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	-595.789117
Energy at 298.15K	-595.801527
HF Energy	-595.789117
Nuclear repulsion energy	294.949673

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'	3036	3012	29.06
2	A'	3033	3008	41.13
3	A'	2976	2952	29.78
4	A'	2969	2945	59.42
5	A'	2965	2941	16.80
6	A'	2964	2940	29.94
7	A'	2954	2930	14.45
8	A'	1502	1490	2.07
9	A'	1499	1487	1.26
10	A'	1486	1474	0.46
11	A'	1481	1469	2.07
12	A'	1473	1461	9.87
13	A'	1402	1391	0.72
14	A'	1399	1387	0.87
15	A'	1351	1340	0.67
16	A'	1283	1273	22.66
17	A'	1234	1224	53.48
18	A'	1093	1084	2.58
19	A'	1042	1034	5.81
20	A'	1012	1004	0.14
21	A'	964	956	3.92
22	A'	881	874	1.95
23	A'	718	712	2.76
24	A'	643	638	1.85
25	A'	369	366	0.38
26	A'	285	282	0.70
27	A'	264	262	0.85
28	A'	101	100	0.33
29	A"	3049	3025	33.35
30	A"	3031	3006	71.50
31	A"	3007	2982	2.47
32	A"	3003	2978	25.30
33	A"	2986	2962	1.01
34	A"	1494	1482	5.50
35	A"	1485	1473	6.01
36	A"	1302	1291	0.14
37	A"	1245	1235	0.03
38	A"	1222	1212	0.01
39	A"	1048	1039	1.40
40	A"	1020	1012	0.08
41	A"	858	851	0.11
42	A"	781	774	5.06
43	A"	740	734	3.21
44	A"	243	241	0.03
45	A"	239	237	0.06
46	A"	113	112	0.87
47	A"	63	62	0.40
48	A"	38	38	0.26

Unscaled Zero Point Vibrational Energy (zpe) 34671.8 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 34390.9 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
0.37388	0.03292	0.03115

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	2.395	2.331	0.000
H2	3.498	2.318	0.000
H3	2.061	2.885	0.892
H4	2.061	2.885	-0.892
C5	1.850	0.889	0.000
H6	2.209	0.346	-0.891
H7	2.209	0.346	0.891
S8	0.000	0.897	0.000
C9	-0.341	-0.921	0.000
H10	0.125	-1.377	-0.891
H11	0.125	-1.377	0.891
C12	-1.861	-1.197	0.000
H13	-2.317	-0.719	0.885
H14	-2.317	-0.719	-0.885
C15	-2.184	-2.709	0.000
H16	-1.767	-3.209	-0.891
H17	-1.767	-3.209	0.891
H18	-3.273	-2.879	0.000

