CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-592.929299
Energy at 298.15K	-592.941864
Nuclear repulsion energy	293.436677

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3119	3009	20.89
2	A'	3115	3006	32.89
3	A'	3083	2974	12.14
4	A'	3076	2968	29.71
5	A'	3062	2954	3.20
6	A'	3056	2949	21.35
7	A'	3048	2941	22.95
8	A'	1571	1515	2.79
9	A'	1570	1515	8.24
10	A'	1556	1501	2.40
11	A'	1541	1486	1.74
12	A'	1532	1478	10.31
13	A'	1464	1413	3.65
14	A'	1463	1412	9.82
15	A'	1393	1344	0.64
16	A'	1326	1279	19.11
17	A'	1278	1233	41.61
18	A'	1135	1095	4.93
19	A'	1085	1047	10.84
20	A'	1024	988	0.46
21	A'	986	951	6.06
22	A'	907	875	4.02
23	A'	714	689	4.76
24	A'	630	608	4.15
25	A'	381	367	1.07
26	A'	287	277	0.91
27	A'	270	261	1.09
28	A'	100	97	0.43
29	A"	3149	3038	23.88
30	A"	3139	3028	47.31
31	A"	3121	3012	0.36
32	A"	3115	3006	15.37
33	A"	3089	2981	0.12
34	A"	1568	1513	8.86
35	A"	1561	1506	9.27
36	A"	1366	1318	0.04
37	A"	1305	1259	0.14
38	A"	1278	1233	0.07
39	A"	1087	1049	0.90
40	A"	1057	1020	0.67
41	A"	889	857	0.02
42	A"	810	781	8.53
43	A"	769	742	5.01
44	A"	246	238	0.01
45	A"	243	234	0.07
46	A"	113	109	1.04
47	A"	58	56	0.25
48	A"	33	31	0.41

Unscaled Zero Point Vibrational Energy (zpe) 35881.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 34621.9 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 B3LYP/3-21G

A	B	C
0.36275	0.03266	0.03084

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.463	2.276	0.000
H2	3.559	2.253	0.000
H3	2.127	2.819	0.889
H4	2.127	2.819	-0.889
C5	1.910	0.845	0.000
H6	2.220	0.298	-0.893
H7	2.220	0.298	0.893
S8	0.000	0.923	0.000
C9	-0.373	-0.948	0.000
H10	0.084	-1.381	-0.894
H11	0.084	-1.381	0.894
C12	-1.893	-1.165	0.000
H13	-2.326	-0.684	0.884
H14	-2.326	-0.684	-0.884
C15	-2.239	-2.671	0.000
H16	-1.826	-3.163	-0.888
H17	-1.826	-3.163	0.888
H18	-3.324	-2.818	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		1.0961	1.0944	1.0944	1.5339	2.1839	2.1839	2.8096	4.2931	4.4533	4.4533	5.5509	5.6988	5.6988	6.8249	6.9828	6.9828	7.7097
H2	1.0961		1.7776	1.7776	2.1686	2.5328	2.5328	3.7991	5.0698	5.1073	5.1073	6.4348	6.6364	6.6364	7.6069	7.6889	7.6889	8.5497
H3	1.0944	1.7776		1.7770	2.1757	3.0889	2.5231	2.9844	4.6072	4.9995	4.6710	5.7292	5.6658	5.9367	7.0707	7.3868	7.1699	7.8921
H4	1.0944	1.7776	1.7770		2.1757	2.5231	3.0889	2.9844	4.6072	4.6710	4.9995	5.7292	5.9367	5.6658	7.0707	7.1699	7.3868	7.8921
C5	1.5339	2.1686	2.1757	2.1757		1.0927	1.0927	1.9112	2.9022	3.0148	3.0148	4.3012	4.5893	4.5893	5.4383	5.5503	5.5503	6.3886
H6	2.1839	2.5328	3.0889	2.5231	1.0927		1.7868	2.4732	3.0117	2.7168	3.2521	4.4557	4.9789	4.6507	5.4308	5.3239	5.6141	6.4223
H7	2.1839	2.5328	2.5231	3.0889	1.0927	1.7868		2.4732	3.0117	3.2521	2.7168	4.4557	4.6507	4.9789	5.4308	5.6141	5.3239	6.4223
S8	2.8096	3.7991	2.9844	2.9844	1.9112	2.4732	2.4732		1.9079	2.4735	2.4735	2.8188	2.9626	2.9626	4.2349	4.5629	4.5629	5.0051
C9	4.2931	5.0698	4.6072	4.6072	2.9022	3.0117	3.0117	1.9079		1.0935	1.0935	1.5358	2.1605	2.1605	2.5404	2.7942	2.7942	3.4945
H10	4.4533	5.1073	4.9995	4.6710	3.0148	2.7168	3.2521	2.4735	1.0935		1.7880	2.1804	3.0753	2.5089	2.8034	2.6118	3.1620	3.8054
H11	4.4533	5.1073	4.6710	4.9995	3.0148	3.2521	2.7168	2.4735	1.0935	1.7880		2.1804	2.5089	3.0753	2.8034	3.1620	2.6118	3.8054
C12	5.5509	6.4348	5.7292	5.7292	4.3012	4.4557	4.4557	2.8188	1.5358	2.1804	2.1804		1.0960	1.0960	1.5453	2.1871	2.1871	2.1866
H13	5.6988	6.6364	5.6658	5.9367	4.5893	4.9789	4.6507	2.9626	2.1605	3.0753	2.5089	1.0960		1.7689	2.1768	3.0881	2.5284	2.5165
H14	5.6988	6.6364	5.9367	5.6658	4.5893	4.6507	4.9789	2.9626	2.1605	2.5089	3.0753	1.0960	1.7689		2.1768	2.5284	3.0881	2.5165
C15	6.8249	7.6069	7.0707	7.0707	5.4383	5.4308	5.4308	4.2349	2.5404	2.8034	2.8034	1.5453	2.1768	2.1768		1.0960	1.0960	1.0954
H16	6.9828	7.6889	7.3868	7.1699	5.5503	5.3239	5.6141	4.5629	2.7942	2.6118	3.1620	2.1871	3.0881	2.5284	1.0960		1.7768	1.7758
H17	6.9828	7.6889	7.1699	7.3868	5.5503	5.6141	5.3239	4.5629	2.7942	3.1620	2.6118	2.1871	2.5284	3.0881	1.0960	1.7768		1.7758
H18	7.7097	8.5497	7.8921	7.8921	6.3886	6.4223	6.4223	5.0051	3.4945	3.8054	3.8054	2.1866	2.5165	2.5165	1.0954	1.7758	1.7758

