CCCBDB calculation results Page

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

Energy calculated at B97D3/3-21G

	hartrees
Energy at 0K	-592.807869
Energy at 298.15K
HF Energy	-592.807869
Nuclear repulsion energy

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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3069	3017	24.62
2	A'	3065	3013	38.59
3	A'	3025	2974	16.68
4	A'	3018	2967	36.88
5	A'	3007	2956	1.62
6	A'	3000	2949	26.87
7	A'	2990	2940	28.43
8	A'	1542	1516	3.62
9	A'	1541	1515	6.36
10	A'	1525	1499	2.36
11	A'	1510	1484	1.69
12	A'	1500	1475	9.01
13	A'	1432	1408	0.71
14	A'	1432	1407	12.34
15	A'	1362	1339	0.59
16	A'	1298	1276	17.65
17	A'	1249	1228	44.46
18	A'	1113	1094	4.67
19	A'	1064	1046	10.91
20	A'	1005	988	0.62
21	A'	968	951	6.80
22	A'	892	877	4.98
23	A'	693	681	5.41
24	A'	608	598	4.75
25	A'	376	369	1.24
26	A'	282	278	0.92
27	A'	268	263	1.15
28	A'	97	95	0.47
29	A"	3098	3045	33.22
30	A"	3086	3034	62.04
31	A"	3070	3018	0.02
32	A"	3063	3011	11.39
33	A"	3038	2986	0.43
34	A"	1539	1513	8.70
35	A"	1531	1505	9.02
36	A"	1342	1319	0.03
37	A"	1280	1259	0.20
38	A"	1253	1232	0.07
39	A"	1068	1050	1.05
40	A"	1037	1019	0.67
41	A"	872	857	0.03
42	A"	796	782	9.15
43	A"	754	741	5.26
44	A"	243	239	0.05
45	A"	238	233	0.02
46	A"	106	104	1.05
47	A"	33	32	0.06
48	A"	7i	7i	0.53

Unscaled Zero Point Vibrational Energy (zpe) 35183.6 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 34585.5 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 B97D3/3-21G

