CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-596.068972
Energy at 298.15K	-596.081591
HF Energy	-596.068972
Nuclear repulsion energy	299.187494

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3096	2980	24.84
2	A'	3093	2977	36.25
3	A'	3035	2921	26.72
4	A'	3032	2919	44.94
5	A'	3028	2915	32.49
6	A'	3026	2913	21.51
7	A'	3018	2905	13.88
8	A'	1511	1455	5.19
9	A'	1505	1449	2.43
10	A'	1496	1440	0.65
11	A'	1491	1435	0.93
12	A'	1483	1428	7.87
13	A'	1417	1364	1.70
14	A'	1414	1361	3.11
15	A'	1376	1324	0.14
16	A'	1304	1255	14.42
17	A'	1257	1210	30.62
18	A'	1119	1077	2.48
19	A'	1064	1024	4.12
20	A'	1044	1005	0.22
21	A'	991	954	3.92
22	A'	906	872	1.74
23	A'	760	732	1.72
24	A'	684	659	0.84
25	A'	383	368	0.23
26	A'	299	287	0.47
27	A'	273	263	0.74
28	A'	105	101	0.25
29	A"	3105	2989	26.85
30	A"	3091	2975	61.29
31	A"	3069	2954	1.54
32	A"	3064	2949	15.56
33	A"	3048	2934	1.05
34	A"	1502	1446	7.28
35	A"	1493	1438	8.79
36	A"	1324	1275	0.39
37	A"	1267	1220	0.00
38	A"	1243	1197	0.04
39	A"	1067	1027	0.90
40	A"	1039	1000	0.05
41	A"	872	840	0.03
42	A"	793	763	3.85
43	A"	751	723	2.60
44	A"	242	233	0.01
45	A"	235	226	0.11
46	A"	114	110	0.83
47	A"	66	64	0.53
48	A"	44	43	0.24

Unscaled Zero Point Vibrational Energy (zpe) 35318.9 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 33998.0 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/Def2TZVPP

A	B	C
0.38772	0.03385	0.03206

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.365	2.308	0.000
H2	3.456	2.302	0.000
H3	2.031	2.855	0.882
H4	2.031	2.855	-0.882
C5	1.824	0.881	0.000
H6	2.173	0.341	-0.882
H7	2.173	0.341	0.882
S8	0.000	0.886	0.000
C9	-0.336	-0.907	0.000
H10	0.130	-1.351	-0.883
H11	0.130	-1.351	0.883
C12	-1.838	-1.186	0.000
H13	-2.291	-0.714	0.875
H14	-2.291	-0.714	-0.875
C15	-2.154	-2.683	0.000
H16	-1.738	-3.175	-0.882
H17	-1.738	-3.175	0.882
H18	-3.230	-2.860	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		1.0912	1.0903	1.0903	1.5256	2.1640	2.1640	2.7593	4.1983	4.3771	4.3771	5.4655	5.6190	5.6190	6.7323	6.9040	6.9040	7.6162
H2	1.0912		1.7648	1.7648	2.1635	2.5038	2.5038	3.7348	4.9670	5.0182	5.0182	6.3398	6.5490	6.5490	7.5044	7.5989	7.5989	8.4466
H3	1.0903	1.7648		1.7645	2.1716	3.0743	2.5175	2.9631	4.5308	4.9412	4.6153	5.6636	5.6049	5.8739	6.9968	7.3258	7.1103	7.8174
H4	1.0903	1.7648	1.7645		2.1716	2.5175	3.0743	2.9631	4.5308	4.6153	4.9412	5.6636	5.8739	5.6049	6.9968	7.1103	7.3258	7.8174
C5	1.5256	2.1635	2.1716	2.1716		1.0915	1.0915	1.8242	2.8039	2.9379	2.9379	4.2056	4.4996	4.4996	5.3411	5.4694	5.4694	6.2882
H6	2.1640	2.5038	3.0743	2.5175	1.0915		1.7644	2.4074	2.9373	2.6524	3.1859	4.3816	4.9119	4.5869	5.3518	5.2586	5.5465	6.3416
H7	2.1640	2.5038	2.5175	3.0743	1.0915	1.7644		2.4074	2.9373	3.1859	2.6524	4.3816	4.5869	4.9119	5.3518	5.5465	5.2586	6.3416
S8	2.7593	3.7348	2.9631	2.9631	1.8242	2.4074	2.4074		1.8238	2.4081	2.4081	2.7698	2.9281	2.9281	4.1682	4.5037	4.5037	4.9460
C9	4.1983	4.9670	4.5308	4.5308	2.8039	2.9373	2.9373	1.8238		1.0924	1.0924	1.5284	2.1511	2.1511	2.5417	2.8082	2.8082	3.4918
H10	4.3771	5.0182	4.9412	4.6153	2.9379	2.6524	3.1859	2.4081	1.0924		1.7653	2.1636	3.0591	2.5038	2.7874	2.6106	3.1508	3.7879
H11	4.3771	5.0182	4.6153	4.9412	2.9379	3.1859	2.6524	2.4081	1.0924	1.7653		2.1636	2.5038	3.0591	2.7874	3.1508	2.6106	3.7879
C12	5.4655	6.3398	5.6636	5.6636	4.2056	4.3816	4.3816	2.7698	1.5284	2.1636	2.1636		1.0926	1.0926	1.5297	2.1775	2.1775	2.1768
H13	5.6190	6.5490	5.6049	5.8739	4.4996	4.9119	4.5869	2.9281	2.1511	3.0591	2.5038	1.0926		1.7500	2.1590	3.0735	2.5222	2.5003
H14	5.6190	6.5490	5.8739	5.6049	4.4996	4.5869	4.9119	2.9281	2.1511	2.5038	3.0591	1.0926	1.7500		2.1590	2.5222	3.0735	2.5003
C15	6.7323	7.5044	6.9968	6.9968	5.3411	5.3518	5.3518	4.1682	2.5417	2.7874	2.7874	1.5297	2.1590	2.1590		1.0918	1.0918	1.0909
H16	6.9040	7.5989	7.3258	7.1103	5.4694	5.2586	5.5465	4.5037	2.8082	2.6106	3.1508	2.1775	3.0735	2.5222	1.0918		1.7630	1.7617
H17	6.9040	7.5989	7.1103	7.3258	5.4694	5.5465	5.2586	4.5037	2.8082	3.1508	2.6106	2.1775	2.5222	3.0735	1.0918	1.7630		1.7617
H18	7.6162	8.4466	7.8174	7.8174	6.2882	6.3416	6.3416	4.9460	3.4918	3.7879	3.7879	2.1768	2.5003	2.5003	1.0909	1.7617	1.7617

