CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-589.208943
Energy at 298.15K	-589.221371
Nuclear repulsion energy	296.101616

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3479	3105	2.34
2	A'	3476	3102	1.51
3	A'	3339	2979	4.51
4	A'	3311	2954	2.84
5	A'	3310	2954	3.15
6	A'	3297	2942	3.40
7	A'	3293	2939	8.45
8	A'	1699	1516	2.42
9	A'	1697	1514	1.16
10	A'	1687	1505	0.78
11	A'	1678	1497	3.76
12	A'	1670	1490	3.43
13	A'	1579	1409	0.34
14	A'	1576	1406	0.31
15	A'	1514	1351	0.63
16	A'	1445	1290	14.34
17	A'	1384	1235	38.98
18	A'	1205	1075	2.27
19	A'	1157	1032	2.62
20	A'	1133	1011	0.13
21	A'	1088	971	1.32
22	A'	989	882	2.12
23	A'	886	791	0.08
24	A'	805	718	0.83
25	A'	402	359	0.63
26	A'	319	285	0.54
27	A'	287	256	0.33
28	A'	119	106	0.07
29	A"	3481	3106	4.14
30	A"	3480	3106	2.71
31	A"	3443	3073	3.66
32	A"	3402	3036	1.77
33	A"	3398	3033	13.29
34	A"	1690	1508	3.68
35	A"	1685	1504	3.21
36	A"	1426	1272	0.00
37	A"	1379	1230	0.06
38	A"	1356	1210	0.21
39	A"	1163	1038	0.00
40	A"	1136	1014	1.00
41	A"	945	843	0.32
42	A"	852	760	4.21
43	A"	799	713	4.66
44	A"	234	209	0.00
45	A"	224	200	0.07
46	A"	113	101	0.27
47	A"	75	67	0.11
48	A"	45	40	0.07

Unscaled Zero Point Vibrational Energy (zpe) 39072.2 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 34868.1 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/STO-3G

A	B	C
0.36262	0.03351	0.03159

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.479	2.212	0.000
H2	3.577	2.129	0.000
H3	2.176	2.782	0.892
H4	2.176	2.782	-0.892
C5	1.831	0.798	0.000
H6	2.178	0.239	-0.889
H7	2.178	0.239	0.889
S8	0.000	0.929	0.000
C9	-0.348	-0.874	0.000
H10	0.101	-1.354	-0.889
H11	0.101	-1.354	0.889
C12	-1.887	-1.134	0.000
H13	-2.339	-0.660	0.889
H14	-2.339	-0.660	-0.889
C15	-2.223	-2.654	0.000
H16	-1.804	-3.144	-0.892
H17	-1.804	-3.144	0.892
H18	-3.313	-2.807	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		1.1012	1.1010	1.1010	1.5558	2.1854	2.1854	2.7911	4.1850	4.3780	4.3780	5.5003	5.6782	5.6782	6.7658	6.9160	6.9160	7.6635
H2	1.1012		1.7846	1.7846	2.1953	2.5140	2.5140	3.7726	4.9417	5.0007	5.0007	6.3636	6.5997	6.5997	7.5168	7.5866	7.5866	8.4749
H3	1.1010	1.7846		1.7844	2.2027	3.1050	2.5430	2.9938	4.5309	4.9587	4.6275	5.7125	5.6764	5.9493	7.0486	7.3582	7.1385	7.8836
H4	1.1010	1.7846	1.7844		2.2027	2.5430	3.1050	2.9938	4.5309	4.6275	4.9587	5.7125	5.9493	5.6764	7.0486	7.1385	7.3582	7.8836
C5	1.5558	2.1953	2.2027	2.2027		1.1061	1.1061	1.8359	2.7464	2.9011	2.9011	4.1898	4.5056	4.5056	5.3237	5.4360	5.4360	6.2810
H6	2.1854	2.5140	3.1050	2.5430	1.1061		1.7789	2.4516	2.8999	2.6178	3.1650	4.3815	4.9364	4.6049	5.3404	5.2252	5.5205	6.3413
H7	2.1854	2.5140	2.5430	3.1050	1.1061	1.7789		2.4516	2.8999	3.1650	2.6178	4.3815	4.6049	4.9364	5.3404	5.5205	5.2252	6.3413
S8	2.7911	3.7726	2.9938	2.9938	1.8359	2.4516	2.4516		1.8360	2.4525	2.4525	2.7955	2.9635	2.9635	4.2158	4.5434	4.5434	4.9929
C9	4.1850	4.9417	4.5309	4.5309	2.7464	2.8999	2.8999	1.8360		1.1061	1.1061	1.5607	2.1905	2.1905	2.5847	2.8410	2.8410	3.5391
H10	4.3780	5.0007	4.9587	4.6275	2.9011	2.6178	3.1650	2.4525	1.1061		1.7790	2.1887	3.0977	2.5363	2.8065	2.6139	3.1633	3.8147
H11	4.3780	5.0007	4.6275	4.9587	2.9011	3.1650	2.6178	2.4525	1.1061	1.7790		2.1887	2.5363	3.0977	2.8065	3.1633	2.6139	3.8147
C12	5.5003	6.3636	5.7125	5.7125	4.1898	4.3815	4.3815	2.7955	1.5607	2.1887	2.1887		1.1042	1.1042	1.5564	2.2012	2.2012	2.1982
H13	5.6782	6.5997	5.6764	5.9493	4.5056	4.9364	4.6049	2.9635	2.1905	3.0977	2.5363	1.1042		1.7781	2.1863	3.1036	2.5416	2.5200
H14	5.6782	6.5997	5.9493	5.6764	4.5056	4.6049	4.9364	2.9635	2.1905	2.5363	3.0977	1.1042	1.7781		2.1863	2.5416	3.1036	2.5200
C15	6.7658	7.5168	7.0486	7.0486	5.3237	5.3404	5.3404	4.2158	2.5847	2.8065	2.8065	1.5564	2.1863	2.1863		1.1008	1.1008	1.1009
H16	6.9160	7.5866	7.3582	7.1385	5.4360	5.2252	5.5205	4.5434	2.8410	2.6139	3.1633	2.2012	3.1036	2.5416	1.1008		1.7842	1.7847
H17	6.9160	7.5866	7.1385	7.3582	5.4360	5.5205	5.2252	4.5434	2.8410	3.1633	2.6139	2.2012	2.5416	3.1036	1.1008	1.7842		1.7847
H18	7.6635	8.4749	7.8836	7.8836	6.2810	6.3413	6.3413	4.9929	3.5391	3.8147	3.8147	2.1982	2.5200	2.5200	1.1009	1.7847	1.7847

