CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-589.209631
Energy at 298.15K	-589.222064
Nuclear repulsion energy	292.181713

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3105	2.51
2	A'	3467	3094	1.21
3	A'	3341	2981	9.35
4	A'	3332	2974	0.01
5	A'	3310	2954	3.12
6	A'	3295	2940	4.77
7	A'	3279	2926	5.62
8	A'	1700	1517	2.27
9	A'	1692	1510	2.26
10	A'	1691	1509	4.27
11	A'	1678	1497	0.72
12	A'	1668	1489	1.39
13	A'	1578	1408	0.31
14	A'	1548	1381	3.48
15	A'	1538	1372	5.81
16	A'	1467	1309	0.61
17	A'	1369	1221	25.57
18	A'	1212	1081	0.61
19	A'	1146	1022	0.54
20	A'	1112	992	2.50
21	A'	1075	959	6.16
22	A'	979	873	2.02
23	A'	882	787	0.15
24	A'	843	752	0.28
25	A'	440	393	0.48
26	A'	328	293	0.12
27	A'	261	233	0.24
28	A'	123	109	0.24
29	A"	3481	3106	4.45
30	A"	3450	3079	7.40
31	A"	3435	3066	5.59
32	A"	3434	3065	0.75
33	A"	3401	3035	7.32
34	A"	1689	1507	3.54
35	A"	1674	1494	4.51
36	A"	1437	1282	0.01
37	A"	1413	1261	0.00
38	A"	1343	1198	0.12
39	A"	1176	1049	0.14
40	A"	1065	950	1.28
41	A"	1007	898	0.40
42	A"	857	765	0.29
43	A"	785	701	6.99
44	A"	233	208	0.02
45	A"	173	154	0.28
46	A"	122	109	0.01
47	A"	90	81	0.24
48	A"	52	47	0.16

Unscaled Zero Point Vibrational Energy (zpe) 39071.8 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 34867.7 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 B3LYP/STO-3G

A	B	C
0.35159	0.03099	0.02927

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.818	-2.236	0.000
C2	-2.188	-0.814	0.000
C3	2.163	2.259	0.000
S4	1.833	0.464	0.000
C5	0.000	0.570	0.000
C6	-0.627	-0.858	0.000
H7	3.253	2.409	0.000
H8	-3.917	-2.173	0.000
H9	-2.504	-2.800	0.892
H10	-2.504	-2.800	-0.892
H11	-2.536	-0.259	0.889
H12	-2.536	-0.259	-0.889
H13	1.749	2.757	0.892
H14	1.749	2.757	-0.892
H15	-0.279	-1.413	-0.889
H16	-0.279	-1.413	0.889
H17	-0.354	1.124	-0.890
H18	-0.354	1.124	0.890

