CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-595.942502
Energy at 298.15K	-595.955133
Nuclear repulsion energy	300.012471

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	2991	22.00
2	A'	3107	2988	32.35
3	A'	3040	2923	21.13
4	A'	3039	2923	40.59
5	A'	3035	2919	32.13
6	A'	3032	2915	24.70
7	A'	3025	2908	15.85
8	A'	1502	1444	5.81
9	A'	1497	1439	2.93
10	A'	1487	1430	0.68
11	A'	1482	1425	0.84
12	A'	1473	1417	7.59
13	A'	1407	1353	2.16
14	A'	1403	1349	3.78
15	A'	1368	1316	0.41
16	A'	1295	1245	14.24
17	A'	1246	1198	27.27
18	A'	1121	1078	2.72
19	A'	1067	1026	4.05
20	A'	1057	1017	0.17
21	A'	998	960	5.33
22	A'	911	876	2.40
23	A'	774	744	1.50
24	A'	698	671	0.58
25	A'	379	365	0.28
26	A'	299	288	0.49
27	A'	268	258	0.80
28	A'	103	99	0.28
29	A"	3118	2999	23.96
30	A"	3104	2985	53.75
31	A"	3081	2963	2.23
32	A"	3075	2957	15.31
33	A"	3059	2941	1.57
34	A"	1493	1436	7.68
35	A"	1485	1428	8.90
36	A"	1318	1267	0.22
37	A"	1261	1213	0.01
38	A"	1236	1189	0.02
39	A"	1061	1020	0.92
40	A"	1034	995	0.14
41	A"	866	833	0.02
42	A"	787	757	4.58
43	A"	745	717	3.22
44	A"	241	232	0.02
45	A"	235	226	0.12
46	A"	114	110	0.89
47	A"	67	65	0.53
48	A"	43	41	0.27

Unscaled Zero Point Vibrational Energy (zpe) 35323.7 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 33967.2 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 B3PW91/cc-pVTZ

