CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/3-21G

	hartrees
Energy at 0K	-592.883556
Energy at 298.15K	-592.896202
Nuclear repulsion energy	295.415535

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 mPW1PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3009	16.08
2	A'	3148	3005	26.89
3	A'	3104	2963	11.72
4	A'	3097	2956	29.75
5	A'	3086	2945	1.25
6	A'	3078	2939	18.73
7	A'	3070	2931	21.42
8	A'	1571	1499	4.44
9	A'	1570	1499	10.33
10	A'	1555	1484	3.90
11	A'	1539	1469	2.70
12	A'	1529	1460	10.78
13	A'	1466	1400	8.25
14	A'	1465	1398	14.56
15	A'	1398	1334	1.37
16	A'	1334	1274	17.41
17	A'	1285	1227	28.80
18	A'	1147	1094	5.85
19	A'	1095	1045	12.82
20	A'	1052	1004	0.58
21	A'	1009	963	7.52
22	A'	925	883	5.39
23	A'	740	707	3.91
24	A'	657	628	2.89
25	A'	386	369	1.12
26	A'	295	281	0.96
27	A'	272	260	1.20
28	A'	101	96	0.43
29	A"	3177	3033	19.12
30	A"	3165	3022	42.76
31	A"	3150	3007	0.05
32	A"	3146	3003	8.29
33	A"	3120	2979	0.20
34	A"	1569	1498	11.20
35	A"	1562	1491	11.75
36	A"	1371	1309	0.05
37	A"	1311	1252	0.18
38	A"	1282	1224	0.13
39	A"	1096	1046	1.02
40	A"	1066	1018	0.99
41	A"	893	853	0.01
42	A"	814	777	10.60
43	A"	771	736	6.23
44	A"	250	239	0.05
45	A"	245	234	0.04
46	A"	115	109	1.17
47	A"	57	54	0.22
48	A"	34	33	0.45

Unscaled Zero Point Vibrational Energy (zpe) 36159.2 cm^-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 34517.5 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 mPW1PW91/3-21G

