CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-595.850156
Energy at 298.15K	-595.862576
HF Energy	-595.850156
Nuclear repulsion energy	297.370601

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3014	30.80
2	A'	3061	3008	44.41
3	A'	2991	2940	37.47
4	A'	2990	2939	40.94
5	A'	2984	2933	43.25
6	A'	2980	2929	45.87
7	A'	2973	2922	19.96
8	A'	1484	1458	4.56
9	A'	1482	1456	3.00
10	A'	1471	1445	1.07
11	A'	1465	1440	1.20
12	A'	1457	1432	8.42
13	A'	1389	1365	1.71
14	A'	1386	1362	3.41
15	A'	1348	1325	1.27
16	A'	1284	1261	20.03
17	A'	1235	1214	42.47
18	A'	1098	1079	2.66
19	A'	1046	1028	4.30
20	A'	1026	1009	0.21
21	A'	974	957	5.19
22	A'	890	875	2.77
23	A'	738	725	2.31
24	A'	662	651	1.41
25	A'	379	372	0.34
26	A'	295	290	0.72
27	A'	270	266	0.97
28	A'	102	100	0.30
29	A"	3077	3024	32.81
30	A"	3059	3006	73.33
31	A"	3035	2983	2.10
32	A"	3030	2978	19.12
33	A"	3015	2963	3.89
34	A"	1478	1452	8.37
35	A"	1470	1444	9.65
36	A"	1299	1277	0.44
37	A"	1241	1220	0.00
38	A"	1218	1197	0.03
39	A"	1051	1033	0.89
40	A"	1022	1005	0.10
41	A"	858	843	0.09
42	A"	780	767	4.53
43	A"	739	726	2.70
44	A"	242	238	0.05
45	A"	236	231	0.02
46	A"	107	105	0.99
47	A"	42	41	0.46
48	A"	27	26	0.19

Unscaled Zero Point Vibrational Energy (zpe) 34774.4 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 34176.3 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 B97D3/6-31+G**

A	B	C
0.37521	0.03360	0.03176

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.419	2.261	0.000
H2	3.517	2.219	0.000
H3	2.098	2.820	0.889
H4	2.098	2.820	-0.889
C5	1.839	0.844	0.000
H6	2.173	0.290	-0.890
H7	2.173	0.290	0.890
S8	0.000	0.906	0.000
C9	-0.352	-0.900	0.000
H10	0.112	-1.351	-0.890
H11	0.112	-1.351	0.890
C12	-1.863	-1.161	0.000
H13	-2.314	-0.682	0.883
H14	-2.314	-0.682	-0.883
C15	-2.185	-2.663	0.000
H16	-1.767	-3.159	-0.888
H17	-1.767	-3.159	0.888
H18	-3.270	-2.833	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		1.0991	1.0982	1.0982	1.5310	2.1762	2.1762	2.7726	4.2033	4.3773	4.3773	5.4812	5.6427	5.6427	6.7407	6.9050	6.9050	7.6364
H2	1.0991		1.7792	1.7792	2.1692	2.5136	2.5136	3.7542	4.9696	5.0132	5.0132	6.3537	6.5724	6.5724	7.5061	7.5910	7.5910	8.4611
H3	1.0982	1.7792		1.7789	2.1821	3.0935	2.5303	2.9760	4.5418	4.9504	4.6194	5.6856	5.6329	5.9051	7.0137	7.3373	7.1186	7.8463
H4	1.0982	1.7792	1.7789		2.1821	2.5303	3.0935	2.9760	4.5418	4.6194	4.9504	5.6856	5.9051	5.6329	7.0137	7.1186	7.3373	7.8463
C5	1.5310	2.1692	2.1821	2.1821		1.1000	1.1000	1.8404	2.8006	2.9317	2.9317	4.2105	4.5120	4.5120	5.3377	5.4601	5.4601	6.2951
H6	2.1762	2.5136	3.0935	2.5303	1.1000		1.7802	2.4275	2.9301	2.6349	3.1800	4.3805	4.9215	4.5910	5.3388	5.2360	5.5298	6.3385
H7	2.1762	2.5136	2.5303	3.0935	1.1000	1.7802		2.4275	2.9301	3.1800	2.6349	4.3805	4.5910	4.9215	5.3388	5.5298	5.2360	6.3385
S8	2.7726	3.7542	2.9760	2.9760	1.8404	2.4275	2.4275		1.8393	2.4284	2.4284	2.7824	2.9420	2.9420	4.1842	4.5197	4.5197	4.9672
C9	4.2033	4.9696	4.5418	4.5418	2.8006	2.9301	2.9301	1.8393		1.1008	1.1008	1.5333	2.1619	2.1619	2.5430	2.8094	2.8094	3.5004
H10	4.3773	5.0132	4.9504	4.6194	2.9317	2.6349	3.1800	2.4284	1.1008		1.7806	2.1747	3.0780	2.5160	2.7906	2.6069	3.1559	3.7982
H11	4.3773	5.0132	4.6194	4.9504	2.9317	3.1800	2.6349	2.4284	1.1008	1.7806		2.1747	2.5160	3.0780	2.7906	3.1559	2.6069	3.7982
C12	5.4812	6.3537	5.6856	5.6856	4.2105	4.3805	4.3805	2.7824	1.5333	2.1747	2.1747		1.1005	1.1005	1.5362	2.1886	2.1886	2.1856
H13	5.6427	6.5724	5.6329	5.9051	4.5120	4.9215	4.5910	2.9420	2.1619	3.0780	2.5160	1.1005		1.7657	2.1722	3.0932	2.5358	2.5140
H14	5.6427	6.5724	5.9051	5.6329	4.5120	4.5910	4.9215	2.9420	2.1619	2.5160	3.0780	1.1005	1.7657		2.1722	2.5358	3.0932	2.5140
C15	6.7407	7.5061	7.0137	7.0137	5.3377	5.3388	5.3388	4.1842	2.5430	2.7906	2.7906	1.5362	2.1722	2.1722		1.0998	1.0998	1.0987
H16	6.9050	7.5910	7.3373	7.1186	5.4601	5.2360	5.5298	4.5197	2.8094	2.6069	3.1559	2.1886	3.0932	2.5358	1.0998		1.7770	1.7763
H17	6.9050	7.5910	7.1186	7.3373	5.4601	5.5298	5.2360	4.5197	2.8094	3.1559	2.6069	2.1886	2.5358	3.0932	1.0998	1.7770		1.7763
H18	7.6364	8.4611	7.8463	7.8463	6.2951	6.3385	6.3385	4.9672	3.5004	3.7982	3.7982	2.1856	2.5140	2.5140	1.0987	1.7763	1.7763

