CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-595.876117
Energy at 298.15K	-595.888703
Nuclear repulsion energy	298.686466

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3013	22.09
2	A'	3121	3011	33.50
3	A'	3048	2940	29.82
4	A'	3044	2936	27.78
5	A'	3043	2935	31.95
6	A'	3036	2928	40.90
7	A'	3031	2923	12.95
8	A'	1479	1426	5.16
9	A'	1473	1420	2.79
10	A'	1465	1413	1.09
11	A'	1458	1407	0.62
12	A'	1450	1399	7.20
13	A'	1388	1339	2.05
14	A'	1383	1334	3.38
15	A'	1355	1307	1.26
16	A'	1280	1234	14.31
17	A'	1230	1187	29.99
18	A'	1117	1077	2.45
19	A'	1069	1031	1.63
20	A'	1061	1023	0.59
21	A'	997	962	6.14
22	A'	912	880	2.83
23	A'	770	743	2.10
24	A'	694	669	1.02
25	A'	381	368	0.31
26	A'	300	289	0.54
27	A'	270	260	0.82
28	A'	104	100	0.30
29	A"	3133	3022	24.09
30	A"	3117	3006	55.56
31	A"	3096	2986	0.49
32	A"	3091	2982	13.26
33	A"	3075	2966	1.91
34	A"	1470	1418	7.63
35	A"	1461	1409	8.99
36	A"	1304	1258	0.31
37	A"	1248	1204	0.00
38	A"	1222	1179	0.02
39	A"	1050	1013	0.66
40	A"	1022	986	0.12
41	A"	858	827	0.03
42	A"	779	751	4.23
43	A"	737	711	2.80
44	A"	240	232	0.04
45	A"	236	227	0.07
46	A"	109	105	0.92
47	A"	61	59	0.55
48	A"	41	39	0.28

Unscaled Zero Point Vibrational Energy (zpe) 35213.4 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 33966.9 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 B3PW91/aug-cc-pVDZ

A	B	C
0.38288	0.03386	0.03205

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.381	2.278	0.000
H2	3.480	2.255	0.000
H3	2.052	2.831	0.890
H4	2.052	2.831	-0.890
C5	1.830	0.859	0.000
H6	2.171	0.312	-0.890
H7	2.171	0.312	0.890
S8	0.000	0.891	0.000
C9	-0.339	-0.905	0.000
H10	0.127	-1.353	-0.891
H11	0.127	-1.353	0.891
C12	-1.841	-1.167	0.000
H13	-2.292	-0.688	0.882
H14	-2.292	-0.688	-0.882
C15	-2.168	-2.659	0.000
H16	-1.756	-3.159	-0.888
H17	-1.756	-3.159	0.888
H18	-3.255	-2.822	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		1.0990	1.0984	1.0984	1.5221	2.1684	2.1684	2.7555	4.1868	4.3650	4.3650	5.4495	5.6042	5.6042	6.7131	6.8892	6.8892	7.6003
H2	1.0990		1.7783	1.7783	2.1615	2.5062	2.5062	3.7377	4.9569	5.0050	5.0050	6.3267	6.5384	6.5384	7.4865	7.5838	7.5838	8.4337
H3	1.0984	1.7783		1.7792	2.1753	3.0875	2.5227	2.9613	4.5245	4.9379	4.6059	5.6516	5.5906	5.8645	6.9819	7.3177	7.0984	7.8046
H4	1.0984	1.7783	1.7792		2.1753	2.5227	3.0875	2.9613	4.5245	4.6059	4.9379	5.6516	5.8645	5.5906	6.9819	7.0984	7.3177	7.8046
C5	1.5221	2.1615	2.1753	2.1753		1.0996	1.0996	1.8299	2.7956	2.9298	2.9298	4.1932	4.4898	4.4898	5.3253	5.4580	5.4580	6.2768
H6	2.1684	2.5062	3.0875	2.5227	1.0996		1.7808	2.4173	2.9285	2.6363	3.1815	4.3685	4.9053	4.5740	5.3339	5.2412	5.5348	6.3289
H7	2.1684	2.5062	2.5227	3.0875	1.0996	1.7808		2.4173	2.9285	3.1815	2.6363	4.3685	4.5740	4.9053	5.3339	5.5348	5.2412	6.3289
S8	2.7555	3.7377	2.9613	2.9613	1.8299	2.4173	2.4173		1.8275	2.4171	2.4171	2.7615	2.9192	2.9192	4.1594	4.5025	4.5025	4.9371
C9	4.1868	4.9569	4.5245	4.5245	2.7956	2.9285	2.9285	1.8275		1.1004	1.1004	1.5251	2.1539	2.1539	2.5341	2.8066	2.8066	3.4892
H10	4.3650	5.0050	4.9379	4.6059	2.9298	2.6363	3.1815	2.4171	1.1004		1.7812	2.1687	3.0719	2.5091	2.7871	2.6093	3.1580	3.7932
H11	4.3650	5.0050	4.6059	4.9379	2.9298	3.1815	2.6363	2.4171	1.1004	1.7812		2.1687	2.5091	3.0719	2.7871	3.1580	2.6093	3.7932
C12	5.4495	6.3267	5.6516	5.6516	4.1932	4.3685	4.3685	2.7615	1.5251	2.1687	2.1687		1.1003	1.1003	1.5270	2.1827	2.1827	2.1759
H13	5.6042	6.5384	5.5906	5.8645	4.4898	4.9053	4.5740	2.9192	2.1539	3.0719	2.5091	1.1003		1.7635	2.1631	3.0870	2.5292	2.5018
H14	5.6042	6.5384	5.8645	5.5906	4.4898	4.5740	4.9053	2.9192	2.1539	2.5091	3.0719	1.1003	1.7635		2.1631	2.5292	3.0870	2.5018
C15	6.7131	7.4865	6.9819	6.9819	5.3253	5.3339	5.3339	4.1594	2.5341	2.7871	2.7871	1.5270	2.1631	2.1631		1.0998	1.0998	1.0985
H16	6.8892	7.5838	7.3177	7.0984	5.4580	5.2412	5.5348	4.5025	2.8066	2.6093	3.1580	2.1827	3.0870	2.5292	1.0998		1.7767	1.7748
H17	6.8892	7.5838	7.0984	7.3177	5.4580	5.5348	5.2412	4.5025	2.8066	3.1580	2.6093	2.1827	2.5292	3.0870	1.0998	1.7767		1.7748
H18	7.6003	8.4337	7.8046	7.8046	6.2768	6.3289	6.3289	4.9371	3.4892	3.7932	3.7932	2.1759	2.5018	2.5018	1.0985	1.7748	1.7748

