CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-595.805733
Energy at 298.15K	-595.818122
Nuclear repulsion energy	294.667999

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3021	3026	25.31
2	A'	3019	3023	37.78
3	A'	2955	2960	29.79
4	A'	2949	2954	48.21
5	A'	2947	2952	23.24
6	A'	2944	2949	31.22
7	A'	2933	2938	21.12
8	A'	1443	1445	1.80
9	A'	1438	1440	1.20
10	A'	1427	1429	0.51
11	A'	1422	1424	0.61
12	A'	1415	1417	5.96
13	A'	1358	1361	0.53
14	A'	1353	1355	0.46
15	A'	1317	1319	0.23
16	A'	1242	1244	16.60
17	A'	1194	1196	57.14
18	A'	1079	1081	2.05
19	A'	1027	1029	2.70
20	A'	1013	1014	0.12
21	A'	960	962	5.40
22	A'	879	880	2.01
23	A'	715	716	3.22
24	A'	638	639	2.13
25	A'	367	368	0.33
26	A'	284	285	0.49
27	A'	262	263	0.72
28	A'	101	101	0.25
29	A"	3031	3036	31.08
30	A"	3014	3019	63.80
31	A"	2989	2994	3.18
32	A"	2984	2989	29.22
33	A"	2967	2972	2.43
34	A"	1431	1433	5.19
35	A"	1422	1424	6.09
36	A"	1274	1276	0.17
37	A"	1214	1216	0.07
38	A"	1192	1194	0.01
39	A"	1019	1020	1.03
40	A"	988	990	0.13
41	A"	839	841	0.02
42	A"	767	768	4.46
43	A"	735	737	2.51
44	A"	243	244	0.00
45	A"	237	237	0.09
46	A"	111	111	0.69
47	A"	60	60	0.27
48	A"	39	39	0.17

Unscaled Zero Point Vibrational Energy (zpe) 34128.6 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 34183.2 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/cc-pVDZ

A	B	C
0.37001	0.03296	0.03117

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.439	2.282	0.000
H2	3.548	2.247	0.000
H3	2.115	2.848	0.897
H4	2.115	2.848	-0.897
C5	1.863	0.857	0.000
H6	2.197	0.296	-0.898
H7	2.197	0.296	0.898
S8	0.000	0.912	0.000
C9	-0.357	-0.915	0.000
H10	0.117	-1.366	-0.898
H11	0.117	-1.366	0.898
C12	-1.875	-1.175	0.000
H13	-2.329	-0.689	0.890
H14	-2.329	-0.689	-0.890
C15	-2.211	-2.681	0.000
H16	-1.796	-3.190	-0.896
H17	-1.796	-3.190	0.896
H18	-3.308	-2.844	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		1.1097	1.1090	1.1090	1.5367	2.1931	2.1931	2.7975	4.2467	4.4169	4.4169	5.5286	5.6882	5.6882	6.8013	6.9767	6.9767	7.7013
H2	1.1097		1.7943	1.7943	2.1844	2.5377	2.5377	3.7910	5.0244	5.0633	5.0633	6.4129	6.6300	6.6300	7.5801	7.6758	7.6758	8.5400
H3	1.1090	1.7943		1.7938	2.1978	3.1211	2.5533	3.0042	4.5902	4.9974	4.6640	5.7368	5.6798	5.9542	7.0775	7.4134	7.1934	7.9130
H4	1.1090	1.7943	1.7938		2.1978	2.5533	3.1211	3.0042	4.5902	4.6640	4.9974	5.7368	5.9542	5.6798	7.0775	7.1934	7.4134	7.9130
C5	1.5367	2.1844	2.1978	2.1978		1.1104	1.1104	1.8637	2.8402	2.9665	2.9665	4.2550	4.5561	4.5561	5.3963	5.5286	5.5286	6.3594
H6	2.1931	2.5377	3.1211	2.5533	1.1104		1.7959	2.4519	2.9652	2.6625	3.2116	4.4218	4.9652	4.6321	5.3945	5.3000	5.5952	6.4009
H7	2.1931	2.5377	2.5533	3.1211	1.1104	1.7959		2.4519	2.9652	3.2116	2.6625	4.4218	4.6321	4.9652	5.3945	5.5952	5.3000	6.4009
S8	2.7975	3.7910	3.0042	3.0042	1.8637	2.4519	2.4519		1.8611	2.4518	2.4518	2.8059	2.9632	2.9632	4.2190	4.5661	4.5661	5.0054
C9	4.2467	5.0244	4.5902	4.5902	2.8402	2.9652	2.9652	1.8611		1.1113	1.1113	1.5407	2.1759	2.1759	2.5612	2.8370	2.8370	3.5263
H10	4.4169	5.0633	4.9974	4.6640	2.9665	2.6625	3.2116	2.4518	1.1113		1.7960	2.1936	3.1050	2.5385	2.8205	2.6424	3.1937	3.8369
H11	4.4169	5.0633	4.6640	4.9974	2.9665	3.2116	2.6625	2.4518	1.1113	1.7960		2.1936	2.5385	3.1050	2.8205	3.1937	2.6424	3.8369
C12	5.5286	6.4129	5.7368	5.7368	4.2550	4.4218	4.4218	2.8059	1.5407	2.1936	2.1936		1.1113	1.1113	1.5430	2.2059	2.2059	2.1998
H13	5.6882	6.6300	5.6798	5.9542	4.5561	4.9652	4.6321	2.9632	2.1759	3.1050	2.5385	1.1113		1.7798	2.1854	3.1188	2.5570	2.5291
H14	5.6882	6.6300	5.9542	5.6798	4.5561	4.6321	4.9652	2.9632	2.1759	2.5385	3.1050	1.1113	1.7798		2.1854	2.5570	3.1188	2.5291
C15	6.8013	7.5801	7.0775	7.0775	5.3963	5.3945	5.3945	4.2190	2.5612	2.8205	2.8205	1.5430	2.1854	2.1854		1.1104	1.1104	1.1090
H16	6.9767	7.6758	7.4134	7.1934	5.5286	5.3000	5.5952	4.5661	2.8370	2.6424	3.1937	2.2059	3.1188	2.5570	1.1104		1.7914	1.7912
H17	6.9767	7.6758	7.1934	7.4134	5.5286	5.5952	5.3000	4.5661	2.8370	3.1937	2.6424	2.2059	2.5570	3.1188	1.1104	1.7914		1.7912
H18	7.7013	8.5400	7.9130	7.9130	6.3594	6.4009	6.4009	5.0054	3.5263	3.8369	3.8369	2.1998	2.5291	2.5291	1.1090	1.7912	1.7912