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	C12	H13	H14	C15	H16	H17	H18
C1		1.1026	1.1018	1.1018	1.5414	2.1831	2.1831	2.7918	4.2497	4.4377	4.4377	5.5282	5.6830	5.6830	6.8091	6.9862	6.9862	7.6991
H2	1.1026		1.7836	1.7836	2.1817	2.5185	2.5185	3.7758	5.0229	5.0817	5.0817	6.4090	6.6204	6.6204	7.5863	7.6854	7.6854	8.5360
H3	1.1018	1.7836		1.7834	2.1959	3.1053	2.5427	2.9990	4.5875	5.0086	4.6805	5.7302	5.6709	5.9426	7.0779	7.4137	7.1962	7.9038
H4	1.1018	1.7836	1.7834		2.1959	2.5427	3.1053	2.9990	4.5875	4.6805	5.0086	5.7302	5.9426	5.6709	7.0779	7.1962	7.4137	7.9038
C5	1.5414	2.1817	2.1959	2.1959		1.1036	1.1036	1.8495	2.8416	2.9837	2.9837	4.2568	4.5534	4.5534	5.4048	5.5379	5.5379	6.3595
H6	2.1831	2.5185	3.1053	2.5427	1.1036		1.7818	2.4450	2.9839	2.7042	3.2386	4.4434	4.9780	4.6506	5.4246	5.3341	5.6238	6.4231
H7	2.1831	2.5185	2.5427	3.1053	1.1036	1.7818		2.4450	2.9839	3.2386	2.7042	4.4434	4.6506	4.9780	5.4246	5.6238	5.3341	6.4231
S8	2.7918	3.7758	2.9990	2.9990	1.8495	2.4450	2.4450		1.8492	2.4451	2.4451	2.8012	2.9606	2.9606	4.2151	4.5577	4.5577	4.9972
C9	4.2497	5.0229	4.5875	4.5875	2.8416	2.9839	2.9839	1.8492		1.1043	1.1043	1.5449	2.1747	2.1747	2.5675	2.8395	2.8395	3.5260
H10	4.4377	5.0817	5.0086	4.6805	2.9837	2.7042	3.2386	2.4451	1.1043		1.7824	2.1844	3.0906	2.5295	2.8106	2.6339	3.1801	3.8210
H11	4.4377	5.0817	4.6805	5.0086	2.9837	3.2386	2.7042	2.4451	1.1043	1.7824		2.1844	2.5295	3.0906	2.8106	3.1801	2.6339	3.8210
C12	5.5282	6.4090	5.7302	5.7302	4.2568	4.4434	4.4434	2.8012	1.5449	2.1844	2.1844		1.1040	1.1040	1.5457	2.2024	2.2024	2.1965
H13	5.6830	6.6204	5.6709	5.9426	4.5534	4.9780	4.6506	2.9606	2.1747	3.0906	2.5295	1.1040		1.7693	2.1810	3.1068	2.5495	2.5222
H14	5.6830	6.6204	5.9426	5.6709	4.5534	4.6506	4.9780	2.9606	2.1747	2.5295	3.0906	1.1040	1.7693		2.1810	2.5495	3.1068	2.5222
C15	6.8091	7.5863	7.0779	7.0779	5.4048	5.4246	5.4246	4.2151	2.5675	2.8106	2.8106	1.5457	2.1810	2.1810		1.1034	1.1034	1.1025
H16	6.9862	7.6854	7.4137	7.1962	5.5379	5.3341	5.6238	4.5577	2.8395	2.6339	3.1801	2.2024	3.1068	2.5495	1.1034		1.7817	1.7803
H17	6.9862	7.6854	7.1962	7.4137	5.5379	5.6238	5.3341	4.5577	2.8395	3.1801	2.6339	2.2024	2.5495	3.1068	1.1034	1.7817		1.7803
H18	7.6991	8.5360	7.9038	7.9038	6.3595	6.4231	6.4231	4.9972	3.5260	3.8210	3.8210	2.1965	2.5222	2.5222	1.1025	1.7803	1.7803

picture of Ethyl propyl sulfide state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.155	C1	C5	H7	110.155
C1	C5	S8	110.507	H2	C1	H3	108.016
H2	C1	H4	108.016	H2	C1	C5	110.096
H3	C1	H4	108.060	H3	C1	C5	111.265
H4	C1	C5	111.265	C5	S8	C9	100.395
H6	C5	H7	107.661	H6	C5	S8	109.152
H7	C5	S8	109.152	S8	C9	H10	109.147
S8	C9	H11	109.147	S8	C9	C12	110.925
C9	C12	H13	109.234	C9	C12	H14	109.234
C9	C12	C15	112.349	H10	C9	H11	107.605
H10	C9	C12	109.973	H11	C9	C12	109.973
C12	C15	H16	111.382	C12	C15	H17	111.382
C12	C15	H18	110.971	H13	C12	H14	106.509
H13	C12	C15	109.671	H14	C12	C15	109.671
H16	C15	H17	107.676	H16	C15	H18	107.622
H17	C15	H18	107.622

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	-0.412
2	H	0.136
3	H	0.150
4	H	0.150
5	C	-0.351
6	H	0.149
7	H	0.149
8	S	0.057
9	C	-0.357
10	H	0.145
11	H	0.145
12	C	-0.223
13	H	0.136
14	H	0.136
15	C	-0.406
16	H	0.131
17	H	0.131
18	H	0.135

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

	x	y	z	Total
	0.958	-1.308	0.000	1.621
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.547	2.500	0.000
y	2.500	-47.160	0.000
z	0.000	0.000	-47.923

Traceless
	x	y	z
x	3.994	2.500	0.000
y	2.500	-1.426	0.000
z	0.000	0.000	-2.569

Polar
3z²-r²	-5.138
x²-y²	3.613
xy	2.500
xz	0.000
yz	0.000

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

	x	y	z
x	12.519	2.594	0.000
y	2.594	12.064	0.000
z	0.000	0.000	8.654

<r²> (average value of r²) Å²

<r²>	364.061
(<r²>)^1/2	19.080

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)

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 (Ethyl propyl sulfide)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (Ethyl propyl sulfide)