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	110.566	C1	C5	H7	110.566
C1	C5	S8	110.245	H2	C1	H3	108.050
H2	C1	H4	108.050	H2	C1	C5	110.059
H3	C1	H4	108.176	H3	C1	C5	111.194
H4	C1	C5	111.194	C5	S8	C9	99.701
H6	C5	H7	108.145	H6	C5	S8	108.626
H7	C5	S8	108.626	S8	C9	H10	108.734
S8	C9	H11	108.734	S8	C9	C12	110.589
C9	C12	H13	109.180	C9	C12	H14	109.180
C9	C12	C15	112.258	H10	C9	H11	108.057
H10	C9	C12	110.331	H11	C9	C12	110.331
C12	C15	H16	111.350	C12	C15	H17	111.350
C12	C15	H18	110.890	H13	C12	H14	106.518
H13	C12	C15	109.768	H14	C12	C15	109.768
H16	C15	H17	107.741	H16	C15	H18	107.667
H17	C15	H18	107.667

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.498
2	H	-0.126
3	H	-0.140
4	H	-0.140
5	C	0.343
6	H	-0.236
7	H	-0.236
8	S	0.214
9	C	0.182
10	H	-0.280
11	H	-0.280
12	C	0.785
13	H	-0.277
14	H	-0.277
15	C	0.436
16	H	-0.151
17	H	-0.151
18	H	-0.161

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

	x	y	z	Total
	0.951	-1.298	0.000	1.609
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.972	2.518	0.000
y	2.518	-47.872	0.000
z	0.000	0.000	-48.076

Traceless
	x	y	z
x	4.001	2.518	0.000
y	2.518	-1.848	0.000
z	0.000	0.000	-2.154

Polar
3z²-r²	-4.307
x²-y²	3.900
xy	2.518
xz	0.000
yz	0.000

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

	x	y	z
x	14.528	2.646	0.000
y	2.646	14.396	0.000
z	0.000	0.000	10.627

<r²> (average value of r²) Å²

<r²>	355.218
(<r²>)^1/2	18.847

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

using model chemistry: B3PW91/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: B3PW91/aug-cc-pVDZ

States and conformations

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