CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-595.815073
Energy at 298.15K	-595.827461
Nuclear repulsion energy	294.770760

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3029	3013	28.83
2	A'	3025	3009	42.04
3	A'	2966	2950	33.80
4	A'	2962	2947	45.87
5	A'	2960	2944	42.73
6	A'	2957	2941	32.25
7	A'	2949	2933	15.10
8	A'	1475	1467	4.53
9	A'	1473	1465	3.09
10	A'	1462	1454	1.17
11	A'	1455	1448	1.19
12	A'	1448	1440	8.52
13	A'	1379	1371	1.21
14	A'	1377	1369	2.79
15	A'	1333	1326	0.69
16	A'	1267	1261	21.63
17	A'	1221	1214	47.73
18	A'	1082	1076	2.58
19	A'	1031	1026	4.33
20	A'	1003	997	0.23
21	A'	956	951	5.13
22	A'	874	869	2.24
23	A'	715	711	2.53
24	A'	637	634	1.83
25	A'	369	367	0.32
26	A'	284	282	0.68
27	A'	264	262	0.96
28	A'	101	101	0.29
29	A"	3042	3026	31.02
30	A"	3024	3008	70.40
31	A"	3004	2988	0.11
32	A"	2999	2983	19.11
33	A"	2983	2967	0.90
34	A"	1468	1461	8.26
35	A"	1460	1453	9.72
36	A"	1286	1279	0.47
37	A"	1229	1222	0.01
38	A"	1206	1200	0.03
39	A"	1035	1029	0.90
40	A"	1008	1002	0.08
41	A"	850	845	0.11
42	A"	773	769	4.36
43	A"	734	730	2.66
44	A"	239	238	0.01
45	A"	235	234	0.04
46	A"	111	110	0.86
47	A"	61	60	0.45
48	A"	38	38	0.26

Unscaled Zero Point Vibrational Energy (zpe) 34417.2 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 34234.8 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 BLYP/6-31+G**

