CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-590.788415
Energy at 298.15K	-590.800939
Nuclear repulsion energy	297.158797

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 LSDA/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3073	3022	8.81
2	A'	3070	3020	16.88
3	A'	3003	2954	7.89
4	A'	2995	2946	31.33
5	A'	2992	2943	11.47
6	A'	2983	2934	1.62
7	A'	2980	2932	14.71
8	A'	1505	1481	6.66
9	A'	1504	1479	14.42
10	A'	1488	1464	4.68
11	A'	1474	1450	3.84
12	A'	1462	1438	10.31
13	A'	1401	1378	11.66
14	A'	1399	1376	28.18
15	A'	1339	1317	1.85
16	A'	1275	1254	15.66
17	A'	1221	1201	17.95
18	A'	1122	1104	6.18
19	A'	1071	1054	5.09
20	A'	1059	1042	4.03
21	A'	1006	989	15.67
22	A'	919	904	8.83
23	A'	736	724	2.71
24	A'	657	646	1.70
25	A'	380	374	1.42
26	A'	295	291	1.07
27	A'	264	260	1.39
28	A'	94	93	0.40
29	A"	3084	3033	12.89
30	A"	3067	3017	34.24
31	A"	3055	3004	1.23
32	A"	3049	2999	2.84
33	A"	3022	2973	0.25
34	A"	1500	1475	14.82
35	A"	1492	1468	15.54
36	A"	1313	1291	0.08
37	A"	1257	1236	0.25
38	A"	1229	1209	0.23
39	A"	1048	1031	1.29
40	A"	1022	1005	1.71
41	A"	862	848	0.05
42	A"	791	778	13.65
43	A"	754	741	7.74
44	A"	252	247	0.06
45	A"	244	240	0.02
46	A"	116	114	1.05
47	A"	57	56	0.20
48	A"	31	30	0.41

Unscaled Zero Point Vibrational Energy (zpe) 35003.9 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 34429.9 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 LSDA/3-21G

