CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.829608
Energy at 298.15K	-595.841924
Nuclear repulsion energy	294.717633

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3024	3018	24.85
2	A'	3023	3017	39.71
3	A'	2963	2957	35.49
4	A'	2960	2955	30.83
5	A'	2959	2953	36.89
6	A'	2953	2947	39.86
7	A'	2947	2941	13.80
8	A'	1446	1443	3.38
9	A'	1439	1436	1.97
10	A'	1430	1427	1.07
11	A'	1422	1419	0.59
12	A'	1415	1412	6.29
13	A'	1352	1349	1.30
14	A'	1348	1345	2.16
15	A'	1310	1308	0.15
16	A'	1240	1238	14.48
17	A'	1194	1192	41.74
18	A'	1074	1072	1.97
19	A'	1022	1020	2.00
20	A'	1007	1005	0.19
21	A'	955	953	5.92
22	A'	873	871	2.44
23	A'	711	709	3.31
24	A'	635	633	2.22
25	A'	368	367	0.30
26	A'	284	283	0.56
27	A'	264	263	0.80
28	A'	101	101	0.28
29	A"	3036	3031	29.22
30	A"	3021	3015	68.03
31	A"	3003	2997	0.38
32	A"	2998	2993	13.03
33	A"	2982	2977	1.55
34	A"	1436	1433	6.39
35	A"	1426	1423	7.61
36	A"	1270	1267	0.33
37	A"	1215	1212	0.00
38	A"	1191	1189	0.06
39	A"	1019	1017	0.69
40	A"	990	989	0.04
41	A"	836	835	0.07
42	A"	760	759	3.52
43	A"	719	718	2.26
44	A"	229	228	0.02
45	A"	225	224	0.05
46	A"	101	101	0.82
47	A"	54	54	0.49
48	A"	35	35	0.26

Unscaled Zero Point Vibrational Energy (zpe) 34129.7 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 34064.8 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/aug-cc-pVDZ

A	B	C
0.37056	0.03292	0.03113

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.442	2.283	0.000
H2	3.548	2.239	0.000
H3	2.122	2.845	0.896
H4	2.122	2.845	-0.896
C5	1.864	0.858	0.000
H6	2.196	0.303	-0.897
H7	2.196	0.303	0.897
S8	0.000	0.913	0.000
C9	-0.359	-0.916	0.000
H10	0.110	-1.364	-0.897
H11	0.110	-1.364	0.897
C12	-1.877	-1.175	0.000
H13	-2.330	-0.694	0.888
H14	-2.330	-0.694	-0.888
C15	-2.212	-2.684	0.000
H16	-1.798	-3.187	-0.894
H17	-1.798	-3.187	0.894
H18	-3.306	-2.842	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		1.1062	1.1051	1.1051	1.5376	2.1877	2.1877	2.8006	4.2519	4.4205	4.4205	5.5332	5.6943	5.6943	6.8063	6.9790	6.9790	7.7009
H2	1.1062		1.7896	1.7896	2.1775	2.5260	2.5260	3.7877	5.0215	5.0599	5.0599	6.4099	6.6286	6.6286	7.5766	7.6699	7.6699	8.5316
H3	1.1051	1.7896		1.7912	2.1950	3.1118	2.5439	3.0067	4.5937	4.9976	4.6651	5.7410	5.6873	5.9604	7.0817	7.4139	7.1945	7.9123
H4	1.1051	1.7896	1.7912		2.1950	2.5439	3.1118	3.0067	4.5937	4.6651	4.9976	5.7410	5.9604	5.6873	7.0817	7.1945	7.4139	7.9123
C5	1.5376	2.1775	2.1950	2.1950		1.1057	1.1057	1.8651	2.8440	2.9694	2.9694	4.2582	4.5594	4.5594	5.3997	5.5299	5.5299	6.3576
H6	2.1877	2.5260	3.1118	2.5439	1.1057		1.7931	2.4494	2.9692	2.6699	3.2162	4.4249	4.9662	4.6345	5.3992	5.3044	5.5985	6.4003
H7	2.1877	2.5260	2.5439	3.1118	1.1057	1.7931		2.4494	2.9692	3.2162	2.6699	4.4249	4.6345	4.9662	5.3992	5.5985	5.3044	6.4003
S8	2.8006	3.7877	3.0067	3.0067	1.8651	2.4494	2.4494		1.8633	2.4490	2.4490	2.8075	2.9661	2.9661	4.2217	4.5654	4.5654	5.0023
C9	4.2519	5.0215	4.5937	4.5937	2.8440	2.9692	2.9692	1.8633		1.1065	1.1065	1.5404	2.1733	2.1733	2.5609	2.8340	2.8340	3.5206
H10	4.4205	5.0599	4.9976	4.6651	2.9694	2.6699	3.2162	2.4490	1.1065		1.7933	2.1883	3.0962	2.5302	2.8173	2.6397	3.1899	3.8285
H11	4.4205	5.0599	4.6651	4.9976	2.9694	3.2162	2.6699	2.4490	1.1065	1.7933		2.1883	2.5302	3.0962	2.8173	3.1899	2.6397	3.8285
C12	5.5332	6.4099	5.7410	5.7410	4.2582	4.4249	4.4249	2.8075	1.5404	2.1883	2.1883		1.1067	1.1067	1.5449	2.2033	2.2033	2.1951
H13	5.6943	6.6286	5.6873	5.9604	4.5594	4.9662	4.6345	2.9661	2.1733	3.0962	2.5302	1.1067		1.7758	2.1817	3.1105	2.5493	2.5205
H14	5.6943	6.6286	5.9604	5.6873	4.5594	4.6345	4.9662	2.9661	2.1733	2.5302	3.0962	1.1067	1.7758		2.1817	2.5493	3.1105	2.5205
C15	6.8063	7.5766	7.0817	7.0817	5.3997	5.3992	5.3992	4.2217	2.5609	2.8173	2.8173	1.5449	2.1817	2.1817		1.1067	1.1067	1.1055
H16	6.9790	7.6699	7.4139	7.1945	5.5299	5.3044	5.5985	4.5654	2.8340	2.6397	3.1899	2.2033	3.1105	2.5493	1.1067		1.7888	1.7867
H17	6.9790	7.6699	7.1945	7.4139	5.5299	5.5985	5.3044	4.5654	2.8340	3.1899	2.6397	2.2033	2.5493	3.1105	1.1067	1.7888		1.7867
H18	7.7009	8.5316	7.9123	7.9123	6.3576	6.4003	6.4003	5.0023	3.5206	3.8285	3.8285	2.1951	2.5205	2.5205	1.1055	1.7867	1.7867

