CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVTZ

	hartrees
Energy at 0K	-593.946425
Energy at 298.15K	-593.959523
Nuclear repulsion energy	296.450050

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 HF/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3260	2967	13.92
2	A'	3212	2923	62.37
3	A'	3171	2886	52.08
4	A'	3170	2885	49.20
5	A'	3157	2873	34.89
6	A'	3151	2868	16.05
7	A'	3142	2860	24.62
8	A'	1630	1483	4.97
9	A'	1617	1472	0.66
10	A'	1610	1465	1.34
11	A'	1607	1463	0.53
12	A'	1602	1458	9.68
13	A'	1540	1401	2.07
14	A'	1530	1392	2.59
15	A'	1482	1348	6.77
16	A'	1458	1327	5.48
17	A'	1364	1241	20.71
18	A'	1211	1102	1.31
19	A'	1128	1026	1.15
20	A'	1093	995	1.47
21	A'	1056	961	1.97
22	A'	962	875	0.35
23	A'	826	752	4.02
24	A'	773	703	2.24
25	A'	451	410	0.43
26	A'	336	306	0.62
27	A'	254	231	0.00
28	A'	125	114	0.90
29	A"	3244	2953	18.06
30	A"	3220	2930	121.01
31	A"	3208	2920	20.68
32	A"	3185	2899	3.10
33	A"	3160	2876	4.53
34	A"	1615	1469	6.08
35	A"	1589	1446	7.01
36	A"	1440	1311	0.24
37	A"	1414	1287	0.35
38	A"	1335	1215	0.05
39	A"	1167	1062	0.33
40	A"	1053	959	1.55
41	A"	996	906	0.37
42	A"	851	775	0.01
43	A"	788	717	2.52
44	A"	263	239	0.04
45	A"	190	173	0.59
46	A"	138	125	0.03
47	A"	97	89	0.76
48	A"	60	54	0.91

Unscaled Zero Point Vibrational Energy (zpe) 37464.3 cm^-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 34096.2 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 HF/cc-pVTZ

A	B	C
0.37656	0.03160	0.02995

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

Geometric Data calculated at HF/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.878	-2.074	0.000
C2	-2.197	-0.710	0.000
C3	2.302	2.121	0.000
S4	1.806	0.383	0.000
C5	0.000	0.559	0.000
C6	-0.674	-0.808	0.000
H7	3.383	2.146	0.000
H8	-3.957	-1.973	0.000
H9	-2.599	-2.650	0.876
H10	-2.599	-2.650	-0.876
H11	-2.522	-0.145	0.870
H12	-2.522	-0.145	-0.870
H13	1.941	2.627	0.884
H14	1.941	2.627	-0.884
H15	-0.347	-1.369	-0.870
H16	-0.347	-1.369	0.870
H17	-0.295	1.123	-0.877
H18	-0.295	1.123	0.877

Atom - Atom Distances (Å)