A	B	C
0.36206	0.03397	0.03202

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

Geometric Data calculated at LSDA/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.440	2.202	0.000
H2	3.544	2.175	0.000
H3	2.105	2.756	0.894
H4	2.105	2.756	-0.894
C5	1.873	0.799	0.000
H6	2.177	0.237	-0.901
H7	2.177	0.237	0.901
S8	0.000	0.920	0.000
C9	-0.370	-0.917	0.000
H10	0.088	-1.364	-0.902
H11	0.088	-1.364	0.902
C12	-1.871	-1.125	0.000
H13	-2.305	-0.632	0.891
H14	-2.305	-0.632	-0.891
C15	-2.207	-2.610	0.000
H16	-1.784	-3.104	-0.894
H17	-1.784	-3.104	0.894
H18	-3.298	-2.775	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		1.1043	1.1040	1.1040	1.5131	2.1774	2.1774	2.7565	4.1988	4.3664	4.3664	5.4458	5.5983	5.5983	6.6896	6.8403	6.8403	7.5963
H2	1.1043		1.7914	1.7914	2.1644	2.5369	2.5369	3.7598	4.9885	5.0284	5.0284	6.3415	6.5485	6.5485	7.4813	7.5529	7.5529	8.4453
H3	1.1040	1.7914		1.7887	2.1636	3.0934	2.5194	2.9325	4.5185	4.9262	4.5871	5.6273	5.5606	5.8401	6.9412	7.2559	7.0321	7.7836
H4	1.1040	1.7914	1.7887		2.1636	2.5194	3.0934	2.9325	4.5185	4.5871	4.9262	5.6273	5.8401	5.5606	6.9412	7.0321	7.2559	7.7836
C5	1.5131	2.1644	2.1636	2.1636		1.1041	1.1041	1.8772	2.8248	2.9464	2.9464	4.2099	4.5054	4.5054	5.3169	5.4225	5.4225	6.2865
H6	2.1774	2.5369	3.0934	2.5194	1.1041		1.8012	2.4526	2.9379	2.6321	3.1900	4.3648	4.9040	4.5651	5.3040	5.1812	5.4832	6.3135
H7	2.1774	2.5369	2.5194	3.0934	1.1041	1.8012		2.4526	2.9379	3.1900	2.6321	4.3648	4.5651	4.9040	5.3040	5.4832	5.1812	6.3135
S8	2.7565	3.7598	2.9325	2.9325	1.8772	2.4526	2.4526		1.8743	2.4573	2.4573	2.7718	2.9179	2.9179	4.1631	4.4911	4.4911	4.9532
C9	4.1988	4.9885	4.5185	4.5185	2.8248	2.9379	2.9379	1.8743		1.1056	1.1056	1.5152	2.1490	2.1490	2.4976	2.7526	2.7526	3.4677
H10	4.3664	5.0284	4.9262	4.5871	2.9464	2.6321	3.1900	2.4573	1.1056		1.8032	2.1698	3.0781	2.5024	2.7622	2.5549	3.1228	3.7774
H11	4.3664	5.0284	4.5871	4.9262	2.9464	3.1900	2.6321	2.4573	1.1056	1.8032		2.1698	2.5024	3.0781	2.7622	3.1228	2.5549	3.7774
C12	5.4458	6.3415	5.6273	5.6273	4.2099	4.3648	4.3648	2.7718	1.5152	2.1698	2.1698		1.1068	1.1068	1.5227	2.1732	2.1732	2.1818
H13	5.5983	6.5485	5.5606	5.8401	4.5054	4.9040	4.5651	2.9179	2.1490	3.0781	2.5024	1.1068		1.7818	2.1720	3.0933	2.5263	2.5250
H14	5.5983	6.5485	5.8401	5.5606	4.5054	4.5651	4.9040	2.9179	2.1490	2.5024	3.0781	1.1068	1.7818		2.1720	2.5263	3.0933	2.5250
C15	6.6896	7.4813	6.9412	6.9412	5.3169	5.3040	5.3040	4.1631	2.4976	2.7622	2.7622	1.5227	2.1720	2.1720		1.1055	1.1055	1.1038
H16	6.8403	7.5529	7.2559	7.0321	5.4225	5.1812	5.4832	4.4911	2.7526	2.5549	3.1228	2.1732	3.0933	2.5263	1.1055		1.7883	1.7891
H17	6.8403	7.5529	7.0321	7.2559	5.4225	5.4832	5.1812	4.4911	2.7526	3.1228	2.5549	2.1732	2.5263	3.0933	1.1055	1.7883		1.7891
H18	7.5963	8.4453	7.7836	7.7836	6.2865	6.3135	6.3135	4.9532	3.4677	3.7774	3.7774	2.1818	2.5250	2.5250	1.1038	1.7891	1.7891

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	111.648	C1	C5	H7	111.648
C1	C5	S8	108.315	H2	C1	H3	108.426
H2	C1	H4	108.426	H2	C1	C5	110.597
H3	C1	H4	108.212	H3	C1	C5	110.551
H4	C1	C5	110.551	C5	S8	C9	97.702
H6	C5	H7	109.321	H6	C5	S8	107.880
H7	C5	S8	107.880	S8	C9	H10	108.324
S8	C9	H11	108.324	S8	C9	C12	109.266
C9	C12	H13	109.097	C9	C12	H14	109.097
C9	C12	C15	110.599	H10	C9	H11	109.270
H10	C9	C12	110.794	H11	C9	C12	110.794
C12	C15	H16	110.554	C12	C15	H17	110.554
C12	C15	H18	111.342	H13	C12	H14	107.205
H13	C12	C15	110.382	H14	C12	C15	110.382
H16	C15	H17	107.966	H16	C15	H18	108.155
H17	C15	H18	108.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.639
2	H	0.226
3	H	0.235
4	H	0.235
5	C	-0.676
6	H	0.243
7	H	0.243
8	S	0.270
9	C	-0.661
10	H	0.237
11	H	0.237
12	C	-0.438
13	H	0.232
14	H	0.232
15	C	-0.625
16	H	0.214
17	H	0.214
18	H	0.221

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

	x	y	z	Total
	1.051	-1.505	0.000	1.836
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.210	2.891	0.000
y	2.891	-47.190	0.000
z	0.000	0.000	-47.929

Traceless
	x	y	z
x	4.350	2.891	0.000
y	2.891	-1.621	0.000
z	0.000	0.000	-2.729

Polar
3z²-r²	-5.458
x²-y²	3.980
xy	2.891
xz	0.000
yz	0.000

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

	x	y	z
x	11.878	2.384	0.000
y	2.384	11.190	0.000
z	0.000	0.000	7.915

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G

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: LSDA/3-21G

States and conformations

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