CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-595.805194
Energy at 298.15K	-595.817655
Nuclear repulsion energy	291.388538

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3050	9.92
2	A'	3034	3011	41.48
3	A'	2972	2950	29.21
4	A'	2966	2943	66.00
5	A'	2962	2939	47.59
6	A'	2953	2930	0.89
7	A'	2944	2922	9.81
8	A'	1490	1479	1.61
9	A'	1477	1466	0.69
10	A'	1466	1455	0.65
11	A'	1463	1452	1.69
12	A'	1458	1447	11.50
13	A'	1391	1380	0.80
14	A'	1357	1347	3.61
15	A'	1333	1323	10.68
16	A'	1304	1294	4.23
17	A'	1220	1211	30.79
18	A'	1092	1083	1.98
19	A'	1023	1015	1.23
20	A'	992	984	2.21
21	A'	952	944	4.95
22	A'	875	868	0.50
23	A'	713	707	3.13
24	A'	670	665	1.84
25	A'	408	404	0.56
26	A'	299	297	0.70
27	A'	226	225	0.00
28	A'	113	112	0.92
29	A"	3049	3026	15.53
30	A"	3030	3007	71.60
31	A"	3012	2989	41.93
32	A"	2990	2967	2.39
33	A"	2970	2948	5.02
34	A"	1478	1466	4.72
35	A"	1447	1436	6.32
36	A"	1302	1292	0.20
37	A"	1276	1266	0.25
38	A"	1201	1192	0.15
39	A"	1050	1042	0.53
40	A"	952	944	4.56
41	A"	905	898	0.65
42	A"	780	774	0.01
43	A"	729	724	4.03
44	A"	245	243	0.02
45	A"	174	173	0.50
46	A"	126	125	0.01
47	A"	90	89	0.75
48	A"	55	54	0.71

Unscaled Zero Point Vibrational Energy (zpe) 34542.6 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 34276.7 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 BLYP/6-31G**

A	B	C
0.35948	0.03064	0.02901

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.949	-2.064	0.000
C2	-2.241	-0.693	0.000
C3	2.357	2.135	0.000
S4	1.849	0.358	0.000
C5	0.000	0.563	0.000
C6	-0.698	-0.811	0.000
H7	3.456	2.150	0.000
H8	-4.044	-1.949	0.000
H9	-2.675	-2.655	0.889
H10	-2.675	-2.655	-0.889
H11	-2.562	-0.112	0.884
H12	-2.562	-0.112	-0.884
H13	1.993	2.653	0.900
H14	1.993	2.653	-0.900
H15	-0.373	-1.387	-0.885
H16	-0.373	-1.387	0.885
H17	-0.289	1.144	-0.893
H18	-0.289	1.144	0.893

