CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-592.758634
Energy at 298.15K	-592.771056
Nuclear repulsion energy	287.258890

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3081	6.71
2	A'	3032	3015	38.42
3	A'	3000	2983	16.56
4	A'	2996	2980	39.35
5	A'	2977	2961	22.41
6	A'	2970	2954	20.50
7	A'	2962	2945	10.40
8	A'	1539	1530	5.54
9	A'	1525	1517	1.56
10	A'	1514	1505	0.29
11	A'	1508	1500	7.77
12	A'	1498	1490	7.43
13	A'	1428	1420	1.96
14	A'	1360	1352	2.12
15	A'	1349	1341	5.41
16	A'	1327	1320	8.88
17	A'	1242	1236	26.79
18	A'	1104	1097	6.42
19	A'	1007	1002	4.64
20	A'	980	975	5.70
21	A'	952	947	1.88
22	A'	877	872	0.60
23	A'	665	661	7.52
24	A'	611	608	2.74
25	A'	407	405	0.75
26	A'	295	293	1.14
27	A'	215	213	0.03
28	A'	108	108	1.16
29	A"	3085	3068	14.30
30	A"	3056	3039	48.36
31	A"	3034	3017	42.61
32	A"	3012	2996	2.50
33	A"	2985	2969	2.27
34	A"	1534	1526	7.21
35	A"	1502	1493	10.42
36	A"	1337	1329	0.08
37	A"	1313	1306	0.25
38	A"	1230	1223	0.33
39	A"	1072	1066	0.03
40	A"	951	946	7.37
41	A"	922	917	0.38
42	A"	794	789	0.01
43	A"	743	739	6.66
44	A"	249	248	0.02
45	A"	157	156	0.50
46	A"	128	127	0.00
47	A"	92	92	0.89
48	A"	53	53	0.65

Unscaled Zero Point Vibrational Energy (zpe) 34895.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 34703.3 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 BLYP/3-21G

A	B	C
0.33958	0.02996	0.02828

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-3.097	-1.888	0.000
C2	-2.314	-0.543	0.000
C3	2.529	2.034	0.000
S4	1.901	0.215	0.000
C5	0.000	0.573	0.000
C6	-0.770	-0.768	0.000
H7	3.625	1.973	0.000
H8	-4.185	-1.709	0.000
H9	-2.844	-2.483	0.894
H10	-2.844	-2.483	-0.894
H11	-2.594	0.049	0.891
H12	-2.594	0.049	-0.891
H13	2.177	2.546	0.906
H14	2.177	2.546	-0.906
H15	-0.486	-1.354	-0.892
H16	-0.486	-1.354	0.892
H17	-0.227	1.163	-0.901
H18	-0.227	1.163	0.901