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5558	6.7088	5.3781	3.9771	2.5880	7.6439	1.1009	1.1008	1.1008	2.1864	2.1864	6.8256	6.8256	2.8133	2.8133	4.2601	4.2601
C2	1.5558		5.3261	4.2195	2.5891	1.5615	6.3235	2.1990	2.2004	2.2004	1.1041	1.1041	5.3898	5.3898	2.1896	2.1896	2.8119	2.8119
C3	6.7088	5.3261		1.8249	2.7435	4.1831	1.1002	7.5231	6.9401	6.9401	5.4041	5.4041	1.1029	1.1029	4.4977	4.4977	2.9009	2.9009
S4	5.3781	4.2195	1.8249		1.8366	2.7933	2.4081	6.3258	5.5011	5.5011	4.5170	4.5170	2.4628	2.4628	2.9619	2.9619	2.4524	2.4524
C5	3.9771	2.5891	2.7435	1.8366		1.5603	3.7363	4.7819	4.2926	4.2926	2.8122	2.8122	2.9391	2.9391	2.1911	2.1911	1.1060	1.1060
C6	2.5880	1.5615	4.1831	2.7933	1.5603		5.0724	3.5425	2.8441	2.8441	2.1892	2.1892	4.4177	4.4177	1.1042	1.1042	2.1895	2.1895
H7	7.6439	6.3235	1.1002	2.4081	3.7363	5.0724		8.5084	7.8148	7.8148	6.4354	6.4354	1.7827	1.7827	5.2790	5.2790	3.9312	3.9312
H8	1.1009	2.1990	7.5231	6.3258	4.7819	3.5425	8.5084		1.7846	1.7846	2.5220	2.5220	7.5634	7.5634	3.8213	3.8213	4.9344	4.9344
H9	1.1008	2.2004	6.9401	5.5011	4.2926	2.8441	7.8148	1.7846		1.7836	2.5416	3.1033	6.9983	7.2221	3.1699	2.6223	4.8157	4.4741
H10	1.1008	2.2004	6.9401	5.5011	4.2926	2.8441	7.8148	1.7846	1.7836		3.1033	2.5416	7.2221	6.9983	2.6223	3.1699	4.4741	4.8157
H11	2.1864	1.1041	5.4041	4.5170	2.8122	2.1892	6.4354	2.5220	2.5416	3.1033		1.7779	5.2401	5.5346	3.0963	2.5348	3.1358	2.5826
H12	2.1864	1.1041	5.4041	4.5170	2.8122	2.1892	6.4354	2.5220	3.1033	2.5416	1.7779		5.5346	5.2401	2.5348	3.0963	2.5826	3.1358
H13	6.8256	5.3898	1.1029	2.4628	2.9391	4.4177	1.7827	7.5634	6.9983	7.2221	5.2401	5.5346		1.7849	4.9675	4.6370	3.2047	2.6634
H14	6.8256	5.3898	1.1029	2.4628	2.9391	4.4177	1.7827	7.5634	7.2221	6.9983	5.5346	5.2401	1.7849		4.6370	4.9675	2.6634	3.2047
H15	2.8133	2.1896	4.4977	2.9619	2.1911	1.1042	5.2790	3.8213	3.1699	2.6223	3.0963	2.5348	4.9675	4.6370		1.7783	2.5374	3.0988
H16	2.8133	2.1896	4.4977	2.9619	2.1911	1.1042	5.2790	3.8213	2.6223	3.1699	2.5348	3.0963	4.6370	4.9675	1.7783		3.0988	2.5374
H17	4.2601	2.8119	2.9009	2.4524	1.1060	2.1895	3.9312	4.9344	4.8157	4.4741	3.1358	2.5826	3.2047	2.6634	2.5374	3.0988		1.7794
H18	4.2601	2.8119	2.9009	2.4524	1.1060	2.1895	3.9312	4.9344	4.4741	4.8157	2.5826	3.1358	2.6634	3.2047	3.0988	2.5374	1.7794

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	112.237	C1	C2	H11	109.391
C1	C2	H12	109.391	C2	C1	H8	110.565
C2	C1	H9	110.677	C2	C1	H10	110.677
C2	C6	C5	112.066	C2	C6	H15	109.249
C2	C6	H16	109.249	C3	S4	C5	97.056
S4	C3	H7	108.261	S4	C3	H13	112.161
S4	C3	H14	112.161	S4	C5	C6	110.369
S4	C5	H17	110.427	S4	C5	H18	110.427
C5	C6	H15	109.446	C5	C6	H16	109.446
C6	C2	H11	109.224	C6	C2	H12	109.224
C6	C5	H17	109.219	C6	C5	H18	109.219
H7	C3	H13	108.032	H7	C3	H14	108.032
H8	C1	H9	108.307	H8	C1	H10	108.307
H9	C1	H10	108.219	H11	C2	H12	107.246
H13	C3	H14	108.037	H15	C6	H16	107.264
H17	C5	H18	107.111

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.127
3	C	-0.306
4	S	0.146
5	C	-0.214
6	C	-0.132
7	H	0.080
8	H	0.072
9	H	0.071
10	H	0.071
11	H	0.067
12	H	0.067
13	H	0.073
14	H	0.073
15	H	0.070
16	H	0.070
17	H	0.068
18	H	0.068

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

	x	y	z	Total
	-0.590	0.562	0.000	0.814
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.073	1.130	0.000
y	1.130	-42.062	0.000
z	0.000	0.000	-43.469

Traceless
	x	y	z
x	-1.307	1.130	0.000
y	1.130	1.709	0.000
z	0.000	0.000	-0.401

Polar
3z²-r²	-0.803
x²-y²	-2.011
xy	1.130
xz	0.000
yz	0.000

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

	x	y	z
x	6.478	1.270	0.000
y	1.270	5.797	0.000
z	0.000	0.000	3.960

<r²> (average value of r²) Å²

<r²>	375.794
(<r²>)^1/2	19.385

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

using model chemistry: B3LYP/STO-3G

States and conformations

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

using model chemistry: B3LYP/STO-3G

States and conformations

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