CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-595.485902
Energy at 298.15K	-595.498364
Nuclear repulsion energy	297.444751

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3027	19.82
2	A'	3065	3023	29.16
3	A'	2991	2950	24.52
4	A'	2985	2944	37.31
5	A'	2980	2939	19.37
6	A'	2976	2936	26.56
7	A'	2964	2923	22.94
8	A'	1472	1452	3.52
9	A'	1470	1450	2.42
10	A'	1457	1437	0.74
11	A'	1452	1432	1.35
12	A'	1443	1423	9.46
13	A'	1375	1356	1.44
14	A'	1371	1352	3.00
15	A'	1333	1315	1.14
16	A'	1264	1247	19.21
17	A'	1213	1196	36.63
18	A'	1094	1079	3.00
19	A'	1044	1030	4.84
20	A'	1036	1022	0.76
21	A'	977	964	6.18
22	A'	892	880	3.18
23	A'	748	737	1.70
24	A'	674	665	0.72
25	A'	372	366	0.40
26	A'	293	289	0.70
27	A'	263	260	0.91
28	A'	101	100	0.32
29	A"	3077	3035	21.93
30	A"	3059	3017	46.72
31	A"	3031	2989	6.41
32	A"	3024	2982	17.66
33	A"	3008	2967	5.46
34	A"	1465	1445	7.03
35	A"	1456	1436	7.77
36	A"	1285	1267	0.17
37	A"	1229	1212	0.04
38	A"	1204	1188	0.00
39	A"	1038	1024	1.36
40	A"	1010	996	0.25
41	A"	848	836	0.08
42	A"	772	762	6.39
43	A"	733	723	4.16
44	A"	244	241	0.07
45	A"	239	236	0.04
46	A"	114	113	0.93
47	A"	62	61	0.39
48	A"	40	39	0.30

Unscaled Zero Point Vibrational Energy (zpe) 34656.5 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 34181.7 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 PBEPBE/6-31G**

A	B	C
0.37850	0.03361	0.03180

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.391	2.284	0.000
H2	3.493	2.264	0.000
H3	2.060	2.840	0.891
H4	2.060	2.840	-0.891
C5	1.837	0.859	0.000
H6	2.183	0.308	-0.892
H7	2.183	0.308	0.892
S8	0.000	0.897	0.000
C9	-0.341	-0.908	0.000
H10	0.126	-1.362	-0.893
H11	0.126	-1.362	0.893
C12	-1.851	-1.171	0.000
H13	-2.304	-0.688	0.885
H14	-2.304	-0.688	-0.885
C15	-2.176	-2.669	0.000
H16	-1.760	-3.170	-0.890
H17	-1.760	-3.170	0.890
H18	-3.265	-2.839	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		1.1022	1.1016	1.1016	1.5287	2.1780	2.1780	2.7646	4.2020	4.3839	4.3839	5.4711	5.6266	5.6266	6.7375	6.9117	6.9117	7.6313
H2	1.1022		1.7831	1.7831	2.1717	2.5179	2.5179	3.7514	4.9767	5.0281	5.0281	6.3530	6.5653	6.5653	7.5153	7.6104	7.6104	8.4684
H3	1.1016	1.7831		1.7828	2.1840	3.0999	2.5352	2.9697	4.5404	4.9581	4.6259	5.6731	5.6122	5.8865	7.0070	7.3414	7.1219	7.8364
H4	1.1016	1.7831	1.7828		2.1840	2.5352	3.0999	2.9697	4.5404	4.6259	4.9581	5.6731	5.8865	5.6122	7.0070	7.1219	7.3414	7.8364
C5	1.5287	2.1717	2.1840	2.1840		1.1042	1.1042	1.8377	2.8054	2.9423	2.9423	4.2102	4.5083	4.5083	5.3438	5.4742	5.4742	6.3014
H6	2.1780	2.5179	3.0999	2.5352	1.1042		1.7849	2.4303	2.9405	2.6491	3.1946	4.3881	4.9273	4.5957	5.3535	5.2575	5.5515	6.3542
H7	2.1780	2.5179	2.5352	3.0999	1.1042	1.7849		2.4303	2.9405	3.1946	2.6491	4.3881	4.5957	4.9273	5.3535	5.5515	5.2575	6.3542
S8	2.7646	3.7514	2.9697	2.9697	1.8377	2.4303	2.4303		1.8367	2.4316	2.4316	2.7749	2.9327	2.9327	4.1773	4.5197	4.5197	4.9612
C9	4.2020	4.9767	4.5404	4.5404	2.8054	2.9405	2.9405	1.8367		1.1052	1.1052	1.5325	2.1638	2.1638	2.5431	2.8145	2.8145	3.5035
H10	4.3839	5.0281	4.9581	4.6259	2.9423	2.6491	3.1946	2.4316	1.1052		1.7858	2.1780	3.0851	2.5216	2.7941	2.6129	3.1634	3.8050
H11	4.3839	5.0281	4.6259	4.9581	2.9423	3.1946	2.6491	2.4316	1.1052	1.7858		2.1780	2.5216	3.0851	2.7941	3.1634	2.6129	3.8050
C12	5.4711	6.3530	5.6731	5.6731	4.2102	4.3881	4.3881	2.7749	1.5325	2.1780	2.1780		1.1046	1.1046	1.5333	2.1907	2.1907	2.1867
H13	5.6266	6.5653	5.6122	5.8865	4.5083	4.9273	4.5957	2.9327	2.1638	3.0851	2.5216	1.1046		1.7691	2.1734	3.0996	2.5412	2.5165
H14	5.6266	6.5653	5.8865	5.6122	4.5083	4.5957	4.9273	2.9327	2.1638	2.5216	3.0851	1.1046	1.7691		2.1734	2.5412	3.0996	2.5165
C15	6.7375	7.5153	7.0070	7.0070	5.3438	5.3535	5.3535	4.1773	2.5431	2.7941	2.7941	1.5333	2.1734	2.1734		1.1032	1.1032	1.1019
H16	6.9117	7.6104	7.3414	7.1219	5.4742	5.2575	5.5515	4.5197	2.8145	2.6129	3.1634	2.1907	3.0996	2.5412	1.1032		1.7805	1.7798
H17	6.9117	7.6104	7.1219	7.3414	5.4742	5.5515	5.2575	4.5197	2.8145	3.1634	2.6129	2.1907	2.5412	3.0996	1.1032	1.7805		1.7798
H18	7.6313	8.4684	7.8364	7.8364	6.3014	6.3542	6.3542	4.9612	3.5035	3.8050	3.8050	2.1867	2.5165	2.5165	1.1019	1.7798	1.7798

