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	-595.788488
Energy at 298.15K	-595.800948
HF Energy	-595.788488
Nuclear repulsion energy	291.275987

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'	3069	3044	10.74
2	A'	3030	3006	44.15
3	A'	2974	2949	32.01
4	A'	2966	2942	62.81
5	A'	2961	2937	52.83
6	A'	2953	2929	0.56
7	A'	2943	2919	10.81
8	A'	1506	1494	1.80
9	A'	1493	1481	0.86
10	A'	1481	1469	0.60
11	A'	1479	1467	1.68
12	A'	1474	1462	12.37
13	A'	1404	1393	0.81
14	A'	1368	1357	3.23
15	A'	1348	1337	11.46
16	A'	1315	1304	4.34
17	A'	1230	1220	31.66
18	A'	1098	1089	2.13
19	A'	1026	1018	1.34
20	A'	997	988	2.70
21	A'	958	950	4.87
22	A'	879	872	0.50
23	A'	713	707	3.19
24	A'	673	667	1.90
25	A'	408	405	0.59
26	A'	300	297	0.71
27	A'	226	225	0.00
28	A'	113	112	0.92
29	A"	3044	3020	16.33
30	A"	3026	3002	77.36
31	A"	3009	2985	43.04
32	A"	2986	2962	2.30
33	A"	2966	2942	5.44
34	A"	1493	1481	5.17
35	A"	1463	1451	6.78
36	A"	1311	1301	0.21
37	A"	1285	1275	0.28
38	A"	1210	1201	0.16
39	A"	1058	1049	0.65
40	A"	961	953	4.95
41	A"	912	904	0.73
42	A"	785	779	0.02
43	A"	733	727	4.04
44	A"	246	244	0.02
45	A"	174	173	0.51
46	A"	126	125	0.01
47	A"	91	90	0.75
48	A"	54	54	0.70

Unscaled Zero Point Vibrational Energy (zpe) 34656.6 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 34375.9 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
0.35923	0.03062	0.02899

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	-2.930	-2.097	0.000
C2	-2.234	-0.718	0.000
C3	2.341	2.152	0.000
S4	1.841	0.383	0.000
C5	0.000	0.564	0.000
C6	-0.689	-0.819	0.000
H7	3.440	2.178	0.000
H8	-4.028	-1.992	0.000
H9	-2.650	-2.686	0.890
H10	-2.650	-2.686	-0.890
H11	-2.562	-0.140	0.884
H12	-2.562	-0.140	-0.884
H13	1.979	2.676	0.899
H14	1.979	2.676	-0.899
H15	-0.357	-1.391	-0.885
H16	-0.357	-1.391	0.885
H17	-0.306	1.140	-0.891
H18	-0.306	1.140	0.891