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	110.458	C1	C5	H7	110.458
C1	C5	S8	110.606	H2	C1	H3	107.991
H2	C1	H4	107.991	H2	C1	C5	110.434
H3	C1	H4	108.027	H3	C1	C5	111.136
H4	C1	C5	111.136	C5	S8	C9	100.461
H6	C5	H7	107.850	H6	C5	S8	108.697
H7	C5	S8	108.697	S8	C9	H10	108.734
S8	C9	H11	108.734	S8	C9	C12	111.128
C9	C12	H13	109.187	C9	C12	H14	109.187
C9	C12	C15	112.433	H10	C9	H11	107.802
H10	C9	C12	110.180	H11	C9	C12	110.180
C12	C15	H16	111.230	C12	C15	H17	111.230
C12	C15	H18	111.234	H13	C12	H14	106.423
H13	C12	C15	109.714	H14	C12	C15	109.714
H16	C15	H17	107.687	H16	C15	H18	107.639
H17	C15	H18	107.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.252
2	H	0.083
3	H	0.090
4	H	0.090
5	C	-0.129
6	H	0.088
7	H	0.088
8	S	-0.127
9	C	-0.125
10	H	0.084
11	H	0.084
12	C	-0.088
13	H	0.069
14	H	0.069
15	C	-0.262
16	H	0.076
17	H	0.076
18	H	0.087

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

	x	y	z	Total
	0.896	-1.208	0.000	1.504
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.590	2.305	0.000
y	2.305	-48.198	0.000
z	0.000	0.000	-48.306

Traceless
	x	y	z
x	3.662	2.305	0.000
y	2.305	-1.750	0.000
z	0.000	0.000	-1.912

Polar
3z²-r²	-3.824
x²-y²	3.608
xy	2.305
xz	0.000
yz	0.000

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

	x	y	z
x	13.983	2.719	0.000
y	2.719	13.804	0.000
z	0.000	0.000	9.934

<r²> (average value of r²) Å²

<r²>	355.277
(<r²>)^1/2	18.849

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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

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