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	111.392	C1	C5	H7	111.392
C1	C5	S8	108.792	H2	C1	H3	108.487
H2	C1	H4	108.487	H2	C1	C5	109.973
H3	C1	H4	108.558	H3	C1	C5	110.637
H4	C1	C5	110.637	C5	S8	C9	98.914
H6	C5	H7	109.701	H6	C5	S8	107.709
H7	C5	S8	107.709	S8	C9	H10	107.898
S8	C9	H11	107.898	S8	C9	C12	109.403
C9	C12	H13	109.211	C9	C12	H14	109.211
C9	C12	C15	111.080	H10	C9	H11	109.682
H10	C9	C12	110.930	H11	C9	C12	110.930
C12	C15	H16	110.648	C12	C15	H17	110.648
C12	C15	H18	110.643	H13	C12	H14	107.600
H13	C12	C15	109.833	H14	C12	C15	109.833
H16	C15	H17	108.305	H16	C15	H18	108.254
H17	C15	H18	108.254

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.562	-0.256
2	H	0.199	0.060
3	H	0.209	0.107
4	H	0.209	0.107
5	C	-0.607	0.029
6	H	0.220	0.067
7	H	0.220	0.067
8	S	0.227	-0.325
9	C	-0.595	-0.262
10	H	0.216	0.134
11	H	0.216	0.134
12	C	-0.389	0.166
13	H	0.208	0.040
14	H	0.208	0.040
15	C	-0.550	-0.477
16	H	0.189	0.124
17	H	0.189	0.124
18	H	0.194	0.122

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

	x	y	z	Total
	1.070	-1.496	0.000	1.839
CHELPG
AIM
ESP	1.060	-1.462	0.000	1.806

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.459	2.865	0.000
y	2.865	-47.411	0.000
z	0.000	0.000	-48.130

Traceless
	x	y	z
x	4.312	2.865	0.000
y	2.865	-1.617	0.000
z	0.000	0.000	-2.696

Polar
3z²-r²	-5.391
x²-y²	3.952
xy	2.865
xz	0.000
yz	0.000

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

	x	y	z
x	11.899	2.539	0.000
y	2.539	11.242	0.000
z	0.000	0.000	7.727

<r²> (average value of r²) Å²

<r²>	366.860
(<r²>)^1/2	19.154

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

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