CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-593.726349
Energy at 298.15K	-593.739354
Nuclear repulsion energy	295.842577

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	2948	41.90
2	A'	3258	2942	53.93
3	A'	3237	2922	22.62
4	A'	3229	2915	31.61
5	A'	3202	2891	12.16
6	A'	3195	2885	37.76
7	A'	3184	2875	39.36
8	A'	1667	1506	6.62
9	A'	1659	1498	4.02
10	A'	1655	1494	2.15
11	A'	1650	1490	1.10
12	A'	1641	1482	12.69
13	A'	1585	1431	4.30
14	A'	1579	1426	6.34
15	A'	1525	1377	1.89
16	A'	1456	1314	25.42
17	A'	1408	1272	49.10
18	A'	1232	1112	4.56
19	A'	1181	1066	8.05
20	A'	1121	1012	0.27
21	A'	1076	972	5.91
22	A'	981	886	3.30
23	A'	786	710	7.42
24	A'	700	632	6.09
25	A'	414	374	1.07
26	A'	310	280	1.19
27	A'	293	264	1.16
28	A'	111	101	0.42
29	A"	3302	2981	35.54
30	A"	3291	2971	52.06
31	A"	3272	2954	5.36
32	A"	3257	2940	42.00
33	A"	3231	2917	0.02
34	A"	1657	1496	8.47
35	A"	1651	1491	9.04
36	A"	1458	1316	0.17
37	A"	1403	1267	0.00
38	A"	1381	1247	0.00
39	A"	1187	1072	0.45
40	A"	1159	1046	0.28
41	A"	966	872	0.02
42	A"	877	792	5.59
43	A"	829	749	3.50
44	A"	254	229	0.01
45	A"	249	225	0.14
46	A"	120	109	1.51
47	A"	68	62	0.43
48	A"	47	43	0.41

Unscaled Zero Point Vibrational Energy (zpe) 38129.3 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 34426.9 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 HF/6-31G

A	B	C
0.37854	0.03291	0.03114

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.423	2.302	0.000
H2	3.507	2.287	0.000
H3	2.094	2.845	0.877
H4	2.094	2.845	-0.877
C5	1.882	0.878	0.000
H6	2.206	0.339	-0.879
H7	2.206	0.339	0.879
S8	0.000	0.903	0.000
C9	-0.365	-0.940	0.000
H10	0.095	-1.372	-0.879
H11	0.095	-1.372	0.879
C12	-1.871	-1.184	0.000
H13	-2.313	-0.712	0.871
H14	-2.313	-0.712	-0.871
C15	-2.203	-2.680	0.000
H16	-1.796	-3.173	-0.877
H17	-1.796	-3.173	0.877
H18	-3.276	-2.838	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		1.0846	1.0829	1.0829	1.5232	2.1615	2.1615	2.7975	4.2756	4.4367	4.4367	5.5309	5.6800	5.6800	6.7986	6.9667	6.9667	7.6738
H2	1.0846		1.7546	1.7546	2.1514	2.5023	2.5023	3.7705	5.0406	5.0797	5.0797	6.4015	6.6047	6.6047	7.5687	7.6617	7.6617	8.5014
H3	1.0829	1.7546		1.7536	2.1644	3.0622	2.5091	2.9873	4.5981	4.9860	4.6665	5.7208	5.6628	5.9263	7.0544	7.3770	7.1654	7.8674
H4	1.0829	1.7546	1.7536		2.1644	2.5091	3.0622	2.9873	4.5981	4.6665	4.9860	5.7208	5.9263	5.6628	7.0544	7.1654	7.3770	7.8674
C5	1.5232	2.1514	2.1644	2.1644		1.0806	1.0806	1.8820	2.8900	3.0043	3.0043	4.2822	4.5692	4.5692	5.4173	5.5408	5.5408	6.3565
H6	2.1615	2.5023	3.0622	2.5091	1.0806		1.7572	2.4408	3.0026	2.7170	3.2360	4.4401	4.9579	4.6391	5.4154	5.3240	5.6060	6.3961
H7	2.1615	2.5023	2.5091	3.0622	1.0806	1.7572		2.4408	3.0026	3.2360	2.7170	4.4401	4.6391	4.9579	5.4154	5.6060	5.3240	6.3961
S8	2.7975	3.7705	2.9873	2.9873	1.8820	2.4408	2.4408		1.8794	2.4406	2.4406	2.8035	2.9519	2.9519	4.2067	4.5395	4.5395	4.9724
C9	4.2756	5.0406	4.5981	4.5981	2.8900	3.0026	3.0026	1.8794		1.0815	1.0815	1.5262	2.1460	2.1460	2.5314	2.7930	2.7930	3.4749
H10	4.4367	5.0797	4.9860	4.6665	3.0043	2.7170	3.2360	2.4406	1.0815		1.7583	2.1616	3.0483	2.4962	2.7868	2.6113	3.1470	3.7793
H11	4.4367	5.0797	4.6665	4.9860	3.0043	3.2360	2.7170	2.4406	1.0815	1.7583		2.1616	2.4962	3.0483	2.7868	3.1470	2.6113	3.7793
C12	5.5309	6.4015	5.7208	5.7208	4.2822	4.4401	4.4401	2.8035	1.5262	2.1616	2.1616		1.0846	1.0846	1.5324	2.1742	2.1742	2.1694
H13	5.6800	6.6047	5.6628	5.9263	4.5692	4.9579	4.6391	2.9519	2.1460	3.0483	2.4962	1.0846		1.7412	2.1555	3.0622	2.5144	2.4911
H14	5.6800	6.6047	5.9263	5.6628	4.5692	4.6391	4.9579	2.9519	2.1460	2.4962	3.0483	1.0846	1.7412		2.1555	2.5144	3.0622	2.4911
C15	6.7986	7.5687	7.0544	7.0544	5.4173	5.4154	5.4154	4.2067	2.5314	2.7868	2.7868	1.5324	2.1555	2.1555		1.0849	1.0849	1.0841
H16	6.9667	7.6617	7.3770	7.1654	5.5408	5.3240	5.6060	4.5395	2.7930	2.6113	3.1470	2.1742	3.0622	2.5144	1.0849		1.7543	1.7523
H17	6.9667	7.6617	7.1654	7.3770	5.5408	5.6060	5.3240	4.5395	2.7930	3.1470	2.6113	2.1742	2.5144	3.0622	1.0849	1.7543		1.7523
H18	7.6738	8.5014	7.8674	7.8674	6.3565	6.3961	6.3961	4.9724	3.4749	3.7793	3.7793	2.1694	2.4911	2.4911	1.0841	1.7523	1.7523

