-2.229	0.000
C2	-2.161	-0.818	0.000
C3	2.144	2.239	0.000
S4	1.803	0.476	0.000
C5	0.000	0.563	0.000
C6	-0.616	-0.854	0.000
H7	3.220	2.384	0.000
H8	-3.865	-2.171	0.000
H9	-2.470	-2.785	0.880
H10	-2.470	-2.785	-0.880
H11	-2.508	-0.273	0.876
H12	-2.508	-0.273	-0.876
H13	1.739	2.733	0.879
H14	1.739	2.733	-0.879
H15	-0.269	-1.399	-0.876
H16	-0.269	-1.399	0.876
H17	-0.354	1.106	-0.876
H18	-0.354	1.106	0.876

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5412	6.6496	5.3225	3.9407	2.5644	7.5687	1.0860	1.0860	1.0860	2.1610	2.1610	6.7699	6.7699	2.7863	2.7863	4.2170	4.2170
C2	1.5412		5.2804	4.1705	2.5650	1.5456	6.2617	2.1753	2.1770	2.1770	1.0885	1.0885	5.3481	5.3481	2.1646	2.1646	2.7817	2.7817
C3	6.6496	5.2804		1.7957	2.7213	4.1454	1.0852	7.4534	6.8779	6.8779	5.3592	5.3592	1.0870	1.0870	4.4525	4.4525	2.8789	2.8789
S4	5.3225	4.1705	1.7957		1.8054	2.7608	2.3764	6.2557	5.4470	5.4470	4.4629	4.4629	2.4234	2.4234	2.9287	2.9287	2.4117	2.4117
C5	3.9407	2.5650	2.7213	1.8054		1.5450	3.6989	4.7341	4.2528	4.2528	2.7852	2.7852	2.9170	2.9170	2.1654	2.1654	1.0894	1.0894
C6	2.5644	1.5456	4.1454	2.7608	1.5450		5.0197	3.5055	2.8179	2.8179	2.1644	2.1644	4.3805	4.3805	1.0885	1.0885	2.1626	2.1626
H7	7.5687	6.2617	1.0852	2.3764	3.6989	5.0197		8.4224	7.7374	7.7374	6.3746	6.3746	1.7567	1.7567	5.2201	5.2201	3.8945	3.8945
H8	1.0860	2.1753	7.4534	6.2557	4.7341	3.5055	8.4224		1.7600	1.7600	2.4920	2.4920	7.4988	7.4988	3.7805	3.7805	4.8821	4.8821
H9	1.0860	2.1770	6.8779	5.4470	4.2528	2.8179	7.7374	1.7600		1.7593	2.5129	3.0654	6.9407	7.1601	3.1381	2.6010	4.7649	4.4298
H10	1.0860	2.1770	6.8779	5.4470	4.2528	2.8179	7.7374	1.7600	1.7593		3.0654	2.5129	7.1601	6.9407	2.6010	3.1381	4.4298	4.7649
H11	2.1610	1.0885	5.3592	4.4629	2.7852	2.1644	6.3746	2.4920	2.5129	3.0654		1.7519	5.2038	5.4919	3.0579	2.5063	3.1004	2.5582
H12	2.1610	1.0885	5.3592	4.4629	2.7852	2.1644	6.3746	2.4920	3.0654	2.5129	1.7519		5.4919	5.2038	2.5063	3.0579	2.5582	3.1004
H13	6.7699	5.3481	1.0870	2.4234	2.9170	4.3805	1.7567	7.4988	6.9407	7.1601	5.2038	5.4919		1.7590	4.9183	4.5944	3.1794	2.6511
H14	6.7699	5.3481	1.0870	2.4234	2.9170	4.3805	1.7567	7.4988	7.1601	6.9407	5.4919	5.2038	1.7590		4.5944	4.9183	2.6511	3.1794
H15	2.7863	2.1646	4.4525	2.9287	2.1654	1.0885	5.2201	3.7805	3.1381	2.6010	3.0579	2.5063	4.9183	4.5944		1.7519	2.5065	3.0578
H16	2.7863	2.1646	4.4525	2.9287	2.1654	1.0885	5.2201	3.7805	2.6010	3.1381	2.5063	3.0579	4.5944	4.9183	1.7519		3.0578	2.5065
H17	4.2170	2.7817	2.8789	2.4117	1.0894	2.1626	3.8945	4.8821	4.7649	4.4298	3.1004	2.5582	3.1794	2.6511	2.5065	3.0578		1.7512
H18	4.2170	2.7817	2.8789	2.4117	1.0894	2.1626	3.8945	4.8821	4.4298	4.7649	2.5582	3.1004	2.6511	3.1794	3.0578	2.5065	1.7512

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	112.355	C1	C2	H11	109.313
C1	C2	H12	109.313	C2	C1	H8	110.587
C2	C1	H9	110.729	C2	C1	H10	110.729
C2	C6	C5	112.184	C2	C6	H15	109.289
C2	C6	H16	109.289	C3	S4	C5	98.173
S4	C3	H7	108.630	S4	C3	H13	112.075
S4	C3	H14	112.075	S4	C5	C6	110.741
S4	C5	H17	110.383	S4	C5	H18	110.383
C5	C6	H15	109.392	C5	C6	H16	109.392
C6	C2	H11	109.277	C6	C2	H12	109.277
C6	C5	H17	109.131	C6	C5	H18	109.131
H7	C3	H13	107.942	H7	C3	H14	107.942
H8	C1	H9	108.253	H8	C1	H10	108.253
H9	C1	H10	108.195	H11	C2	H12	107.169
H13	C3	H14	108.018	H15	C6	H16	107.165
H17	C5	H18	106.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.178
2	C	-0.094
3	C	-0.275
4	S	0.153
5	C	-0.190
6	C	-0.099
7	H	0.068
8	H	0.058
9	H	0.057
10	H	0.057
11	H	0.052
12	H	0.052
13	H	0.061
14	H	0.061
15	H	0.054
16	H	0.054
17	H	0.054
18	H	0.054

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

	x	y	z	Total
	-0.634	0.634	0.000	0.896
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.098	1.156	0.000
y	1.156	-42.862	0.000
z	0.000	0.000	-44.005

Traceless
	x	y	z
x	-1.665	1.156	0.000
y	1.156	1.689	0.000
z	0.000	0.000	-0.024

Polar
3z²-r²	-0.049
x²-y²	-2.236
xy	1.156
xz	0.000
yz	0.000

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

	x	y	z
x	6.169	1.188	0.000
y	1.188	5.530	0.000
z	0.000	0.000	3.878

<r²> (average value of r²) Å²

<r²>	369.189
(<r²>)^1/2	19.214

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

using model chemistry: HF/STO-3G

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/STO-3G

States and conformations

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