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	110.855	C1	C5	H7	110.855
C1	C5	S8	110.338	H2	C1	H3	107.950
H2	C1	H4	107.950	H2	C1	C5	110.218
H3	C1	H4	107.951	H3	C1	C5	111.318
H4	C1	C5	111.318	C5	S8	C9	99.372
H6	C5	H7	107.934	H6	C5	S8	108.383
H7	C5	S8	108.383	S8	C9	H10	108.501
S8	C9	H11	108.501	S8	C9	C12	110.790
C9	C12	H13	109.194	C9	C12	H14	109.194
C9	C12	C15	112.315	H10	C9	H11	107.817
H10	C9	C12	110.570	H11	C9	C12	110.570
C12	C15	H16	111.427	C12	C15	H17	111.427
C12	C15	H18	111.036	H13	C12	H14	106.415
H13	C12	C15	109.772	H14	C12	C15	109.772
H16	C15	H17	107.530	H16	C15	H18	107.614
H17	C15	H18	107.614

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.020
2	H	0.010
3	H	0.022
4	H	0.022
5	C	-0.098
6	H	0.029
7	H	0.029
8	S	-0.063
9	C	-0.073
10	H	0.024
11	H	0.024
12	C	0.007
13	H	0.007
14	H	0.007
15	C	0.013
16	H	0.008
17	H	0.008
18	H	0.005

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

	x	y	z	Total
	0.810	-1.116	0.000	1.379
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.331	2.220	0.000
y	2.220	-47.662	0.000
z	0.000	0.000	-48.251

Traceless
	x	y	z
x	3.625	2.220	0.000
y	2.220	-1.371	0.000
z	0.000	0.000	-2.254

Polar
3z²-r²	-4.509
x²-y²	3.331
xy	2.220
xz	0.000
yz	0.000

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

	x	y	z
x	13.462	2.864	0.000
y	2.864	12.952	0.000
z	0.000	0.000	8.910

<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: BLYP/cc-pVDZ

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/cc-pVDZ

States and conformations

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