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	110.592	C1	C5	H7	110.592
C1	C5	S8	110.076	H2	C1	H3	108.016
H2	C1	H4	108.016	H2	C1	C5	110.213
H3	C1	H4	108.025	H3	C1	C5	111.223
H4	C1	C5	111.223	C5	S8	C9	99.544
H6	C5	H7	107.853	H6	C5	S8	108.833
H7	C5	S8	108.833	S8	C9	H10	108.941
S8	C9	H11	108.941	S8	C9	C12	110.574
C9	C12	H13	109.196	C9	C12	H14	109.196
C9	C12	C15	112.095	H10	C9	H11	107.778
H10	C9	C12	110.272	H11	C9	C12	110.272
C12	C15	H16	111.340	C12	C15	H17	111.340
C12	C15	H18	111.103	H13	C12	H14	106.407
H13	C12	C15	109.890	H14	C12	C15	109.890
H16	C15	H17	107.606	H16	C15	H18	107.633
H17	C15	H18	107.633

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.379
2	H	0.127
3	H	0.141
4	H	0.141
5	C	-0.363
6	H	0.144
7	H	0.144
8	S	0.088
9	C	-0.360
10	H	0.139
11	H	0.139
12	C	-0.226
13	H	0.133
14	H	0.133
15	C	-0.371
16	H	0.122
17	H	0.122
18	H	0.126

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

	x	y	z	Total
	0.966	-1.317	0.000	1.633
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.238	2.625	0.000
y	2.625	-46.780	0.000
z	0.000	0.000	-47.699

Traceless
	x	y	z
x	4.001	2.625	0.000
y	2.625	-1.312	0.000
z	0.000	0.000	-2.689

Polar
3z²-r²	-5.378
x²-y²	3.542
xy	2.625
xz	0.000
yz	0.000

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

	x	y	z
x	12.537	2.542	0.000
y	2.542	12.133	0.000
z	0.000	0.000	8.771

<r²> (average value of r²) Å²

<r²>	357.330
(<r²>)^1/2	18.903

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G**

States and conformations

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