CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-44.257897
Energy at 298.15K	-44.270890
Nuclear repulsion energy	132.311089

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 HF/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	2952	58.70
2	A'	3227	2945	79.46
3	A'	3193	2914	43.21
4	A'	3184	2905	41.36
5	A'	3170	2892	20.71
6	A'	3149	2873	53.10
7	A'	3135	2861	54.19
8	A'	1650	1506	5.99
9	A'	1641	1497	3.77
10	A'	1636	1493	1.98
11	A'	1628	1485	0.17
12	A'	1619	1478	9.35
13	A'	1559	1423	3.82
14	A'	1553	1417	4.27
15	A'	1509	1377	2.67
16	A'	1439	1313	28.26
17	A'	1388	1266	50.52
18	A'	1217	1111	4.05
19	A'	1167	1065	5.26
20	A'	1123	1025	0.25
21	A'	1071	977	6.05
22	A'	971	886	3.20
23	A'	788	719	8.41
24	A'	707	645	6.52
25	A'	406	370	0.97
26	A'	307	280	1.06
27	A'	286	261	1.17
28	A'	109	100	0.42
29	A"	3270	2984	65.20
30	A"	3260	2975	86.26
31	A"	3242	2958	5.92
32	A"	3228	2945	46.78
33	A"	3204	2924	2.28
34	A"	1636	1493	8.15
35	A"	1632	1489	9.20
36	A"	1433	1308	0.33
37	A"	1380	1260	0.00
38	A"	1360	1241	0.03
39	A"	1174	1072	0.53
40	A"	1149	1048	0.11
41	A"	950	867	0.04
42	A"	862	786	4.55
43	A"	817	745	2.90
44	A"	249	227	0.11
45	A"	244	222	0.08
46	A"	117	107	1.54
47	A"	67	61	0.45
48	A"	47	43	0.35

Unscaled Zero Point Vibrational Energy (zpe) 37693.5 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 34395.3 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 HF/CEP-121G

A	B	C
0.37751	0.03263	0.03089

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.154	-3.260	0.000
H2	-2.146	-3.706	0.000
H3	-0.625	-3.613	0.879
H4	-0.625	-3.613	-0.879
C5	-1.268	-1.729	0.000
H6	-1.792	-1.379	-0.881
H7	-1.792	-1.379	0.881
S8	0.449	-0.956	0.000
C9	0.000	0.871	0.000
H10	-0.599	1.068	-0.882
H11	-0.599	1.068	0.882
C12	1.272	1.735	0.000
H13	1.872	1.492	0.873
H14	1.872	1.492	-0.873
C15	0.941	3.242	0.000
H16	0.363	3.518	-0.879
H17	0.363	3.518	0.879
H18	1.851	3.836	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		1.0873	1.0854	1.0854	1.5352	2.1730	2.1730	2.8072	4.2899	4.4524	4.4524	5.5539	5.7019	5.7019	6.8316	7.0018	7.0018	7.7066
H2	1.0873		1.7597	1.7597	2.1629	2.5130	2.5130	3.7809	5.0553	5.0955	5.0955	6.4260	6.6281	6.6281	7.6028	7.6979	7.6979	8.5357
H3	1.0854	1.7597		1.7584	2.1762	3.0745	2.5206	2.9978	4.6124	5.0020	4.6817	5.7428	5.6836	5.9475	7.0865	7.4113	7.1996	7.8991
H4	1.0854	1.7597	1.7584		2.1762	2.5206	3.0745	2.9978	4.6124	4.6817	5.0020	5.7428	5.9475	5.6836	7.0865	7.1996	7.4113	7.8991
C5	1.5352	2.1629	2.1762	2.1762		1.0835	1.0835	1.8826	2.8932	3.0087	3.0087	4.2961	4.5828	4.5828	5.4400	5.5652	5.5652	6.3798
H6	2.1730	2.5130	3.0745	2.5206	1.0835		1.7624	2.4446	3.0088	2.7228	3.2438	4.4573	4.9749	4.6555	5.4407	5.3507	5.6330	6.4225
H7	2.1730	2.5130	2.5206	3.0745	1.0835	1.7624		2.4446	3.0088	3.2438	2.7228	4.4573	4.6555	4.9749	5.4407	5.6330	5.3507	6.4225
S8	2.8072	3.7809	2.9978	2.9978	1.8826	2.4446	2.4446		1.8814	2.4441	2.4441	2.8144	2.9636	2.9636	4.2266	4.5604	4.5604	4.9929
C9	4.2899	5.0553	4.6124	4.6124	2.8932	3.0088	3.0088	1.8814		1.0844	1.0844	1.5380	2.1571	2.1571	2.5507	2.8128	2.8128	3.4952
H10	4.4524	5.0955	5.0020	4.6817	3.0087	2.7228	3.2438	2.4441	1.0844		1.7639	2.1739	3.0607	2.5077	2.8062	2.6321	3.1671	3.8003
H11	4.4524	5.0955	4.6817	5.0020	3.0087	3.2438	2.7228	2.4441	1.0844	1.7639		2.1739	2.5077	3.0607	2.8062	3.1671	2.6321	3.8003
C12	5.5539	6.4260	5.7428	5.7428	4.2961	4.4573	4.4573	2.8144	1.5380	2.1739	2.1739		1.0866	1.0866	1.5427	2.1859	2.1859	2.1790
H13	5.7019	6.6281	5.6836	5.9475	4.5828	4.9749	4.6555	2.9636	2.1571	3.0607	2.5077	1.0866		1.7457	2.1657	3.0743	2.5260	2.5010
H14	5.7019	6.6281	5.9475	5.6836	4.5828	4.6555	4.9749	2.9636	2.1571	2.5077	3.0607	1.0866	1.7457		2.1657	2.5260	3.0743	2.5010
C15	6.8316	7.6028	7.0865	7.0865	5.4400	5.4407	5.4407	4.2266	2.5507	2.8062	2.8062	1.5427	2.1657	2.1657		1.0878	1.0878	1.0869
H16	7.0018	7.6979	7.4113	7.1996	5.5652	5.3507	5.6330	4.5604	2.8128	2.6321	3.1671	2.1859	3.0743	2.5260	1.0878		1.7590	1.7572
H17	7.0018	7.6979	7.1996	7.4113	5.5652	5.6330	5.3507	4.5604	2.8128	3.1671	2.6321	2.1859	2.5260	3.0743	1.0878	1.7590		1.7572
H18	7.7066	8.5357	7.8991	7.8991	6.3798	6.4225	6.4225	4.9929	3.4952	3.8003	3.8003	2.1790	2.5010	2.5010	1.0869	1.7572	1.7572