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5428	6.7660	5.3747	3.9491	2.5760	7.6664	1.1017	1.1028	1.1028	2.1769	2.1769	6.8909	6.8909	2.8063	2.8063	4.2613	4.2613
C2	1.5428		5.3977	4.2228	2.5688	1.5471	6.3665	2.1976	2.1976	2.1976	1.1055	1.1055	5.4713	5.4713	2.1797	2.1797	2.8248	2.8248
C3	6.7660	5.3977		1.8478	2.8329	4.2438	1.0989	7.5928	7.0039	7.0039	5.4799	5.4799	1.1005	1.1005	4.5429	4.5429	2.9630	2.9630
S4	5.3747	4.2228	1.8478		1.8604	2.8028	2.4065	6.3290	5.5081	5.5081	4.5238	4.5238	2.4694	2.4694	2.9610	2.9610	2.4465	2.4465
C5	3.9491	2.5688	2.8329	1.8604		1.5410	3.8026	4.7608	4.2782	4.2782	2.7934	2.7934	3.0253	3.0253	2.1733	2.1733	1.1034	1.1034
C6	2.5760	1.5471	4.2438	2.8028	1.5410		5.1011	3.5345	2.8461	2.8461	2.1783	2.1783	4.4781	4.4781	1.1047	1.1047	2.1873	2.1873
H7	7.6664	6.3665	1.0989	2.4065	3.8026	5.1011		8.5469	7.8399	7.8399	6.4897	6.4897	1.7894	1.7894	5.2870	5.2870	3.9789	3.9789
H8	1.1017	2.1976	7.5928	6.3290	4.7608	3.5345	8.5469		1.7796	1.7796	2.5198	2.5198	7.6446	7.6446	3.8179	3.8179	4.9459	4.9459
H9	1.1028	2.1976	7.0039	5.5081	4.2782	2.8461	7.8399	1.7796		1.7787	2.5456	3.1023	7.0690	7.2920	3.1710	2.6280	4.8269	4.4860
H10	1.1028	2.1976	7.0039	5.5081	4.2782	2.8461	7.8399	1.7796	1.7787		3.1023	2.5456	7.2920	7.0690	2.6280	3.1710	4.4860	4.8269
H11	2.1769	1.1055	5.4799	4.5238	2.7934	2.1783	6.4897	2.5198	2.5456	3.1023		1.7678	5.3294	5.6200	3.0895	2.5329	3.1466	2.5972
H12	2.1769	1.1055	5.4799	4.5238	2.7934	2.1783	6.4897	2.5198	3.1023	2.5456	1.7678		5.6200	5.3294	2.5329	3.0895	2.5972	3.1466
H13	6.8909	5.4713	1.1005	2.4694	3.0253	4.4781	1.7894	7.6446	7.0690	7.2920	5.3294	5.6200		1.8004	5.0108	4.6819	3.2713	2.7363
H14	6.8909	5.4713	1.1005	2.4694	3.0253	4.4781	1.7894	7.6446	7.2920	7.0690	5.6200	5.3294	1.8004		4.6819	5.0108	2.7363	3.2713
H15	2.8063	2.1797	4.5429	2.9610	2.1733	1.1047	5.2870	3.8179	3.1710	2.6280	3.0895	2.5329	5.0108	4.6819		1.7703	2.5316	3.0934
H16	2.8063	2.1797	4.5429	2.9610	2.1733	1.1047	5.2870	3.8179	2.6280	3.1710	2.5329	3.0895	4.6819	5.0108	1.7703		3.0934	2.5316
H17	4.2613	2.8248	2.9630	2.4465	1.1034	2.1873	3.9789	4.9459	4.8269	4.4860	3.1466	2.5972	3.2713	2.7363	2.5316	3.0934		1.7851
H18	4.2613	2.8248	2.9630	2.4465	1.1034	2.1873	3.9789	4.9459	4.4860	4.8269	2.5972	3.1466	2.7363	3.2713	3.0934	2.5316	1.7851

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	112.961	C1	C2	H11	109.465
C1	C2	H12	109.465	C2	C1	H8	111.314
C2	C1	H9	111.253	C2	C1	H10	111.253
C2	C6	C5	112.574	C2	C6	H15	109.437
C2	C6	H16	109.437	C3	S4	C5	99.629
S4	C3	H7	106.735	S4	C3	H13	111.228
S4	C3	H14	111.228	S4	C5	C6	110.623
S4	C5	H17	108.558	S4	C5	H18	108.558
C5	C6	H15	109.352	C5	C6	H16	109.352
C6	C2	H11	109.277	C6	C2	H12	109.277
C6	C5	H17	110.520	C6	C5	H18	110.520
H7	C3	H13	108.892	H7	C3	H14	108.892
H8	C1	H9	107.662	H8	C1	H10	107.662
H9	C1	H10	107.507	H11	C2	H12	106.169
H13	C3	H14	109.768	H15	C6	H16	106.504
H17	C5	H18	107.983

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.284
2	C	-0.145
3	C	-0.419
4	S	0.059
5	C	-0.286
6	C	-0.146
7	H	0.129
8	H	0.089
9	H	0.093
10	H	0.093
11	H	0.080
12	H	0.080
13	H	0.124
14	H	0.124
15	H	0.095
16	H	0.095
17	H	0.109
18	H	0.109

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

	x	y	z	Total
	-1.162	1.216	0.000	1.682
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.663	3.316	0.000
y	3.316	-44.225	0.000
z	0.000	0.000	-48.079

Traceless
	x	y	z
x	-1.511	3.316	0.000
y	3.316	3.647	0.000
z	0.000	0.000	-2.135

Polar
3z²-r²	-4.270
x²-y²	-3.439
xy	3.316
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>	381.230
(<r²>)^1/2	19.525

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

using model chemistry: BLYP/6-31G**

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: BLYP/6-31G**

States and conformations

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