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	-595.972388
Energy at 298.15K	-595.985049
Nuclear repulsion energy	294.015421

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	3028	8.31
2	A'	3114	2992	38.57
3	A'	3049	2929	26.53
4	A'	3042	2923	83.82
5	A'	3039	2920	23.40
6	A'	3032	2913	0.58
7	A'	3024	2905	9.46
8	A'	1526	1467	2.76
9	A'	1514	1454	0.78
10	A'	1504	1445	0.77
11	A'	1501	1442	0.66
12	A'	1496	1437	12.93
13	A'	1429	1373	1.14
14	A'	1406	1351	3.99
15	A'	1375	1321	7.16
16	A'	1345	1292	5.13
17	A'	1258	1209	23.56
18	A'	1128	1084	2.21
19	A'	1064	1023	1.01
20	A'	1030	990	1.63
21	A'	985	947	5.90
22	A'	904	868	0.72
23	A'	758	728	2.57
24	A'	711	683	1.92
25	A'	421	404	0.50
26	A'	312	300	0.64
27	A'	235	226	0.00
28	A'	116	112	0.95
29	A"	3130	3007	13.32
30	A"	3109	2987	68.57
31	A"	3093	2972	35.80
32	A"	3071	2951	2.40
33	A"	3052	2932	4.58
34	A"	1514	1454	5.65
35	A"	1484	1426	7.68
36	A"	1338	1286	0.23
37	A"	1312	1261	0.25
38	A"	1236	1188	0.14
39	A"	1083	1041	0.48
40	A"	982	944	4.18
41	A"	930	894	0.74
42	A"	799	768	0.01
43	A"	745	715	4.16
44	A"	250	240	0.02
45	A"	179	172	0.52
46	A"	129	124	0.01
47	A"	93	89	0.78
48	A"	56	53	0.78

Unscaled Zero Point Vibrational Energy (zpe) 35525.3 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34132.7 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/6-31G**

A	B	C
0.36627	0.03121	0.02955

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	-2.906	-2.071	0.000
C2	-2.215	-0.704	0.000
C3	2.318	2.131	0.000
S4	1.827	0.371	0.000
C5	0.000	0.560	0.000
C6	-0.683	-0.809	0.000
H7	3.410	2.158	0.000
H8	-3.996	-1.966	0.000
H9	-2.627	-2.655	0.884
H10	-2.627	-2.655	-0.884
H11	-2.539	-0.129	0.878
H12	-2.539	-0.129	-0.878
H13	1.953	2.644	0.894
H14	1.953	2.644	-0.894
H15	-0.356	-1.379	-0.879
H16	-0.356	-1.379	0.879
H17	-0.296	1.134	-0.886
H18	-0.296	1.134	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		1.5315	6.7039	5.3258	3.9198	2.5555	7.6007	1.0947	1.0957	1.0957	2.1622	2.1622	6.8295	6.8295	2.7848	2.7848	4.2271	4.2271
C2	1.5315		5.3462	4.1825	2.5501	1.5351	6.3108	2.1828	2.1817	2.1817	1.0983	1.0983	5.4206	5.4206	2.1646	2.1646	2.8012	2.8012
C3	6.7039	5.3462		1.8270	2.8001	4.2015	1.0921	7.5264	6.9388	6.9388	5.4286	5.4286	1.0936	1.0936	4.4989	4.4989	2.9341	2.9341
S4	5.3258	4.1825	1.8270		1.8369	2.7742	2.3871	6.2744	5.4575	5.4575	4.4818	4.4818	2.4461	2.4461	2.9326	2.9326	2.4234	2.4234
C5	3.9198	2.5501	2.8001	1.8369		1.5304	3.7656	4.7273	4.2454	4.2454	2.7737	2.7737	2.9932	2.9932	2.1585	2.1585	1.0963	1.0963
C6	2.5555	1.5351	4.2015	2.7742	1.5304		5.0556	3.5085	2.8228	2.8228	2.1629	2.1629	4.4362	4.4362	1.0976	1.0976	2.1707	2.1707
H7	7.6007	6.3108	1.0921	2.3871	3.7656	5.0556		8.4764	7.7716	7.7716	6.4336	6.4336	1.7767	1.7767	5.2405	5.2405	3.9449	3.9449
H8	1.0947	2.1828	7.5264	6.2744	4.7273	3.5085	8.4764		1.7686	1.7686	2.5034	2.5034	7.5793	7.5793	3.7904	3.7904	4.9079	4.9079
H9	1.0957	2.1817	6.9388	5.4575	4.2454	2.8228	7.7716	1.7686		1.7676	2.5281	3.0812	7.0051	7.2271	3.1460	2.6058	4.7885	4.4494
H10	1.0957	2.1817	6.9388	5.4575	4.2454	2.8228	7.7716	1.7686	1.7676		3.0812	2.5281	7.2271	7.0051	2.6058	3.1460	4.4494	4.7885
H11	2.1622	1.0983	5.4286	4.4818	2.7737	2.1629	6.4336	2.5034	2.5281	3.0812		1.7554	5.2796	5.5689	3.0688	2.5163	3.1210	2.5748
H12	2.1622	1.0983	5.4286	4.4818	2.7737	2.1629	6.4336	2.5034	3.0812	2.5281	1.7554		5.5689	5.2796	2.5163	3.0688	2.5748	3.1210
H13	6.8295	5.4206	1.0936	2.4461	2.9932	4.4362	1.7767	7.5793	7.0051	7.2271	5.2796	5.5689		1.7878	4.9662	4.6390	3.2415	2.7090
H14	6.8295	5.4206	1.0936	2.4461	2.9932	4.4362	1.7767	7.5793	7.2271	7.0051	5.5689	5.2796	1.7878		4.6390	4.9662	2.7090	3.2415
H15	2.7848	2.1646	4.4989	2.9326	2.1585	1.0976	5.2405	3.7904	3.1460	2.6058	3.0688	2.5163	4.9662	4.6390		1.7580	2.5137	3.0716
H16	2.7848	2.1646	4.4989	2.9326	2.1585	1.0976	5.2405	3.7904	2.6058	3.1460	2.5163	3.0688	4.6390	4.9662	1.7580		3.0716	2.5137
H17	4.2271	2.8012	2.9341	2.4234	1.0963	2.1707	3.9449	4.9079	4.7885	4.4494	3.1210	2.5748	3.2415	2.7090	2.5137	3.0716		1.7724
H18	4.2271	2.8012	2.9341	2.4234	1.0963	2.1707	3.9449	4.9079	4.4494	4.7885	2.5748	3.1210	2.7090	3.2415	3.0716	2.5137	1.7724

