CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-595.829347
Energy at 298.15K
HF Energy	-595.829347
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3027	34.86
2	A'	3070	3010	30.50
3	A'	3060	3000	72.20
4	A'	3004	2945	32.50
5	A'	2998	2939	20.25
6	A'	2998	2939	28.25
7	A'	2991	2933	33.60
8	A'	1512	1482	2.85
9	A'	1506	1477	3.88
10	A'	1504	1475	11.10
11	A'	1489	1460	2.71
12	A'	1417	1389	1.93
13	A'	1409	1382	1.26
14	A'	1290	1264	28.97
15	A'	1284	1258	18.83
16	A'	1173	1150	8.28
17	A'	1090	1069	23.30
18	A'	1043	1023	0.43
19	A'	982	963	4.10
20	A'	879	862	1.58
21	A'	668	655	0.94
22	A'	594	582	2.70
23	A'	462	453	1.80
24	A'	368	361	0.12
25	A'	287	282	1.04
26	A'	256	251	0.16
27	A'	163	160	0.32
28	A"	3086	3025	8.05
29	A"	3083	3022	50.21
30	A"	3054	2995	4.14
31	A"	3048	2988	6.30
32	A"	2986	2928	22.10
33	A"	1498	1469	0.22
34	A"	1494	1465	7.60
35	A"	1485	1456	0.42
36	A"	1397	1370	5.05
37	A"	1324	1298	1.67
38	A"	1262	1238	0.17
39	A"	1115	1093	1.48
40	A"	1041	1021	0.17
41	A"	946	927	0.48
42	A"	927	909	1.03
43	A"	792	777	4.31
44	A"	320	314	1.61
45	A"	247	242	0.04
46	A"	235	230	0.01
47	A"	63	61	1.23
48	A"	19i	19i	0.89

Unscaled Zero Point Vibrational Energy (zpe) 34983.9 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 34298.3 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 B97D3/6-31G*

A	B	C
0.15440	0.05116	0.04998

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.689	0.909	0.000
C2	1.473	-0.022	0.000
C3	-1.401	-1.144	1.273
C4	-1.401	-1.144	-1.273
S5	-0.062	0.995	0.000
C6	-1.401	-0.289	0.000
H7	3.617	0.318	0.000
H8	-2.305	0.341	0.000
H9	-1.420	-0.517	2.174
H10	-1.420	-0.517	-2.174
H11	2.693	1.554	0.890
H12	2.693	1.554	-0.890
H13	1.487	-0.666	-0.890
H14	1.487	-0.666	0.890
H15	-2.284	-1.803	1.286
H16	-2.284	-1.803	-1.286
H17	-0.511	-1.788	1.319
H18	-0.511	-1.788	-1.319