A	B	C
0.37319	0.03285	0.03109

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.430	2.300	0.000
H2	3.532	2.268	0.000
H3	2.105	2.859	0.892
H4	2.105	2.859	-0.892
C5	1.863	0.869	0.000
H6	2.203	0.318	-0.893
H7	2.203	0.318	0.893
S8	0.000	0.908	0.000
C9	-0.354	-0.918	0.000
H10	0.113	-1.368	-0.893
H11	0.113	-1.368	0.893
C12	-1.874	-1.183	0.000
H13	-2.327	-0.704	0.886
H14	-2.327	-0.704	-0.886
C15	-2.205	-2.694	0.000
H16	-1.792	-3.196	-0.891
H17	-1.792	-3.196	0.891
H18	-3.296	-2.856	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		1.1029	1.1018	1.1018	1.5393	2.1857	2.1857	2.8000	4.2551	4.4294	4.4294	5.5366	5.6954	5.6954	6.8132	6.9868	6.9868	7.7048
H2	1.1029		1.7836	1.7836	2.1783	2.5238	2.5238	3.7850	5.0256	5.0707	5.0707	6.4140	6.6297	6.6297	7.5855	7.6807	7.6807	8.5369
H3	1.1018	1.7836		1.7843	2.1946	3.1071	2.5429	3.0055	4.5947	5.0026	4.6731	5.7419	5.6871	5.9585	7.0858	7.4179	7.2004	7.9137
H4	1.1018	1.7836	1.7843		2.1946	2.5429	3.1071	3.0055	4.5947	4.6731	5.0026	5.7419	5.9585	5.6871	7.0858	7.2004	7.4179	7.9137
C5	1.5393	2.1783	2.1946	2.1946		1.1030	1.1030	1.8635	2.8474	2.9772	2.9772	4.2632	4.5624	4.5624	5.4075	5.5380	5.5380	6.3628
H6	2.1857	2.5238	3.1071	2.5429	1.1030		1.7866	2.4491	2.9769	2.6850	3.2252	4.4350	4.9727	4.6436	5.4128	5.3198	5.6111	6.4112
H7	2.1857	2.5238	2.5429	3.1071	1.1030	1.7866		2.4491	2.9769	3.2252	2.6850	4.4350	4.6436	4.9727	5.4128	5.6111	5.3198	6.4112
S8	2.8000	3.7850	3.0055	3.0055	1.8635	2.4491	2.4491		1.8607	2.4482	2.4482	2.8083	2.9666	2.9666	4.2235	4.5660	4.5660	5.0032
C9	4.2551	5.0256	4.5947	4.5947	2.8474	2.9769	2.9769	1.8607		1.1039	1.1039	1.5429	2.1734	2.1734	2.5651	2.8369	2.8369	3.5226
H10	4.4294	5.0707	5.0026	4.6731	2.9772	2.6850	3.2252	2.4482	1.1039		1.7869	2.1863	3.0919	2.5288	2.8161	2.6397	3.1863	3.8251
H11	4.4294	5.0707	4.6731	5.0026	2.9772	3.2252	2.6850	2.4482	1.1039	1.7869		2.1863	2.5288	3.0919	2.8161	3.1863	2.6397	3.8251
C12	5.5366	6.4140	5.7419	5.7419	4.2632	4.4350	4.4350	2.8083	1.5429	2.1863	2.1863		1.1041	1.1041	1.5462	2.2024	2.2024	2.1953
H13	5.6954	6.6297	5.6871	5.9585	4.5624	4.9727	4.6436	2.9666	2.1734	3.0919	2.5288	1.1041		1.7712	2.1808	3.1065	2.5483	2.5202
H14	5.6954	6.6297	5.9585	5.6871	4.5624	4.6436	4.9727	2.9666	2.1734	2.5288	3.0919	1.1041	1.7712		2.1808	2.5483	3.1065	2.5202
C15	6.8132	7.5855	7.0858	7.0858	5.4075	5.4128	5.4128	4.2235	2.5651	2.8161	2.8161	1.5462	2.1808	2.1808		1.1034	1.1034	1.1024
H16	6.9868	7.6807	7.4179	7.2004	5.5380	5.3198	5.6111	4.5660	2.8369	2.6397	3.1863	2.2024	3.1065	2.5483	1.1034		1.7822	1.7810
H17	6.9868	7.6807	7.2004	7.4179	5.5380	5.6111	5.3198	4.5660	2.8369	3.1863	2.6397	2.2024	2.5483	3.1065	1.1034	1.7822		1.7810
H18	7.7048	8.5369	7.9137	7.9137	6.3628	6.4112	6.4112	5.0032	3.5226	3.8251	3.8251	2.1953	2.5202	2.5202	1.1024	1.7810	1.7810

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	110.537	C1	C5	H7	110.537
C1	C5	S8	110.382	H2	C1	H3	107.998
H2	C1	H4	107.998	H2	C1	C5	109.962
H3	C1	H4	108.142	H3	C1	C5	111.309
H4	C1	C5	111.309	C5	S8	C9	99.739
H6	C5	H7	108.174	H6	C5	S8	108.570
H7	C5	S8	108.570	S8	C9	H10	108.637
S8	C9	H11	108.637	S8	C9	C12	110.852
C9	C12	H13	109.264	C9	C12	H14	109.264
C9	C12	C15	112.272	H10	C9	H11	108.071
H10	C9	C12	110.285	H11	C9	C12	110.285
C12	C15	H16	111.353	C12	C15	H17	111.353
C12	C15	H18	110.850	H13	C12	H14	106.655
H13	C12	C15	109.612	H14	C12	C15	109.612
H16	C15	H17	107.727	H16	C15	H18	107.693
H17	C15	H18	107.693

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.655
2	H	0.150
3	H	0.163
4	H	0.163
5	C	-0.137
6	H	0.166
7	H	0.166
8	S	0.010
9	C	-0.290
10	H	0.162
11	H	0.162
12	C	-0.174
13	H	0.154
14	H	0.154
15	C	-0.632
16	H	0.146
17	H	0.146
18	H	0.148

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

	x	y	z	Total
	0.973	-1.334	0.000	1.651
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.961	2.595	0.000
y	2.595	-48.943	0.000
z	0.000	0.000	-49.293

Traceless
	x	y	z
x	4.157	2.595	0.000
y	2.595	-1.816	0.000
z	0.000	0.000	-2.341

Polar
3z²-r²	-4.682
x²-y²	3.982
xy	2.595
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	365.659
(<r²>)^1/2	19.122

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

using model chemistry: BLYP/6-31+G**

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: BLYP/6-31+G**

States and conformations

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