CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.565161
Energy at 298.15K	-45.577701
Nuclear repulsion energy	131.099344

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	2995	44.76
2	A'	3069	2991	63.82
3	A'	3011	2934	40.47
4	A'	3003	2927	62.01
5	A'	2998	2921	3.64
6	A'	2990	2914	48.47
7	A'	2979	2903	44.82
8	A'	1532	1493	7.60
9	A'	1526	1487	4.29
10	A'	1518	1479	1.79
11	A'	1505	1466	0.20
12	A'	1497	1458	7.60
13	A'	1437	1400	6.69
14	A'	1429	1392	5.93
15	A'	1379	1344	1.20
16	A'	1315	1282	23.43
17	A'	1267	1235	43.64
18	A'	1123	1095	4.32
19	A'	1075	1047	6.58
20	A'	1044	1017	0.27
21	A'	998	973	8.24
22	A'	902	879	4.55
23	A'	717	699	5.72
24	A'	643	627	4.37
25	A'	372	362	0.82
26	A'	281	274	0.80
27	A'	261	255	1.22
28	A'	102	99	0.40
29	A"	3097	3018	60.15
30	A"	3082	3003	115.01
31	A"	3068	2990	3.97
32	A"	3061	2983	6.15
33	A"	3036	2958	0.00
34	A"	1520	1481	8.98
35	A"	1516	1477	11.19
36	A"	1324	1290	0.36
37	A"	1268	1236	0.01
38	A"	1247	1215	0.03
39	A"	1070	1043	1.34
40	A"	1045	1018	0.07
41	A"	877	855	0.16
42	A"	798	778	7.19
43	A"	761	742	4.42
44	A"	240	234	0.09
45	A"	219	214	0.01
46	A"	110	107	1.04
47	A"	59	57	0.46
48	A"	44	43	0.15

Unscaled Zero Point Vibrational Energy (zpe) 35244.2 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34345.5 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/CEP-121G

A	B	C
0.36482	0.03215	0.03040

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.176	-3.278	0.000
H2	-2.179	-3.727	0.000
H3	-0.642	-3.637	0.889
H4	-0.642	-3.637	-0.889
C5	-1.284	-1.739	0.000
H6	-1.810	-1.380	-0.893
H7	-1.810	-1.380	0.893
S8	0.466	-0.973	0.000
C9	0.000	0.880	0.000
H10	-0.606	1.078	-0.894
H11	-0.606	1.078	0.894
C12	1.281	1.746	0.000
H13	1.887	1.497	0.883
H14	1.887	1.497	-0.883
C15	0.955	3.264	0.000
H16	0.373	3.547	-0.889
H17	0.373	3.547	0.889
H18	1.878	3.859	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		1.0992	1.0971	1.0971	1.5428	2.1917	2.1917	2.8301	4.3208	4.4826	4.4826	5.5922	5.7408	5.7408	6.8801	7.0542	7.0542	7.7631
H2	1.0992		1.7776	1.7776	2.1801	2.5385	2.5385	3.8187	5.0962	5.1338	5.1338	6.4747	6.6782	6.6782	7.6613	7.7593	7.7593	8.6030
H3	1.0971	1.7776		1.7774	2.1920	3.1040	2.5417	3.0193	4.6480	5.0404	4.7148	5.7847	5.7229	5.9908	7.1388	7.4695	7.2549	7.9584
H4	1.0971	1.7776	1.7774		2.1920	2.5417	3.1040	3.0193	4.6480	4.7148	5.0404	5.7847	5.9908	5.7229	7.1388	7.2549	7.4695	7.9584
C5	1.5428	2.1801	2.1920	2.1920		1.0969	1.0969	1.9107	2.9167	3.0316	3.0316	4.3270	4.6158	4.6158	5.4811	5.6100	5.6100	6.4297
H6	2.1917	2.5385	3.1040	2.5417	1.0969		1.7861	2.4788	3.0298	2.7363	3.2679	4.4855	5.0095	4.6843	5.4778	5.3883	5.6752	6.4689
H7	2.1917	2.5385	2.5417	3.1040	1.0969	1.7861		2.4788	3.0298	3.2679	2.7363	4.4855	4.6843	5.0095	5.4778	5.6752	5.3883	6.4689
S8	2.8301	3.8187	3.0193	3.0193	1.9107	2.4788	2.4788		1.9103	2.4804	2.4804	2.8380	2.9827	2.9827	4.2647	4.6067	4.6067	5.0341
C9	4.3208	5.0962	4.6480	4.6480	2.9167	3.0298	3.0298	1.9103		1.0978	1.0978	1.5460	2.1725	2.1725	2.5682	2.8355	2.8355	3.5219
H10	4.4826	5.1338	5.0404	4.7148	3.0316	2.7363	3.2679	2.4804	1.0978		1.7871	2.1923	3.0898	2.5283	2.8313	2.6561	3.1986	3.8352
H11	4.4826	5.1338	4.7148	5.0404	3.0316	3.2679	2.7363	2.4804	1.0978	1.7871		2.1923	2.5283	3.0898	2.8313	3.1986	2.6561	3.8352
C12	5.5922	6.4747	5.7847	5.7847	4.3270	4.4855	4.4855	2.8380	1.5460	2.1923	2.1923		1.0993	1.0993	1.5525	2.2036	2.2036	2.1962
H13	5.7408	6.6782	5.7229	5.9908	4.6158	5.0095	4.6843	2.9827	2.1725	3.0898	2.5283	1.0993		1.7651	2.1839	3.1033	2.5482	2.5220
H14	5.7408	6.6782	5.9908	5.7229	4.6158	4.6843	5.0095	2.9827	2.1725	2.5283	3.0898	1.0993	1.7651		2.1839	2.5482	3.1033	2.5220
C15	6.8801	7.6613	7.1388	7.1388	5.4811	5.4778	5.4778	4.2647	2.5682	2.8313	2.8313	1.5525	2.1839	2.1839		1.0992	1.0992	1.0983
H16	7.0542	7.7593	7.4695	7.2549	5.6100	5.3883	5.6752	4.6067	2.8355	2.6561	3.1986	2.2036	3.1033	2.5482	1.0992		1.7772	1.7755
H17	7.0542	7.7593	7.2549	7.4695	5.6100	5.6752	5.3883	4.6067	2.8355	3.1986	2.6561	2.2036	2.5482	3.1033	1.0992	1.7772		1.7755
H18	7.7631	8.6030	7.9584	7.9584	6.4297	6.4689	6.4689	5.0341	3.5219	3.8352	3.8352	2.1962	2.5220	2.5220	1.0983	1.7755	1.7755