	C1	C2	C3	S4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5251	6.6661	5.2900	3.9009	2.5422	7.5502	1.0838	1.0847	1.0847	2.1459	2.1459	6.7906	6.7906	2.7682	2.7682	4.2030	4.2030
C2	1.5251		5.3160	4.1501	2.5372	1.5271	6.2681	2.1665	2.1668	2.1668	1.0864	1.0864	5.3892	5.3892	2.1487	2.1487	2.7834	2.7834
C3	6.6661	5.3160		1.8069	2.7822	4.1757	1.0806	7.4795	6.8962	6.8962	5.4003	5.4003	1.0813	1.0813	4.4669	4.4669	2.9169	2.9169
S4	5.2900	4.1501	1.8069		1.8147	2.7513	2.3644	6.2266	5.4203	5.4203	4.4461	4.4461	2.4157	2.4157	2.9092	2.9092	2.3935	2.3935
C5	3.9009	2.5372	2.7822	1.8147		1.5241	3.7363	4.6979	4.2216	4.2216	2.7589	2.7589	2.9713	2.9713	2.1432	2.1432	1.0833	1.0833
C6	2.5422	1.5271	4.1757	2.7513	1.5241		5.0178	3.4842	2.8051	2.8051	2.1476	2.1476	4.4071	4.4071	1.0855	1.0855	2.1545	2.1545
H7	7.5502	6.2681	1.0806	2.3644	3.7363	5.0178		8.4165	7.7170	7.7170	6.3927	6.3927	1.7586	1.7586	5.1978	5.1978	3.9162	3.9162
H8	1.0838	2.1665	7.4795	6.2266	4.6979	3.4842	8.4165		1.7520	1.7520	2.4816	2.4816	7.5323	7.5323	3.7627	3.7627	4.8753	4.8753
H9	1.0847	2.1668	6.8962	5.4203	4.2216	2.8051	7.7170	1.7520		1.7518	2.5063	3.0543	6.9619	7.1810	3.1250	2.5916	4.7560	4.4214
H10	1.0847	2.1668	6.8962	5.4203	4.2216	2.8051	7.7170	1.7520	1.7518		3.0543	2.5063	7.1810	6.9619	2.5916	3.1250	4.4214	4.7560
H11	2.1459	1.0864	5.4003	4.4461	2.7589	2.1476	6.3927	2.4816	2.5063	3.0543		1.7395	5.2539	5.5389	3.0423	2.4955	3.1013	2.5629
H12	2.1459	1.0864	5.4003	4.4461	2.7589	2.1476	6.3927	2.4816	3.0543	2.5063	1.7395		5.5389	5.2539	2.4955	3.0423	2.5629	3.1013
H13	6.7906	5.3892	1.0813	2.4157	2.9713	4.4071	1.7586	7.5323	6.9619	7.1810	5.2539	5.5389		1.7686	4.9277	4.6047	3.2190	2.6947
H14	6.7906	5.3892	1.0813	2.4157	2.9713	4.4071	1.7586	7.5323	7.1810	6.9619	5.5389	5.2539	1.7686		4.6047	4.9277	2.6947	3.2190
H15	2.7682	2.1487	4.4669	2.9092	2.1432	1.0855	5.1978	3.7627	3.1250	2.5916	3.0423	2.4955	4.9277	4.6047		1.7408	2.4922	3.0435
H16	2.7682	2.1487	4.4669	2.9092	2.1432	1.0855	5.1978	3.7627	2.5916	3.1250	2.4955	3.0423	4.6047	4.9277	1.7408		3.0435	2.4922
H17	4.2030	2.7834	2.9169	2.3935	1.0833	2.1545	3.9162	4.8753	4.7560	4.4214	3.1013	2.5629	3.2190	2.6947	2.4922	3.0435		1.7531
H18	4.2030	2.7834	2.9169	2.3935	1.0833	2.1545	3.9162	4.8753	4.4214	4.7560	2.5629	3.1013	2.6947	3.2190	3.0435	2.4922	1.7531

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	112.801	C1	C2	H11	109.367
C1	C2	H12	109.367	C2	C1	H8	111.158
C2	C1	H9	111.125	C2	C1	H10	111.125
C2	C6	C5	112.519	C2	C6	H15	109.494
C2	C6	H16	109.494	C3	S4	C5	100.392
S4	C3	H7	107.249	S4	C3	H13	111.021
S4	C3	H14	111.021	S4	C5	C6	110.684
S4	C5	H17	108.726	S4	C5	H18	108.726
C5	C6	H15	109.272	C5	C6	H16	109.272
C6	C2	H11	109.364	C6	C2	H12	109.364
C6	C5	H17	110.302	C6	C5	H18	110.302
H7	C3	H13	108.871	H7	C3	H14	108.871
H8	C1	H9	107.784	H8	C1	H10	107.784
H9	C1	H10	107.700	H11	C2	H12	106.372
H13	C3	H14	109.730	H15	C6	H16	106.615
H17	C5	H18	108.032

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.299	-0.045	0.171	-0.178
2	C	-0.172	0.280	0.170	0.149
3	C	-0.272	-0.147	0.038	-0.173
4	S	-0.135	-0.361	-0.022	-0.259
5	C	-0.138	0.114	0.031	-0.255
6	C	-0.190	-0.031	0.166	0.030
7	H	0.116	0.157	-0.006	0.131
8	H	0.104	-0.010	-0.058	0.047
9	H	0.092	-0.003	-0.061	0.031
10	H	0.092	-0.003	-0.061	0.031
11	H	0.092	-0.092	-0.075	-0.034
12	H	0.092	-0.092	-0.075	-0.034
13	H	0.102	0.052	-0.021	0.079
14	H	0.102	0.052	-0.021	0.079
15	H	0.106	0.017	-0.058	0.041
16	H	0.106	0.017	-0.058	0.041
17	H	0.101	0.046	-0.039	0.136
18	H	0.101	0.046	-0.039	0.136

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

	x	y	z	Total
	-1.197	1.287	0.000	1.758
CHELPG
AIM	-0.366	0.720	0.000	0.807
ESP	-1.116	1.321	0.000	1.730

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.603	3.152	0.000
y	3.152	-45.220	0.000
z	0.000	0.000	-48.295

Traceless
	x	y	z
x	-1.846	3.152	0.000
y	3.152	3.229	0.000
z	0.000	0.000	-1.383

Polar
3z²-r²	-2.766
x²-y²	-3.383
xy	3.152
xz	0.000
yz	0.000

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

	x	y	z
x	13.358	2.055	0.000
y	2.055	11.957	0.000
z	0.000	0.000	9.094

<r²> (average value of r²) Å²

<r²>	370.569
(<r²>)^1/2	19.250

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

using model chemistry: HF/cc-pVTZ

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: HF/cc-pVTZ

States and conformations

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