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	111.088	C1	C5	H7	111.088
C1	C5	S8	110.032	H2	C1	H3	108.099
H2	C1	H4	108.099	H2	C1	C5	110.034
H3	C1	H4	108.137	H3	C1	C5	111.179
H4	C1	C5	111.179	C5	S8	C9	100.408
H6	C5	H7	108.790	H6	C5	S8	107.865
H7	C5	S8	107.865	S8	C9	H10	107.977
S8	C9	H11	107.977	S8	C9	C12	110.385
C9	C12	H13	109.396	C9	C12	H14	109.396
C9	C12	C15	111.713	H10	C9	H11	108.757
H10	C9	C12	110.823	H11	C9	C12	110.823
C12	C15	H16	111.190	C12	C15	H17	111.190
C12	C15	H18	110.855	H13	C12	H14	106.774
H13	C12	C15	109.717	H14	C12	C15	109.717
H16	C15	H17	107.895	H16	C15	H18	107.778
H17	C15	H18	107.778

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.457	-0.154
2	H	0.163	0.015
3	H	0.174	0.070
4	H	0.174	0.070
5	C	-0.535	0.222
6	H	0.186	0.008
7	H	0.186	0.008
8	S	0.222	-0.461
9	C	-0.539	0.035
10	H	0.184	0.044
11	H	0.184	0.044
12	C	-0.305	0.229
13	H	0.174	-0.008
14	H	0.174	-0.008
15	C	-0.451	-0.340
16	H	0.152	0.071
17	H	0.152	0.071
18	H	0.161	0.084

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

	x	y	z	Total
	1.231	-1.652	0.000	2.060
CHELPG	1.184	-1.581	0.000	1.975
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.165	3.020	0.000
y	3.020	-48.520	0.000
z	0.000	0.000	-48.828

Traceless
	x	y	z
x	4.509	3.020	0.000
y	3.020	-2.023	0.000
z	0.000	0.000	-2.485

Polar
3z²-r²	-4.971
x²-y²	4.354
xy	3.020
xz	0.000
yz	0.000

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

	x	y	z
x	11.864	2.332	0.000
y	2.332	11.293	0.000
z	0.000	0.000	8.124

<r²> (average value of r²) Å²

<r²>	364.138
(<r²>)^1/2	19.082

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

using model chemistry: HF/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: HF/6-31G

States and conformations

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