A	B	C
0.35469	0.03272	0.03084

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

Geometric Data calculated at B97D3/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.496	2.238	0.000
H2	3.596	2.191	0.000
H3	2.168	2.788	0.893
H4	2.168	2.788	-0.893
C5	1.912	0.816	0.000
H6	2.209	0.259	-0.898
H7	2.209	0.259	0.898
S8	0.000	0.938	0.000
C9	-0.384	-0.938	0.000
H10	0.073	-1.373	-0.899
H11	0.073	-1.373	0.899
C12	-1.907	-1.147	0.000
H13	-2.339	-0.663	0.889
H14	-2.339	-0.663	-0.889
C15	-2.252	-2.656	0.000
H16	-1.835	-3.147	-0.893
H17	-1.835	-3.147	0.893
H18	-3.343	-2.804	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		1.1009	1.0990	1.0990	1.5368	2.1919	2.1919	2.8147	4.2871	4.4408	4.4408	5.5540	5.7082	5.7082	6.8192	6.9678	6.9678	7.7148
H2	1.1009		1.7869	1.7869	2.1737	2.5423	2.5423	3.8084	5.0625	5.0915	5.0915	6.4365	6.6452	6.6452	7.5961	7.6671	7.6671	8.5499
H3	1.0990	1.7869		1.7858	2.1798	3.0994	2.5293	2.9873	4.6037	4.9920	4.6594	5.7352	5.6767	5.9499	7.0699	7.3783	7.1589	7.9023
H4	1.0990	1.7869	1.7858		2.1798	2.5293	3.0994	2.9873	4.6037	4.6594	4.9920	5.7352	5.9499	5.6767	7.0699	7.1589	7.3783	7.9023
C5	1.5368	2.1737	2.1798	2.1798		1.0978	1.0978	1.9162	2.8894	2.9975	2.9975	4.2945	4.5881	4.5881	5.4224	5.5267	5.5267	6.3815
H6	2.1919	2.5423	3.0994	2.5293	1.0978		1.7967	2.4790	2.9934	2.6880	3.2335	4.4412	4.9724	4.6400	5.4045	5.2869	5.5821	6.4039
H7	2.1919	2.5423	2.5293	3.0994	1.0978	1.7967		2.4790	2.9934	3.2335	2.6880	4.4412	4.6400	4.9724	5.4045	5.5821	5.2869	6.4039
S8	2.8147	3.8084	2.9873	2.9873	1.9162	2.4790	2.4790		1.9143	2.4808	2.4808	2.8253	2.9702	2.9702	4.2413	4.5656	4.5656	5.0175
C9	4.2871	5.0625	4.6037	4.6037	2.8894	2.9934	2.9934	1.9143		1.0985	1.0985	1.5378	2.1653	2.1653	2.5387	2.7897	2.7897	3.4985
H10	4.4408	5.0915	4.9920	4.6594	2.9975	2.6880	3.2335	2.4808	1.0985		1.7978	2.1867	3.0855	2.5145	2.8040	2.6050	3.1616	3.8110
H11	4.4408	5.0915	4.6594	4.9920	2.9975	3.2335	2.6880	2.4808	1.0985	1.7978		2.1867	2.5145	3.0855	2.8040	3.1616	2.6050	3.8110
C12	5.5540	6.4365	5.7352	5.7352	4.2945	4.4412	4.4412	2.8253	1.5378	2.1867	2.1867		1.1006	1.1006	1.5483	2.1912	2.1912	2.1927
H13	5.7082	6.6452	5.6767	5.9499	4.5881	4.9724	4.6400	2.9702	2.1653	3.0855	2.5145	1.1006		1.7786	2.1843	3.0980	2.5342	2.5268
H14	5.7082	6.6452	5.9499	5.6767	4.5881	4.6400	4.9724	2.9702	2.1653	2.5145	3.0855	1.1006	1.7786		2.1843	2.5342	3.0980	2.5268
C15	6.8192	7.5961	7.0699	7.0699	5.4224	5.4045	5.4045	4.2413	2.5387	2.8040	2.8040	1.5483	2.1843	2.1843		1.1007	1.1007	1.1002
H16	6.9678	7.6671	7.3783	7.1589	5.5267	5.2869	5.5821	4.5656	2.7897	2.6050	3.1616	2.1912	3.0980	2.5342	1.1007		1.7854	1.7851
H17	6.9678	7.6671	7.1589	7.3783	5.5267	5.5821	5.2869	4.5656	2.7897	3.1616	2.6050	2.1912	2.5342	3.0980	1.1007	1.7854		1.7851
H18	7.7148	8.5499	7.9023	7.9023	6.3815	6.4039	6.4039	5.0175	3.4985	3.8110	3.8110	2.1927	2.5268	2.5268	1.1002	1.7851	1.7851

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	110.315	C1	C5	H7	110.315
C1	C5	S8	110.004	H2	C1	H3	108.429
H2	C1	H4	108.429	H2	C1	C5	110.175
H3	C1	H4	108.407	H3	C1	C5	110.665
H4	C1	C5	110.665	C5	S8	C9	99.431
H6	C5	H7	108.238	H6	C5	S8	108.962
H7	C5	S8	108.962	S8	C9	H10	109.118
S8	C9	H11	109.118	S8	C9	C12	110.532
C9	C12	H13	109.114	C9	C12	H14	109.114
C9	C12	C15	111.387	H10	C9	H11	108.256
H10	C9	C12	109.887	H11	C9	C12	109.887
C12	C15	H16	110.752	C12	C15	H17	110.752
C12	C15	H18	110.919	H13	C12	H14	107.178
H13	C12	C15	109.973	H14	C12	C15	109.973
H16	C15	H17	108.093	H16	C15	H18	108.106
H17	C15	H18	108.106

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.584
2	H	0.206
3	H	0.216
4	H	0.216
5	C	-0.619
6	H	0.226
7	H	0.226
8	S	0.223
9	C	-0.604
10	H	0.223
11	H	0.223
12	C	-0.408
13	H	0.216
14	H	0.216
15	C	-0.571
16	H	0.197
17	H	0.197
18	H	0.202

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

	x	y	z	Total
	1.044	-1.518	0.000	1.843
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.157	2.809	0.000
y	2.809	-47.226	0.000
z	0.000	0.000	-47.897

Traceless
	x	y	z
x	4.405	2.809	0.000
y	2.809	-1.699	0.000
z	0.000	0.000	-2.706

Polar
3z²-r²	-5.412
x²-y²	4.069
xy	2.809
xz	0.000
yz	0.000

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

	x	y	z
x	12.193	2.611	0.000
y	2.611	11.444	0.000
z	0.000	0.000	7.834

<r²> (average value of r²) Å²

<r²>	366.633
(<r²>)^1/2	19.148

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

using model chemistry: B97D3/3-21G

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: B97D3/3-21G

States and conformations

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