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5319	4.7508	4.7508	2.7520	4.2623	1.1000	5.0262	4.8624	4.8624	1.0991	1.0991	2.1724	2.1724	5.8090	5.8090	4.3882	4.3882
C2	1.5319		3.3378	3.3378	1.8406	2.8863	2.1710	3.7950	3.6520	3.6520	2.1830	2.1830	1.0992	1.0992	4.3520	4.3520	2.9656	2.9656
C3	4.7508	3.3378		2.5469	2.8273	1.5342	5.3798	2.1554	1.0977	3.5040	4.9187	5.3597	3.6406	2.9528	1.1016	2.7863	1.0996	2.8157
C4	4.7508	3.3378	2.5469		2.8273	1.5342	5.3798	2.1554	3.5040	1.0977	5.3597	4.9187	2.9528	3.6406	2.7863	1.1016	2.8157	1.0996
S5	2.7520	1.8406	2.8273	2.8273		1.8556	3.7402	2.3367	2.9760	2.9760	2.9482	2.9482	2.4396	2.4396	3.7978	3.7978	3.1126	3.1126
C6	4.2623	2.8863	1.5342	1.5342	1.8556		5.0548	1.1016	2.1859	2.1859	4.5774	4.5774	3.0462	3.0462	2.1740	2.1740	2.1865	2.1865
H7	1.1000	2.1710	5.3798	5.3798	3.7402	5.0548		5.9219	5.5489	5.5489	1.7814	1.7814	2.5094	2.5094	6.4012	6.4012	4.8182	4.8182
H8	5.0262	3.7950	2.1554	2.1554	2.3367	1.1016	5.9219		2.4992	2.4992	5.2194	5.2194	4.0235	4.0235	2.5006	2.5006	3.0811	3.0811
H9	4.8624	3.6520	1.0977	3.5040	2.9760	2.1859	5.5489	2.4992		4.3478	4.7806	5.5309	4.2264	3.1813	1.7861	3.7911	1.7812	3.8267
H10	4.8624	3.6520	3.5040	1.0977	2.9760	2.1859	5.5489	2.4992	4.3478		5.5309	4.7806	3.1813	4.2264	3.7911	1.7861	3.8267	1.7812
H11	1.0991	2.1830	4.9187	5.3597	2.9482	4.5774	1.7814	5.2194	4.7806	5.5309		1.7795	3.0909	2.5269	6.0168	6.3858	4.6500	5.1300
H12	1.0991	2.1830	5.3597	4.9187	2.9482	4.5774	1.7814	5.2194	5.5309	4.7806	1.7795		2.5269	3.0909	6.3858	6.0168	5.1300	4.6500
H13	2.1724	1.0992	3.6406	2.9528	2.4396	3.0462	2.5094	4.0235	4.2264	3.1813	3.0909	2.5269		1.7807	4.5002	3.9589	3.1833	2.3314
H14	2.1724	1.0992	2.9528	3.6406	2.4396	3.0462	2.5094	4.0235	3.1813	4.2264	2.5269	3.0909	1.7807		3.9589	4.5002	2.3314	3.1833
H15	5.8090	4.3520	1.1016	2.7863	3.7978	2.1740	6.4012	2.5006	1.7861	3.7911	6.0168	6.3858	4.5002	3.9589		2.5718	1.7736	3.1513
H16	5.8090	4.3520	2.7863	1.1016	3.7978	2.1740	6.4012	2.5006	3.7911	1.7861	6.3858	6.0168	3.9589	4.5002	2.5718		3.1513	1.7736
H17	4.3882	2.9656	1.0996	2.8157	3.1126	2.1865	4.8182	3.0811	1.7812	3.8267	4.6500	5.1300	3.1833	2.3314	1.7736	3.1513		2.6382
H18	4.3882	2.9656	2.8157	1.0996	3.1126	2.1865	4.8182	3.0811	3.8267	1.7812	5.1300	4.6500	2.3314	3.1833	3.1513	1.7736	2.6382

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	109.304	C1	C2	H13	109.949
C1	C2	H14	109.949	C2	C1	H7	110.244
C2	C1	H11	111.089	C2	C1	H12	111.089
C2	S5	C6	103.749	C3	C6	C4	112.272
C3	C6	S5	113.138	C3	C6	H8	108.045
C4	C6	S5	113.138	C4	C6	H8	108.045
S5	C2	H13	109.786	S5	C2	H14	109.786
S5	C6	H8	101.383	C6	C3	H9	111.304
C6	C3	H15	110.187	C6	C3	H17	111.250
C6	C4	H10	111.304	C6	C4	H16	110.187
C6	C4	H18	111.250	H7	C1	H11	108.121
H7	C1	H12	108.121	H9	C3	H15	108.479
H9	C3	H17	108.247	H10	C4	H16	108.479
H10	C4	H18	108.247	H11	C1	H12	108.065
H13	C2	H14	108.052	H15	C3	H17	107.237
H16	C4	H18	107.237

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.465
2	C	-0.407
3	C	-0.449
4	C	-0.449
5	S	0.067
6	C	-0.243
7	H	0.155
8	H	0.172
9	H	0.167
10	H	0.167
11	H	0.168
12	H	0.168
13	H	0.172
14	H	0.172
15	H	0.150
16	H	0.150
17	H	0.152
18	H	0.152

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

	x	y	z	Total
	0.143	-1.705	0.000	1.711
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.467	0.507	0.000
y	0.507	-48.736	0.000
z	0.000	0.000	-47.642

Traceless
	x	y	z
x	5.722	0.507	0.000
y	0.507	-3.682	0.000
z	0.000	0.000	-2.040

Polar
3z²-r²	-4.081
x²-y²	6.269
xy	0.507
xz	0.000
yz	0.000

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

	x	y	z
x	12.769	1.319	0.000
y	1.319	10.277	0.000
z	0.000	0.000	9.309

<r²> (average value of r²) Å²

<r²>	268.282
(<r²>)^1/2	16.379

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)

using model chemistry: B97D3/6-31G*

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 (Propane, 2-(ethylthio)-)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)