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	109.202	C1	C5	H7	109.202
C1	C5	S8	110.487	H2	C1	H3	108.265
H2	C1	H4	108.265	H2	C1	C5	110.252
H3	C1	H4	108.265	H3	C1	C5	110.851
H4	C1	C5	110.851	C5	S8	C9	96.825
H6	C5	H7	107.054	H6	C5	S8	110.410
H7	C5	S8	110.410	S8	C9	H10	110.466
S8	C9	H11	110.466	S8	C9	C12	110.512
C9	C12	H13	109.378	C9	C12	H14	109.378
C9	C12	C15	112.035	H10	C9	H11	107.059
H10	C9	C12	109.129	H11	C9	C12	109.129
C12	C15	H16	110.700	C12	C15	H17	110.700
C12	C15	H18	110.457	H13	C12	H14	107.251
H13	C12	C15	109.340	H14	C12	C15	109.340
H16	C15	H17	108.271	H16	C15	H18	108.314
H17	C15	H18	108.314

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	H	0.075
3	H	0.075
4	H	0.075
5	C	-0.212
6	H	0.069
7	H	0.069
8	S	0.138
9	C	-0.214
10	H	0.067
11	H	0.067
12	C	-0.130
13	H	0.071
14	H	0.071
15	C	-0.218
16	H	0.072
17	H	0.072
18	H	0.074

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

	x	y	z	Total
	0.469	-0.653	0.000	0.804
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.897	0.853	0.000
y	0.853	-43.702	0.000
z	0.000	0.000	-43.440

Traceless
	x	y	z
x	1.674	0.853	0.000
y	0.853	-1.033	0.000
z	0.000	0.000	-0.640

Polar
3z²-r²	-1.281
x²-y²	1.804
xy	0.853
xz	0.000
yz	0.000

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

	x	y	z
x	6.438	1.362	0.000
y	1.362	5.967	0.000
z	0.000	0.000	3.992

<r²> (average value of r²) Å²

<r²>	357.529
(<r²>)^1/2	18.908

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

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

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