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	110.980	C1	C5	H7	110.980
C1	C5	S8	110.021	H2	C1	H3	108.175
H2	C1	H4	108.175	H2	C1	C5	109.948
H3	C1	H4	108.199	H3	C1	C5	111.120
H4	C1	C5	111.120	C5	S8	C9	100.466
H6	C5	H7	108.838	H6	C5	S8	107.960
H7	C5	S8	107.960	S8	C9	H10	107.959
S8	C9	H11	107.959	S8	C9	C12	110.387
C9	C12	H13	109.337	C9	C12	H14	109.337
C9	C12	C15	111.775	H10	C9	H11	108.842
H10	C9	C12	110.798	H11	C9	C12	110.798
C12	C15	H16	111.223	C12	C15	H17	111.223
C12	C15	H18	110.726	H13	C12	H14	106.884
H13	C12	C15	109.691	H14	C12	C15	109.691
H16	C15	H17	107.899	H16	C15	H18	107.809
H17	C15	H18	107.809

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.449
2	H	0.149
3	H	0.158
4	H	0.158
5	C	-0.450
6	H	0.163
7	H	0.163
8	S	0.244
9	C	-0.527
10	H	0.161
11	H	0.161
12	C	-0.192
13	H	0.142
14	H	0.142
15	C	-0.453
16	H	0.138
17	H	0.138
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
	-1.832	0.978	0.000	2.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.679	3.969	0.000
y	3.969	-45.095	0.000
z	0.000	0.000	-47.921

Traceless
	x	y	z
x	-0.171	3.969	0.000
y	3.969	2.205	0.000
z	0.000	0.000	-2.034

Polar
3z²-r²	-4.068
x²-y²	-1.584
xy	3.969
xz	0.000
yz	0.000

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

	x	y	z
x	10.739	1.702	0.000
y	1.702	13.991	0.000
z	0.000	0.000	8.767

<r²> (average value of r²) Å²

<r²>	289.968
(<r²>)^1/2	17.028

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

using model chemistry: HF/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: HF/CEP-121G

States and conformations

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