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5450	6.7697	5.3762	3.9578	2.5802	7.6719	1.1027	1.1035	1.1035	2.1782	2.1782	6.9053	6.9053	2.8105	2.8105	4.2610	4.2610
C2	1.5450		5.3998	4.2200	2.5752	1.5483	6.3703	2.2008	2.1999	2.1999	1.1058	1.1058	5.4835	5.4835	2.1810	2.1810	2.8215	2.8215
C3	6.7697	5.3998		1.8385	2.8284	4.2425	1.1000	7.5980	7.0072	7.0072	5.4839	5.4839	1.1021	1.1021	4.5403	4.5403	2.9702	2.9702
S4	5.3762	4.2200	1.8385		1.8494	2.7998	2.4051	6.3305	5.5111	5.5111	4.5209	4.5209	2.4675	2.4675	2.9598	2.9598	2.4443	2.4443
C5	3.9578	2.5752	2.8284	1.8494		1.5446	3.8003	4.7704	4.2868	4.2868	2.8005	2.8005	3.0306	3.0306	2.1756	2.1756	1.1043	1.1043
C6	2.5802	1.5483	4.2425	2.7998	1.5446		5.1019	3.5394	2.8506	2.8506	2.1799	2.1799	4.4873	4.4873	1.1049	1.1049	2.1854	2.1854
H7	7.6719	6.3703	1.1000	2.4051	3.8003	5.1019		8.5537	7.8451	7.8451	6.4953	6.4953	1.7869	1.7869	5.2866	5.2866	3.9883	3.9883
H8	1.1027	2.2008	7.5980	6.3305	4.7704	3.5394	8.5537		1.7808	1.7808	2.5217	2.5217	7.6602	7.6602	3.8230	3.8230	4.9454	4.9454
H9	1.1035	2.1999	7.0072	5.5111	4.2868	2.8506	7.8451	1.7808		1.7801	2.5471	3.1040	7.0835	7.3060	3.1754	2.6329	4.8274	4.4868
H10	1.1035	2.1999	7.0072	5.5111	4.2868	2.8506	7.8451	1.7808	1.7801		3.1040	2.5471	7.3060	7.0835	2.6329	3.1754	4.4868	4.8274
H11	2.1782	1.1058	5.4839	4.5209	2.8005	2.1799	6.4953	2.5217	2.5471	3.1040		1.7680	5.3435	5.6331	3.0911	2.5347	3.1436	2.5943
H12	2.1782	1.1058	5.4839	4.5209	2.8005	2.1799	6.4953	2.5217	3.1040	2.5471	1.7680		5.6331	5.3435	2.5347	3.0911	2.5943	3.1436
H13	6.9053	5.4835	1.1021	2.4675	3.0306	4.4873	1.7869	7.6602	7.0835	7.3060	5.3435	5.6331		1.7981	5.0183	4.6904	3.2840	2.7530
H14	6.9053	5.4835	1.1021	2.4675	3.0306	4.4873	1.7869	7.6602	7.3060	7.0835	5.6331	5.3435	1.7981		4.6904	5.0183	2.7530	3.2840
H15	2.8105	2.1810	4.5403	2.9598	2.1756	1.1049	5.2866	3.8230	3.1754	2.6329	3.0911	2.5347	5.0183	4.6904		1.7703	2.5313	3.0925
H16	2.8105	2.1810	4.5403	2.9598	2.1756	1.1049	5.2866	3.8230	2.6329	3.1754	2.5347	3.0911	4.6904	5.0183	1.7703		3.0925	2.5313
H17	4.2610	2.8215	2.9702	2.4443	1.1043	2.1854	3.9883	4.9454	4.8274	4.4868	3.1436	2.5943	3.2840	2.7530	2.5313	3.0925		1.7826
H18	4.2610	2.8215	2.9702	2.4443	1.1043	2.1854	3.9883	4.9454	4.4868	4.8274	2.5943	3.1436	2.7530	3.2840	3.0925	2.5313	1.7826

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	113.047	C1	C2	H11	109.396
C1	C2	H12	109.396	C2	C1	H8	111.353
C2	C1	H9	111.239	C2	C1	H10	111.239
C2	C6	C5	112.735	C2	C6	H15	109.438
C2	C6	H16	109.438	C3	S4	C5	100.157
S4	C3	H7	107.175	S4	C3	H13	111.631
S4	C3	H14	111.631	S4	C5	C6	110.844
S4	C5	H17	109.071	S4	C5	H18	109.071
C5	C6	H15	109.280	C5	C6	H16	109.280
C6	C2	H11	109.305	C6	C2	H12	109.305
C6	C5	H17	110.077	C6	C5	H18	110.077
H7	C3	H13	108.478	H7	C3	H14	108.478
H8	C1	H9	107.646	H8	C1	H10	107.646
H9	C1	H10	107.529	H11	C2	H12	106.160
H13	C3	H14	109.329	H15	C6	H16	106.476
H17	C5	H18	107.632

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	-0.403
2	C	-0.214
3	C	-0.536
4	S	0.065
5	C	-0.360
6	C	-0.223
7	H	0.168
8	H	0.129
9	H	0.131
10	H	0.131
11	H	0.117
12	H	0.117
13	H	0.161
14	H	0.161
15	H	0.133
16	H	0.133
17	H	0.145
18	H	0.145

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

	x	y	z	Total
	-1.167	1.226	0.000	1.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.688	3.264	0.000
y	3.264	-44.289	0.000
z	0.000	0.000	-48.042

Traceless
	x	y	z
x	-1.523	3.264	0.000
y	3.264	3.577	0.000
z	0.000	0.000	-2.054

Polar
3z²-r²	-4.108
x²-y²	-3.400
xy	3.264
xz	0.000
yz	0.000

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

	x	y	z
x	13.095	2.172	0.000
y	2.172	11.195	0.000
z	0.000	0.000	8.642

<r²> (average value of r²) Å²

<r²>	381.411
(<r²>)^1/2	19.530

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)-)