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	111.129	C1	C5	H7	111.129
C1	C5	S8	109.609	H2	C1	H3	108.076
H2	C1	H4	108.076	H2	C1	C5	110.083
H3	C1	H4	108.205	H3	C1	C5	111.144
H4	C1	C5	111.144	C5	S8	C9	99.523
H6	C5	H7	109.004	H6	C5	S8	107.931
H7	C5	S8	107.931	S8	C9	H10	108.026
S8	C9	H11	108.026	S8	C9	C12	109.948
C9	C12	H13	109.263	C9	C12	H14	109.263
C9	C12	C15	111.961	H10	C9	H11	108.958
H10	C9	C12	110.896	H11	C9	C12	110.896
C12	C15	H16	111.254	C12	C15	H17	111.254
C12	C15	H18	110.725	H13	C12	H14	106.807
H13	C12	C15	109.705	H14	C12	C15	109.705
H16	C15	H17	107.876	H16	C15	H18	107.789
H17	C15	H18	107.789

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.460
2	H	0.150
3	H	0.162
4	H	0.162
5	C	-0.472
6	H	0.170
7	H	0.170
8	S	0.259
9	C	-0.542
10	H	0.164
11	H	0.164
12	C	-0.184
13	H	0.146
14	H	0.146
15	C	-0.473
16	H	0.142
17	H	0.142
18	H	0.154

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

	x	y	z	Total
	-1.601	0.875	0.000	1.824
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.391	3.625	0.000
y	3.625	-44.870	0.000
z	0.000	0.000	-47.834

Traceless
	x	y	z
x	-0.039	3.625	0.000
y	3.625	2.242	0.000
z	0.000	0.000	-2.203

Polar
3z²-r²	-4.407
x²-y²	-1.521
xy	3.625
xz	0.000
yz	0.000

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

	x	y	z
x	11.519	1.935	0.000
y	1.935	15.293	0.000
z	0.000	0.000	9.332

<r²> (average value of r²) Å²

<r²>	293.953
(<r²>)^1/2	17.145

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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