CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-207.832481
Energy at 298.15K	-207.844931
Nuclear repulsion energy	212.340090

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3060	14.95
2	A'	3125	3003	58.62
3	A'	3063	2944	21.22
4	A'	3061	2942	75.34
5	A'	3043	2925	31.57
6	A'	3034	2916	26.38
7	A'	3028	2910	29.77
8	A'	1535	1475	14.42
9	A'	1523	1464	2.10
10	A'	1517	1458	0.89
11	A'	1507	1448	6.23
12	A'	1501	1442	9.56
13	A'	1438	1382	8.37
14	A'	1394	1340	3.73
15	A'	1384	1330	1.54
16	A'	1349	1297	11.77
17	A'	1285	1235	10.03
18	A'	1134	1090	7.94
19	A'	1088	1045	1.53
20	A'	1041	1001	2.65
21	A'	999	960	10.67
22	A'	909	874	2.55
23	A'	716	688	5.17
24	A'	668	642	1.12
25	A'	414	398	0.68
26	A'	305	294	0.96
27	A'	224	215	0.00
28	A'	111	107	1.32
29	A"	3169	3046	29.05
30	A"	3135	3014	117.52
31	A"	3123	3002	36.01
32	A"	3096	2975	8.93
33	A"	3067	2948	4.63
34	A"	1523	1464	11.89
35	A"	1494	1436	13.98
36	A"	1327	1276	0.05
37	A"	1310	1259	0.53
38	A"	1243	1194	0.39
39	A"	1092	1050	0.25
40	A"	990	951	9.36
41	A"	936	900	1.19
42	A"	808	777	0.04
43	A"	756	727	10.83
44	A"	239	230	0.01
45	A"	139	134	0.53
46	A"	112	108	0.10
47	A"	84	80	0.84
48	A"	44	43	0.88

Unscaled Zero Point Vibrational Energy (zpe) 35632.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34249.6 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/LANL2DZ

A	B	C
0.34974	0.03039	0.02871

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.214	-3.013	0.000
C2	-1.301	-1.472	0.000
C3	1.260	3.321	0.000
S4	1.741	1.495	0.000
C5	0.000	0.732	0.000
C6	0.094	-0.802	0.000
H7	2.191	3.895	0.000
H8	-2.213	-3.469	0.000
H9	-0.677	-3.377	0.887
H10	-0.677	-3.377	-0.887
H11	-1.867	-1.136	0.882
H12	-1.867	-1.136	-0.882
H13	0.682	3.562	0.897
H14	0.682	3.562	-0.897
H15	0.658	-1.136	-0.883
H16	0.658	-1.136	0.883
H17	-0.527	1.092	-0.892
H18	-0.527	1.092	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5435	6.7998	5.3901	3.9372	2.5687	7.7010	1.0979	1.0986	1.0986	2.1742	2.1742	6.9013	6.9013	2.7940	2.7940	4.2570	4.2570
C2	1.5435		5.4339	4.2491	2.5595	1.5470	6.4023	2.1953	2.1916	2.1916	1.1008	1.1008	5.4841	5.4841	2.1746	2.1746	2.8233	2.8233
C3	6.7998	5.4339		1.8882	2.8788	4.2847	1.0934	7.6262	7.0283	7.0283	5.5155	5.5155	1.0942	1.0942	4.5832	4.5832	2.9925	2.9925
S4	5.3901	4.2491	1.8882		1.9008	2.8267	2.4414	6.3460	5.5108	5.5108	4.5517	4.5517	2.4897	2.4897	2.9791	2.9791	2.4700	2.4700
C5	3.9372	2.5595	2.8788	1.9008		1.5374	3.8469	4.7483	4.2579	4.2579	2.7848	2.7848	3.0456	3.0456	2.1688	2.1688	1.0969	1.0969
C6	2.5687	1.5470	4.2847	2.8267	1.5374		5.1435	3.5258	2.8302	2.8302	2.1758	2.1758	4.4939	4.4939	1.0998	1.0998	2.1841	2.1841
H7	7.7010	6.4023	1.0934	2.4414	3.8469	5.1435		8.5796	7.8666	7.8666	6.5231	6.5231	1.7867	1.7867	5.3325	5.3325	4.0042	4.0042
H8	1.0979	2.1953	7.6262	6.3460	4.7483	3.5258	8.5796		1.7754	1.7754	2.5178	2.5178	7.6560	7.6560	3.8029	3.8029	4.9439	4.9439
H9	1.0986	2.1916	7.0283	5.5108	4.2579	2.8302	7.8666	1.7754		1.7744	2.5363	3.0927	7.0703	7.2920	3.1525	2.6084	4.8125	4.4714
H10	1.0986	2.1916	7.0283	5.5108	4.2579	2.8302	7.8666	1.7754	1.7744		3.0927	2.5363	7.2920	7.0703	2.6084	3.1525	4.4714	4.8125
H11	2.1742	1.1008	5.5155	4.5517	2.7848	2.1758	6.5231	2.5178	2.5363	3.0927		1.7649	5.3449	5.6334	3.0807	2.5246	3.1484	2.6004
H12	2.1742	1.1008	5.5155	4.5517	2.7848	2.1758	6.5231	2.5178	3.0927	2.5363	1.7649		5.6334	5.3449	2.5246	3.0807	2.6004	3.1484
H13	6.9013	5.4841	1.0942	2.4897	3.0456	4.4939	1.7867	7.6560	7.0703	7.2920	5.3449	5.6334		1.7947	5.0239	4.6978	3.2807	2.7495
H14	6.9013	5.4841	1.0942	2.4897	3.0456	4.4939	1.7867	7.6560	7.2920	7.0703	5.6334	5.3449	1.7947		4.6978	5.0239	2.7495	3.2807
H15	2.7940	2.1746	4.5832	2.9791	2.1688	1.0998	5.3325	3.8029	3.1525	2.6084	3.0807	2.5246	5.0239	4.6978		1.7664	2.5235	3.0856
H16	2.7940	2.1746	4.5832	2.9791	2.1688	1.0998	5.3325	3.8029	2.6084	3.1525	2.5246	3.0807	4.6978	5.0239	1.7664		3.0856	2.5235
H17	4.2570	2.8233	2.9925	2.4700	1.0969	2.1841	4.0042	4.9439	4.8125	4.4714	3.1484	2.6004	3.2807	2.7495	2.5235	3.0856		1.7849
H18	4.2570	2.8233	2.9925	2.4700	1.0969	2.1841	4.0042	4.9439	4.4714	4.8125	2.6004	3.1484	2.7495	3.2807	3.0856	2.5235	1.7849

