CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-595.955682
Energy at 298.15K	-595.968339
Nuclear repulsion energy	293.939011

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3027	9.03
2	A'	3114	2991	40.91
3	A'	3054	2933	29.43
4	A'	3046	2925	81.52
5	A'	3043	2922	26.89
6	A'	3036	2915	0.25
7	A'	3026	2906	10.51
8	A'	1542	1481	2.90
9	A'	1529	1469	0.98
10	A'	1519	1459	0.67
11	A'	1517	1457	0.74
12	A'	1512	1452	13.70
13	A'	1442	1385	1.22
14	A'	1416	1360	3.73
15	A'	1392	1337	7.86
16	A'	1356	1302	5.37
17	A'	1269	1219	24.48
18	A'	1134	1089	2.33
19	A'	1068	1026	1.08
20	A'	1034	993	2.00
21	A'	992	953	5.90
22	A'	908	872	0.72
23	A'	759	729	2.59
24	A'	714	686	1.97
25	A'	421	404	0.53
26	A'	312	300	0.65
27	A'	235	225	0.00
28	A'	116	112	0.95
29	A"	3130	3005	13.98
30	A"	3110	2987	74.22
31	A"	3094	2971	36.13
32	A"	3072	2950	2.32
33	A"	3052	2931	4.85
34	A"	1530	1469	6.05
35	A"	1500	1441	8.08
36	A"	1348	1294	0.24
37	A"	1322	1269	0.29
38	A"	1245	1196	0.14
39	A"	1092	1048	0.59
40	A"	991	952	4.49
41	A"	937	900	0.81
42	A"	804	772	0.02
43	A"	748	719	4.11
44	A"	250	240	0.02
45	A"	179	172	0.53
46	A"	129	124	0.01
47	A"	93	90	0.78
48	A"	55	53	0.78

Unscaled Zero Point Vibrational Energy (zpe) 35669.4 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 34253.3 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 B3LYP/6-31G*

A	B	C
0.36607	0.03120	0.02954

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.908	-2.069	0.000
C2	-2.216	-0.702	0.000
C3	2.321	2.128	0.000
S4	1.827	0.369	0.000
C5	0.000	0.561	0.000
C6	-0.684	-0.809	0.000
H7	3.414	2.155	0.000
H8	-3.999	-1.963	0.000
H9	-2.629	-2.654	0.885
H10	-2.629	-2.654	-0.885
H11	-2.540	-0.127	0.879
H12	-2.540	-0.127	-0.879
H13	1.957	2.644	0.894
H14	1.957	2.644	-0.894
H15	-0.357	-1.379	-0.880
H16	-0.357	-1.379	0.880
H17	-0.297	1.135	-0.886
H18	-0.297	1.135	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5321	6.7044	5.3258	3.9205	2.5558	7.6028	1.0958	1.0968	1.0968	2.1630	2.1630	6.8317	6.8317	2.7855	2.7855	4.2269	4.2269
C2	1.5321		5.3468	4.1826	2.5504	1.5355	6.3131	2.1838	2.1828	2.1828	1.0992	1.0992	5.4226	5.4226	2.1655	2.1655	2.8004	2.8004
C3	6.7044	5.3468		1.8263	2.8002	4.2015	1.0933	7.5279	6.9390	6.9390	5.4300	5.4300	1.0947	1.0947	4.4986	4.4986	2.9367	2.9367
S4	5.3258	4.1826	1.8263		1.8373	2.7740	2.3887	6.2754	5.4573	5.4573	4.4826	4.4826	2.4473	2.4473	2.9324	2.9324	2.4259	2.4259
C5	3.9205	2.5504	2.8002	1.8373		1.5311	3.7677	4.7286	4.2463	4.2463	2.7745	2.7745	2.9945	2.9945	2.1596	2.1596	1.0971	1.0971
C6	2.5558	1.5355	4.2015	2.7740	1.5311		5.0574	3.5097	2.8233	2.8233	2.1639	2.1639	4.4379	4.4379	1.0984	1.0984	2.1713	2.1713
H7	7.6028	6.3131	1.0933	2.3887	3.7677	5.0574		8.4795	7.7734	7.7734	6.4366	6.4366	1.7779	1.7779	5.2419	5.2419	3.9492	3.9492
H8	1.0958	2.1838	7.5279	6.2754	4.7286	3.5097	8.4795		1.7706	1.7706	2.5043	2.5043	7.5823	7.5823	3.7920	3.7920	4.9079	4.9079
H9	1.0968	2.1828	6.9390	5.4573	4.2463	2.8233	7.7734	1.7706		1.7696	2.5287	3.0830	7.0070	7.2293	3.1473	2.6059	4.7889	4.4493
H10	1.0968	2.1828	6.9390	5.4573	4.2463	2.8233	7.7734	1.7706	1.7696		3.0830	2.5287	7.2293	7.0070	2.6059	3.1473	4.4493	4.7889
H11	2.1630	1.0992	5.4300	4.4826	2.7745	2.1639	6.4366	2.5043	2.5287	3.0830		1.7577	5.2821	5.5717	3.0706	2.5169	3.1211	2.5738
H12	2.1630	1.0992	5.4300	4.4826	2.7745	2.1639	6.4366	2.5043	3.0830	2.5287	1.7577		5.5717	5.2821	2.5169	3.0706	2.5738	3.1211
H13	6.8317	5.4226	1.0947	2.4473	2.9945	4.4379	1.7779	7.5823	7.0070	7.2293	5.2821	5.5717		1.7883	4.9679	4.6403	3.2445	2.7122
H14	6.8317	5.4226	1.0947	2.4473	2.9945	4.4379	1.7779	7.5823	7.2293	7.0070	5.5717	5.2821	1.7883		4.6403	4.9679	2.7122	3.2445
H15	2.7855	2.1655	4.4986	2.9324	2.1596	1.0984	5.2419	3.7920	3.1473	2.6059	3.0706	2.5169	4.9679	4.6403		1.7600	2.5145	3.0730
H16	2.7855	2.1655	4.4986	2.9324	2.1596	1.0984	5.2419	3.7920	2.6059	3.1473	2.5169	3.0706	4.6403	4.9679	1.7600		3.0730	2.5145
H17	4.2269	2.8004	2.9367	2.4259	1.0971	2.1713	3.9492	4.9079	4.7889	4.4493	3.1211	2.5738	3.2445	2.7122	2.5145	3.0730		1.7730
H18	4.2269	2.8004	2.9367	2.4259	1.0971	2.1713	3.9492	4.9079	4.4493	4.7889	2.5738	3.1211	2.7122	3.2445	3.0730	2.5145	1.7730