A	B	C
0.36621	0.03322	0.03136

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

Geometric Data calculated at mPW1PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.438	2.261	0.000
H2	3.533	2.242	0.000
H3	2.101	2.803	0.888
H4	2.101	2.803	-0.888
C5	1.890	0.836	0.000
H6	2.203	0.290	-0.893
H7	2.203	0.290	0.893
S8	0.000	0.915	0.000
C9	-0.366	-0.937	0.000
H10	0.088	-1.374	-0.894
H11	0.088	-1.374	0.894
C12	-1.879	-1.154	0.000
H13	-2.313	-0.673	0.884
H14	-2.313	-0.673	-0.884
C15	-2.215	-2.654	0.000
H16	-1.799	-3.142	-0.888
H17	-1.799	-3.142	0.888
H18	-3.299	-2.809	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		1.0952	1.0938	1.0938	1.5273	2.1769	2.1769	2.7851	4.2534	4.4195	4.4195	5.5049	5.6537	5.6537	6.7684	6.9237	6.9237	7.6563
H2	1.0952		1.7766	1.7766	2.1630	2.5253	2.5253	3.7742	5.0308	5.0732	5.0732	6.3896	6.5920	6.5920	7.5506	7.6295	7.6295	8.4963
H3	1.0938	1.7766		1.7759	2.1688	3.0822	2.5156	2.9608	4.5674	4.9669	4.6363	5.6822	5.6181	5.8910	7.0139	7.3286	7.1102	7.8382
H4	1.0938	1.7766	1.7759		2.1688	2.5156	3.0822	2.9608	4.5674	4.6363	4.9669	5.6822	5.8910	5.6181	7.0139	7.1102	7.3286	7.8382
C5	1.5273	2.1630	2.1688	2.1688		1.0927	1.0927	1.8913	2.8689	2.9875	2.9875	4.2620	4.5518	4.5518	5.3877	5.4971	5.4971	6.3406
H6	2.1769	2.5253	3.0822	2.5156	1.0927		1.7861	2.4581	2.9838	2.6906	3.2299	4.4214	4.9477	4.6174	5.3837	5.2722	5.5648	6.3774
H7	2.1769	2.5253	2.5156	3.0822	1.0927	1.7861		2.4581	2.9838	3.2299	2.6906	4.4214	4.6174	4.9477	5.3837	5.5648	5.2722	6.3774
S8	2.7851	3.7742	2.9608	2.9608	1.8913	2.4581	2.4581		1.8878	2.4587	2.4587	2.7951	2.9417	2.9417	4.2005	4.5261	4.5261	4.9749
C9	4.2534	5.0308	4.5674	4.5674	2.8689	2.9838	2.9838	1.8878		1.0937	1.0937	1.5289	2.1543	2.1543	2.5234	2.7757	2.7757	3.4793
H10	4.4195	5.0732	4.9669	4.6363	2.9875	2.6906	3.2299	2.4587	1.0937		1.7876	2.1725	3.0688	2.5012	2.7829	2.5865	3.1407	3.7858
H11	4.4195	5.0732	4.6363	4.9669	2.9875	3.2299	2.6906	2.4587	1.0937	1.7876		2.1725	2.5012	3.0688	2.7829	3.1407	2.5865	3.7858
C12	5.5049	6.3896	5.6822	5.6822	4.2620	4.4214	4.4214	2.7951	1.5289	2.1725	2.1725		1.0957	1.0957	1.5372	2.1790	2.1790	2.1803
H13	5.6537	6.5920	5.6181	5.8910	4.5518	4.9477	4.6174	2.9417	2.1543	3.0688	2.5012	1.0957		1.7686	2.1712	3.0821	2.5217	2.5130
H14	5.6537	6.5920	5.8910	5.6181	4.5518	4.6174	4.9477	2.9417	2.1543	2.5012	3.0688	1.0957	1.7686		2.1712	2.5217	3.0821	2.5130
C15	6.7684	7.5506	7.0139	7.0139	5.3877	5.3837	5.3837	4.2005	2.5234	2.7829	2.7829	1.5372	2.1712	2.1712		1.0953	1.0953	1.0946
H16	6.9237	7.6295	7.3286	7.1102	5.4971	5.2722	5.5648	4.5261	2.7757	2.5865	3.1407	2.1790	3.0821	2.5217	1.0953		1.7756	1.7744
H17	6.9237	7.6295	7.1102	7.3286	5.4971	5.5648	5.2722	4.5261	2.7757	3.1407	2.5865	2.1790	2.5217	3.0821	1.0953	1.7756		1.7744
H18	7.6563	8.4963	7.8382	7.8382	6.3406	6.3774	6.3774	4.9749	3.4793	3.7858	3.7858	2.1803	2.5130	2.5130	1.0946	1.7744	1.7744

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	111.302	C1	C5	H7	111.302
C1	C5	S8	108.649	H2	C1	H3	108.505
H2	C1	H4	108.505	H2	C1	C5	110.041
H3	C1	H4	108.545	H3	C1	C5	110.591
H4	C1	C5	110.591	C5	S8	C9	98.776
H6	C5	H7	109.632	H6	C5	S8	107.915
H7	C5	S8	107.915	S8	C9	H10	108.132
S8	C9	H11	108.132	S8	C9	C12	109.331
C9	C12	H13	109.221	C9	C12	H14	109.221
C9	C12	C15	110.768	H10	C9	H11	109.621
H10	C9	C12	110.773	H11	C9	C12	110.773
C12	C15	H16	110.612	C12	C15	H17	110.612
C12	C15	H18	110.759	H13	C12	H14	107.626
H13	C12	C15	109.971	H14	C12	C15	109.971
H16	C15	H17	108.293	H16	C15	H18	108.236
H17	C15	H18	108.236

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.635
2	H	0.225
3	H	0.235
4	H	0.235
5	C	-0.684
6	H	0.248
7	H	0.248
8	S	0.261
9	C	-0.669
10	H	0.244
11	H	0.244
12	C	-0.450
13	H	0.237
14	H	0.237
15	C	-0.622
16	H	0.214
17	H	0.214
18	H	0.221

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

	x	y	z	Total
	1.093	-1.531	0.000	1.881
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.208	2.929	0.000
y	2.929	-47.181	0.000
z	0.000	0.000	-47.916

Traceless
	x	y	z
x	4.340	2.929	0.000
y	2.929	-1.619	0.000
z	0.000	0.000	-2.721

Polar
3z²-r²	-5.443
x²-y²	3.972
xy	2.929
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>	361.326
(<r²>)^1/2	19.009

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

using model chemistry: mPW1PW91/3-21G

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: mPW1PW91/3-21G

States and conformations

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