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	112.430	C1	C2	H11	109.474
C1	C2	H12	109.474	C2	C1	H8	111.303
C2	C1	H9	110.969	C2	C1	H10	110.969
C2	C6	C5	112.156	C2	C6	H15	109.321
C2	C6	H16	109.321	C3	S4	C5	98.891
S4	C3	H7	106.885	S4	C3	H13	110.334
S4	C3	H14	110.334	S4	C5	C6	110.153
S4	C5	H17	107.947	S4	C5	H18	107.947
C5	C6	H15	109.527	C5	C6	H16	109.527
C6	C2	H11	109.358	C6	C2	H12	109.358
C6	C5	H17	110.901	C6	C5	H18	110.901
H7	C3	H13	109.517	H7	C3	H14	109.517
H8	C1	H9	107.861	H8	C1	H10	107.861
H9	C1	H10	107.722	H11	C2	H12	106.575
H13	C3	H14	110.191	H15	C6	H16	106.843
H17	C5	H18	108.894

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.643
2	C	-0.301
3	C	-0.796
4	S	0.132
5	C	-0.612
6	C	-0.274
7	H	0.238
8	H	0.201
9	H	0.196
10	H	0.196
11	H	0.175
12	H	0.175
13	H	0.239
14	H	0.239
15	H	0.190
16	H	0.190
17	H	0.228
18	H	0.228

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

	x	y	z	Total
	-1.884	0.513	0.000	1.953
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.357	-0.418	0.000
y	-0.418	-40.899	0.000
z	0.000	0.000	-46.933

Traceless
	x	y	z
x	-6.441	-0.418	0.000
y	-0.418	7.746	0.000
z	0.000	0.000	-1.305

Polar
3z²-r²	-2.611
x²-y²	-9.458
xy	-0.418
xz	0.000
yz	0.000

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

	x	y	z
x	10.416	1.919	0.000
y	1.919	13.247	0.000
z	0.000	0.000	7.512

<r²> (average value of r²) Å²

<r²>	340.406
(<r²>)^1/2	18.450

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

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