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5560	6.8581	5.4221	3.9551	2.5823	7.7517	1.1028	1.1035	1.1035	2.1896	2.1896	6.9493	6.9493	2.8101	2.8101	4.2836	4.2836
C2	1.5560		5.4861	4.2823	2.5687	1.5600	6.4499	2.2047	2.2010	2.2010	1.1052	1.1052	5.5255	5.5255	2.1893	2.1893	2.8414	2.8414
C3	6.8581	5.4861		1.9246	2.9212	4.3284	1.0978	7.6871	7.0765	7.0765	5.5663	5.5663	1.0984	1.0984	4.6221	4.6221	3.0284	3.0284
S4	5.4221	4.2823	1.9246		1.9343	2.8460	2.4623	6.3828	5.5311	5.5311	4.5853	4.5853	2.5161	2.5161	2.9922	2.9922	2.4979	2.4979
C5	3.9551	2.5687	2.9212	1.9343		1.5457	3.8863	4.7665	4.2690	4.2690	2.7922	2.7922	3.0749	3.0749	2.1775	2.1775	1.1008	1.1008
C6	2.5823	1.5600	4.3284	2.8460	1.5457		5.1796	3.5423	2.8360	2.8360	2.1876	2.1876	4.5262	4.5262	1.1042	1.1042	2.1981	2.1981
H7	7.7517	6.4499	1.0978	2.4623	3.8863	5.1796		8.6345	7.9060	7.9060	6.5708	6.5708	1.8018	1.8018	5.3630	5.3630	4.0388	4.0388
H8	1.1028	2.2047	7.6871	6.3828	4.7665	3.5423	8.6345		1.7882	1.7882	2.5323	2.5323	7.7072	7.7072	3.8216	3.8216	4.9719	4.9719
H9	1.1035	2.2010	7.0765	5.5311	4.2690	2.8360	7.9060	1.7882		1.7877	2.5440	3.1074	7.1066	7.3309	3.1660	2.6145	4.8331	4.4875
H10	1.1035	2.2010	7.0765	5.5311	4.2690	2.8360	7.9060	1.7882	1.7877		3.1074	2.5440	7.3309	7.1066	2.6145	3.1660	4.4875	4.8331
H11	2.1896	1.1052	5.5663	4.5853	2.7922	2.1876	6.5708	2.5323	2.5440	3.1074		1.7811	5.3853	5.6770	3.0961	2.5317	3.1704	2.6157
H12	2.1896	1.1052	5.5663	4.5853	2.7922	2.1876	6.5708	2.5323	3.1074	2.5440	1.7811		5.6770	5.3853	2.5317	3.0961	2.6157	3.1704
H13	6.9493	5.5255	1.0984	2.5161	3.0749	4.5262	1.8018	7.7072	7.1066	7.3309	5.3853	5.6770		1.8115	5.0528	4.7223	3.3107	2.7742
H14	6.9493	5.5255	1.0984	2.5161	3.0749	4.5262	1.8018	7.7072	7.3309	7.1066	5.6770	5.3853	1.8115		4.7223	5.0528	2.7742	3.3107
H15	2.8101	2.1893	4.6221	2.9922	2.1775	1.1042	5.3630	3.8216	3.1660	2.6145	3.0961	2.5317	5.0528	4.7223		1.7834	2.5294	3.1003
H16	2.8101	2.1893	4.6221	2.9922	2.1775	1.1042	5.3630	3.8216	2.6145	3.1660	2.5317	3.0961	4.7223	5.0528	1.7834		3.1003	2.5294
H17	4.2836	2.8414	3.0284	2.4979	1.1008	2.1981	4.0388	4.9719	4.8331	4.4875	3.1704	2.6157	3.3107	2.7742	2.5294	3.1003		1.8021
H18	4.2836	2.8414	3.0284	2.4979	1.1008	2.1981	4.0388	4.9719	4.4875	4.8331	2.6157	3.1704	2.7742	3.3107	3.1003	2.5294	1.8021

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	111.938	C1	C2	H11	109.565
C1	C2	H12	109.565	C2	C1	H8	110.880
C2	C1	H9	110.551	C2	C1	H10	110.551
C2	C6	C5	111.603	C2	C6	H15	109.328
C2	C6	H16	109.328	C3	S4	C5	98.401
S4	C3	H7	105.842	S4	C3	H13	109.625
S4	C3	H14	109.625	S4	C5	C6	109.227
S4	C5	H17	107.584	S4	C5	H18	107.584
C5	C6	H15	109.391	C5	C6	H16	109.391
C6	C2	H11	109.145	C6	C2	H12	109.145
C6	C5	H17	111.210	C6	C5	H18	111.210
H7	C3	H13	110.257	H7	C3	H14	110.257
H8	C1	H9	108.286	H8	C1	H10	108.286
H9	C1	H10	108.195	H11	C2	H12	107.373
H13	C3	H14	111.098	H15	C6	H16	107.718
H17	C5	H18	109.885

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.517
2	C	-0.344
3	C	-0.741
4	S	0.195
5	C	-0.550
6	C	-0.340
7	H	0.217
8	H	0.176
9	H	0.177
10	H	0.177
11	H	0.174
12	H	0.174
13	H	0.208
14	H	0.208
15	H	0.190
16	H	0.190
17	H	0.203
18	H	0.203

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

	x	y	z	Total
	-1.280	1.385	0.000	1.886
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.778	3.817	0.000
y	3.817	-44.759	0.000
z	0.000	0.000	-48.338

Traceless
	x	y	z
x	-1.230	3.817	0.000
y	3.817	3.299	0.000
z	0.000	0.000	-2.069

Polar
3z²-r²	-4.139
x²-y²	-3.019
xy	3.817
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	389.835
(<r²>)^1/2	19.744

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

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

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