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	112.851	C1	C2	H11	109.481
C1	C2	H12	109.481	C2	C1	H8	111.320
C2	C1	H9	111.183	C2	C1	H10	111.183
C2	C6	C5	112.542	C2	C6	H15	109.485
C2	C6	H16	109.485	C3	S4	C5	99.694
S4	C3	H7	107.116	S4	C3	H13	111.350
S4	C3	H14	111.350	S4	C5	C6	110.548
S4	C5	H17	108.892	S4	C5	H18	108.892
C5	C6	H15	109.328	C5	C6	H16	109.328
C6	C2	H11	109.316	C6	C2	H12	109.316
C6	C5	H17	110.320	C6	C5	H18	110.320
H7	C3	H13	108.697	H7	C3	H14	108.697
H8	C1	H9	107.711	H8	C1	H10	107.711
H9	C1	H10	107.552	H11	C2	H12	106.177
H13	C3	H14	109.533	H15	C6	H16	106.491
H17	C5	H18	107.803

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.442	-0.116	-0.193
2	C	-0.250	0.096	0.097
3	C	-0.583	-0.055	-0.226
4	S	0.083	-0.286	-0.229
5	C	-0.398	-0.107	-0.286
6	C	-0.261	0.035	0.000
7	H	0.182	0.097	0.142
8	H	0.144	0.033	0.054
9	H	0.145	0.020	0.041
10	H	0.145	0.020	0.041
11	H	0.133	-0.026	-0.013
12	H	0.133	-0.026	-0.013
13	H	0.174	0.045	0.095
14	H	0.174	0.045	0.095
15	H	0.149	0.027	0.054
16	H	0.149	0.027	0.054
17	H	0.161	0.085	0.144
18	H	0.161	0.085	0.144

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

	x	y	z	Total
	-1.176	1.251	0.000	1.717
CHELPG	-1.060	1.259	0.000	1.645
AIM
ESP	-1.113	1.284	0.000	1.699

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.664	3.240	0.000
y	3.240	-44.172	0.000
z	0.000	0.000	-47.874

Traceless
	x	y	z
x	-1.640	3.240	0.000
y	3.240	3.597	0.000
z	0.000	0.000	-1.956

Polar
3z²-r²	-3.913
x²-y²	-3.491
xy	3.240
xz	0.000
yz	0.000

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

	x	y	z
x	12.514	1.986	0.000
y	1.986	10.851	0.000
z	0.000	0.000	8.491

<r²> (average value of r²) Å²

<r²>	374.885
(<r²>)^1/2	19.362

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

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