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	110.361	C1	C5	H7	110.361
C1	C5	S8	110.629	H2	C1	H3	108.043
H2	C1	H4	108.043	H2	C1	C5	110.298
H3	C1	H4	108.110	H3	C1	C5	111.115
H4	C1	C5	111.115	C5	S8	C9	99.861
H6	C5	H7	107.792	H6	C5	S8	108.813
H7	C5	S8	108.813	S8	C9	H10	108.885
S8	C9	H11	108.885	S8	C9	C12	111.183
C9	C12	H13	109.189	C9	C12	H14	109.189
C9	C12	C15	112.182	H10	C9	H11	107.734
H10	C9	C12	110.037	H11	C9	C12	110.037
C12	C15	H16	111.177	C12	C15	H17	111.177
C12	C15	H18	111.185	H13	C12	H14	106.554
H13	C12	C15	109.782	H14	C12	C15	109.782
H16	C15	H17	107.720	H16	C15	H18	107.705
H17	C15	H18	107.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.653
2	H	0.159
3	H	0.170
4	H	0.170
5	C	-0.158
6	H	0.174
7	H	0.174
8	S	-0.070
9	C	-0.265
10	H	0.171
11	H	0.171
12	C	-0.233
13	H	0.164
14	H	0.164
15	C	-0.601
16	H	0.153
17	H	0.153
18	H	0.158

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

	x	y	z	Total
	0.971	-1.354	0.000	1.666
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.267	2.534	0.000
y	2.534	-48.280	0.000
z	0.000	0.000	-48.541

Traceless
	x	y	z
x	4.143	2.534	0.000
y	2.534	-1.876	0.000
z	0.000	0.000	-2.267

Polar
3z²-r²	-4.535
x²-y²	4.013
xy	2.534
xz	0.000
yz	0.000

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

	x	y	z
x	13.717	2.431	0.000
y	2.431	13.503	0.000
z	0.000	0.000	10.172

<r²> (average value of r²) Å²

<r²>	358.273
(<r²>)^1/2	18.928

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

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