A	B	C
0.38934	0.03410	0.03229

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.349	2.292	0.000
H2	3.441	2.291	0.000
H3	2.012	2.838	0.883
H4	2.012	2.838	-0.883
C5	1.820	0.869	0.000
H6	2.167	0.329	-0.884
H7	2.167	0.329	0.884
S8	0.000	0.881	0.000
C9	-0.329	-0.907	0.000
H10	0.136	-1.351	-0.884
H11	0.136	-1.351	0.884
C12	-1.827	-1.172	0.000
H13	-2.277	-0.695	0.875
H14	-2.277	-0.695	-0.875
C15	-2.149	-2.661	0.000
H16	-1.737	-3.157	-0.882
H17	-1.737	-3.157	0.882
H18	-3.228	-2.829	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		1.0918	1.0912	1.0912	1.5186	2.1608	2.1608	2.7409	4.1723	4.3541	4.3541	5.4265	5.5760	5.5760	6.6916	6.8681	6.8681	7.5719
H2	1.0918		1.7664	1.7664	2.1562	2.5004	2.5004	3.7188	4.9433	4.9971	4.9971	6.3045	6.5095	6.5095	7.4683	7.5675	7.5675	8.4075
H3	1.0912	1.7664		1.7655	2.1665	3.0725	2.5138	2.9430	4.5040	4.9189	4.5906	5.6219	5.5571	5.8286	6.9530	7.2879	7.0710	7.7689
H4	1.0912	1.7664	1.7655		2.1665	2.5138	3.0725	2.9430	4.5040	4.5906	4.9189	5.6219	5.8286	5.5571	6.9530	7.0710	7.2879	7.7689
C5	1.5186	2.1562	2.1665	2.1665		1.0923	1.0923	1.8199	2.7877	2.9237	2.9237	4.1795	4.4715	4.4715	5.3121	5.4441	5.4441	6.2574
H6	2.1608	2.5004	3.0725	2.5138	1.0923		1.7676	2.4044	2.9220	2.6362	3.1741	4.3576	4.8876	4.5601	5.3249	5.2339	5.5237	6.3134
H7	2.1608	2.5004	2.5138	3.0725	1.0923	1.7676		2.4044	2.9220	3.1741	2.6362	4.3576	4.5601	4.8876	5.3249	5.5237	5.2339	6.3134
S8	2.7409	3.7188	2.9430	2.9430	1.8199	2.4044	2.4044		1.8175	2.4046	2.4046	2.7483	2.9039	2.9039	4.1430	4.4829	4.4829	4.9173
C9	4.1723	4.9433	4.5040	4.5040	2.7877	2.9220	2.9220	1.8175		1.0933	1.0933	1.5217	2.1458	2.1458	2.5283	2.7970	2.7970	3.4783
H10	4.3541	4.9971	4.9189	4.5906	2.9237	2.6362	3.1741	2.4046	1.0933		1.7684	2.1605	3.0572	2.5001	2.7785	2.6015	3.1443	3.7789
H11	4.3541	4.9971	4.5906	4.9189	2.9237	3.1741	2.6362	2.4046	1.0933	1.7684		2.1605	2.5001	3.0572	2.7785	3.1443	2.6015	3.7789
C12	5.4265	6.3045	5.6219	5.6219	4.1795	4.3576	4.3576	2.7483	1.5217	2.1605	2.1605		1.0935	1.0935	1.5234	2.1736	2.1736	2.1694
H13	5.5760	6.5095	5.5571	5.8286	4.4715	4.8876	4.5601	2.9039	2.1458	3.0572	2.5001	1.0935		1.7507	2.1557	3.0722	2.5200	2.4947
H14	5.5760	6.5095	5.8286	5.5571	4.4715	4.5601	4.8876	2.9039	2.1458	2.5001	3.0572	1.0935	1.7507		2.1557	2.5200	3.0722	2.4947
C15	6.6916	7.4683	6.9530	6.9530	5.3121	5.3249	5.3249	4.1430	2.5283	2.7785	2.7785	1.5234	2.1557	2.1557		1.0925	1.0925	1.0914
H16	6.8681	7.5675	7.2879	7.0710	5.4441	5.2339	5.5237	4.4829	2.7970	2.6015	3.1443	2.1736	3.0722	2.5200	1.0925		1.7639	1.7629
H17	6.8681	7.5675	7.0710	7.2879	5.4441	5.5237	5.2339	4.4829	2.7970	3.1443	2.6015	2.1736	2.5200	3.0722	1.0925	1.7639		1.7629
H18	7.5719	8.4075	7.7689	7.7689	6.2574	6.3134	6.3134	4.9173	3.4783	3.7789	3.7789	2.1694	2.4947	2.4947	1.0914	1.7629	1.7629

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	110.643	C1	C5	H7	110.643
C1	C5	S8	110.043	H2	C1	H3	108.031
H2	C1	H4	108.031	H2	C1	C5	110.313
H3	C1	H4	107.998	H3	C1	C5	111.172
H4	C1	C5	111.172	C5	S8	C9	100.061
H6	C5	H7	108.014	H6	C5	S8	108.717
H7	C5	S8	108.717	S8	C9	H10	108.841
S8	C9	H11	108.841	S8	C9	C12	110.467
C9	C12	H13	109.182	C9	C12	H14	109.182
C9	C12	C15	112.256	H10	C9	H11	107.943
H10	C9	C12	110.343	H11	C9	C12	110.343
C12	C15	H16	111.322	C12	C15	H17	111.322
C12	C15	H18	111.055	H13	C12	H14	106.365
H13	C12	C15	109.839	H14	C12	C15	109.839
H16	C15	H17	107.657	H16	C15	H18	107.652
H17	C15	H18	107.652

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.284
2	H	0.094
3	H	0.100
4	H	0.100
5	C	-0.158
6	H	0.098
7	H	0.098
8	S	-0.112
9	C	-0.142
10	H	0.095
11	H	0.095
12	C	-0.168
13	H	0.097
14	H	0.097
15	C	-0.283
16	H	0.088
17	H	0.088
18	H	0.096

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

	x	y	z	Total
	0.925	-1.240	0.000	1.547
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.855	2.402	0.000
y	2.402	-47.461	0.000
z	0.000	0.000	-47.701

Traceless
	x	y	z
x	3.726	2.402	0.000
y	2.402	-1.683	0.000
z	0.000	0.000	-2.043

Polar
3z²-r²	-4.087
x²-y²	3.606
xy	2.402
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>	352.563
(<r²>)^1/2	18.777

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

using model chemistry: B3PW91/cc-pVTZ

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/cc-pVTZ

States and conformations

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