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	110.648	C1	C5	H7	110.648
C1	C5	S8	110.411	H2	C1	H3	108.056
H2	C1	H4	108.056	H2	C1	C5	109.824
H3	C1	H4	108.270	H3	C1	C5	111.260
H4	C1	C5	111.260	C5	S8	C9	99.424
H6	C5	H7	108.359	H6	C5	S8	108.348
H7	C5	S8	108.348	S8	C9	H10	108.395
S8	C9	H11	108.395	S8	C9	C12	110.788
C9	C12	H13	109.273	C9	C12	H14	109.273
C9	C12	C15	112.203	H10	C9	H11	108.265
H10	C9	C12	110.459	H11	C9	C12	110.459
C12	C15	H16	111.319	C12	C15	H17	111.319
C12	C15	H18	110.740	H13	C12	H14	106.697
H13	C12	C15	109.620	H14	C12	C15	109.620
H16	C15	H17	107.834	H16	C15	H18	107.732
H17	C15	H18	107.732

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.982
2	H	-0.323
3	H	-0.325
4	H	-0.325
5	C	0.874
6	H	-0.444
7	H	-0.444
8	S	0.133
9	C	0.625
10	H	-0.488
11	H	-0.488
12	C	1.339
13	H	-0.501
14	H	-0.501
15	C	0.922
16	H	-0.339
17	H	-0.339
18	H	-0.358

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

	x	y	z	Total
	0.900	-1.266	0.000	1.553
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.176	2.435	0.000
y	2.435	-49.180	0.000
z	0.000	0.000	-49.240

Traceless
	x	y	z
x	4.034	2.435	0.000
y	2.435	-1.972	0.000
z	0.000	0.000	-2.062

Polar
3z²-r²	-4.123
x²-y²	4.004
xy	2.435
xz	0.000
yz	0.000

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

	x	y	z
x	15.595	2.930	0.000
y	2.930	15.359	0.000
z	0.000	0.000	11.229

<r²> (average value of r²) Å²

<r²>	365.318
(<r²>)^1/2	19.113

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

using model chemistry: BLYP/aug-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/aug-cc-pVDZ

States and conformations

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