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	112.883	C1	C2	H11	109.505
C1	C2	H12	109.505	C2	C1	H8	111.352
C2	C1	H9	111.197	C2	C1	H10	111.197
C2	C6	C5	112.581	C2	C6	H15	109.485
C2	C6	H16	109.485	C3	S4	C5	99.678
S4	C3	H7	107.016	S4	C3	H13	111.272
S4	C3	H14	111.272	S4	C5	C6	110.617
S4	C5	H17	108.781	S4	C5	H18	108.781
C5	C6	H15	109.337	C5	C6	H16	109.337
C6	C2	H11	109.311	C6	C2	H12	109.311
C6	C5	H17	110.365	C6	C5	H18	110.365
H7	C3	H13	108.763	H7	C3	H14	108.763
H8	C1	H9	107.693	H8	C1	H10	107.693
H9	C1	H10	107.523	H11	C2	H12	106.098
H13	C3	H14	109.657	H15	C6	H16	106.428
H17	C5	H18	107.861

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.317
2	C	-0.177
3	C	-0.460
4	S	0.079
5	C	-0.321
6	C	-0.179
7	H	0.141
8	H	0.102
9	H	0.105
10	H	0.105
11	H	0.095
12	H	0.095
13	H	0.135
14	H	0.135
15	H	0.110
16	H	0.110
17	H	0.122
18	H	0.122

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

	x	y	z	Total
	-1.173	1.244	0.000	1.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.624	3.294	0.000
y	3.294	-44.094	0.000
z	0.000	0.000	-47.900

Traceless
	x	y	z
x	-1.627	3.294	0.000
y	3.294	3.668	0.000
z	0.000	0.000	-2.041

Polar
3z²-r²	-4.081
x²-y²	-3.530
xy	3.294
xz	0.000
yz	0.000

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

	x	y	z
x	12.681	2.037	0.000
y	2.037	11.009	0.000
z	0.000	0.000	8.588

<r²> (average value of r²) Å²

<r²>	374.769
(<r²>)^1/2	19.359

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)-)