CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-595.641603
Energy at 298.15K	-595.631664
HF Energy	-595.979010
Nuclear repulsion energy	298.415281

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3109	3000	23.15
2	A'	3106	2997	33.24
3	A'	3040	2934	24.50
4	A'	3037	2931	40.30
5	A'	3034	2928	28.88
6	A'	3031	2925	20.78
7	A'	3023	2918	11.49
8	A'	1510	1457	2.42
9	A'	1504	1451	1.33
10	A'	1493	1441	0.31
11	A'	1487	1435	1.20
12	A'	1479	1427	9.15
13	A'	1413	1363	0.79
14	A'	1409	1360	0.89
15	A'	1372	1324	0.44
16	A'	1301	1255	18.39
17	A'	1252	1208	44.76
18	A'	1118	1079	2.34
19	A'	1063	1026	3.72
20	A'	1047	1010	0.06
21	A'	992	957	3.69
22	A'	907	875	1.65
23	A'	761	735	2.11
24	A'	686	662	1.12
25	A'	380	367	0.24
26	A'	298	287	0.60
27	A'	270	261	0.65
28	A'	104	100	0.34
29	A"	3119	3010	24.53
30	A"	3102	2994	56.20
31	A"	3080	2972	1.30
32	A"	3075	2968	17.33
33	A"	3058	2951	0.74
34	A"	1500	1448	5.42
35	A"	1492	1439	5.85
36	A"	1321	1274	0.15
37	A"	1264	1220	0.01
38	A"	1241	1198	0.00
39	A"	1062	1025	0.74
40	A"	1035	998	0.13
41	A"	868	838	0.04
42	A"	789	761	3.99
43	A"	748	722	2.65
44	A"	244	236	0.02
45	A"	237	229	0.12
46	A"	116	112	0.94
47	A"	68	66	0.54
48	A"	44	43	0.25

Unscaled Zero Point Vibrational Energy (zpe) 35344.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34107.5 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 B3LYP/6-31G(2df,p)

A	B	C
0.38360	0.03373	0.03192

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.380	2.290	0.000
H2	3.474	2.273	0.000
H3	2.048	2.841	0.885
H4	2.048	2.841	-0.885
C5	1.830	0.865	0.000
H6	2.174	0.320	-0.885
H7	2.174	0.320	0.885
S8	0.000	0.891	0.000
C9	-0.337	-0.907	0.000
H10	0.129	-1.353	-0.886
H11	0.129	-1.353	0.886
C12	-1.844	-1.173	0.000
H13	-2.295	-0.696	0.878
H14	-2.295	-0.696	-0.878
C15	-2.167	-2.671	0.000
H16	-1.753	-3.167	-0.884
H17	-1.753	-3.167	0.884
H18	-3.248	-2.839	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		1.0946	1.0940	1.0940	1.5277	2.1701	2.1701	2.7605	4.1956	4.3733	4.3733	5.4621	5.6161	5.6161	6.7292	6.9021	6.9021	7.6144
H2	1.0946		1.7715	1.7715	2.1648	2.5083	2.5083	3.7390	4.9639	5.0128	5.0128	6.3374	6.5476	6.5476	7.5010	7.5960	7.5960	8.4453
H3	1.0940	1.7715		1.7705	2.1765	3.0835	2.5245	2.9636	4.5303	4.9412	4.6129	5.6613	5.6016	5.8726	6.9953	7.3266	7.1097	7.8167
H4	1.0940	1.7715	1.7705		2.1765	2.5245	3.0835	2.9636	4.5303	4.6129	4.9412	5.6613	5.8726	5.6016	6.9953	7.1097	7.3266	7.8167
C5	1.5277	2.1648	2.1765	2.1765		1.0950	1.0950	1.8304	2.7995	2.9325	2.9325	4.2017	4.4972	4.4972	5.3364	5.4658	5.4658	6.2854
H6	2.1701	2.5083	3.0835	2.5245	1.0950		1.7708	2.4155	2.9314	2.6420	3.1807	4.3767	4.9102	4.5826	5.3448	5.2510	5.5412	6.3369
H7	2.1701	2.5083	2.5245	3.0835	1.0950	1.7708		2.4155	2.9314	3.1807	2.6420	4.3767	4.5826	4.9102	5.3448	5.5412	5.2510	6.3369
S8	2.7605	3.7390	2.9636	2.9636	1.8304	2.4155	2.4155		1.8293	2.4162	2.4162	2.7679	2.9252	2.9252	4.1691	4.5079	4.5079	4.9459
C9	4.1956	4.9639	4.5303	4.5303	2.7995	2.9314	2.9314	1.8293		1.0959	1.0959	1.5303	2.1560	2.1560	2.5414	2.8095	2.8095	3.4936
H10	4.3733	5.0128	4.9412	4.6129	2.9325	2.6420	3.1807	2.4162	1.0959		1.7713	2.1702	3.0689	2.5114	2.7911	2.6133	3.1563	3.7941
H11	4.3733	5.0128	4.6129	4.9412	2.9325	3.1807	2.6420	2.4162	1.0959	1.7713		2.1702	2.5114	3.0689	2.7911	3.1563	2.6133	3.7941
C12	5.4621	6.3374	5.6613	5.6613	4.2017	4.3767	4.3767	2.7679	1.5303	2.1702	2.1702		1.0963	1.0963	1.5320	2.1832	2.1832	2.1785
H13	5.6161	6.5476	5.6016	5.8726	4.4972	4.9102	4.5826	2.9252	2.1560	3.0689	2.5114	1.0963		1.7561	2.1649	3.0832	2.5299	2.5042
H14	5.6161	6.5476	5.8726	5.6016	4.4972	4.5826	4.9102	2.9252	2.1560	2.5114	3.0689	1.0963	1.7561		2.1649	2.5299	3.0832	2.5042
C15	6.7292	7.5010	6.9953	6.9953	5.3364	5.3448	5.3448	4.1691	2.5414	2.7911	2.7911	1.5320	2.1649	2.1649		1.0955	1.0955	1.0942
H16	6.9021	7.5960	7.3266	7.1097	5.4658	5.2510	5.5412	4.5079	2.8095	2.6133	3.1563	2.1832	3.0832	2.5299	1.0955		1.7687	1.7682
H17	6.9021	7.5960	7.1097	7.3266	5.4658	5.5412	5.2510	4.5079	2.8095	3.1563	2.6133	2.1832	2.5299	3.0832	1.0955	1.7687		1.7682
H18	7.6144	8.4453	7.8167	7.8167	6.2854	6.3369	6.3369	4.9459	3.4936	3.7941	3.7941	2.1785	2.5042	2.5042	1.0942	1.7682	1.7682

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	110.428	C1	C5	H7	110.428
C1	C5	S8	110.255	H2	C1	H3	108.123
H2	C1	H4	108.123	H2	C1	C5	110.069
H3	C1	H4	108.095	H3	C1	C5	111.160
H4	C1	C5	111.160	C5	S8	C9	100.023
H6	C5	H7	107.943	H6	C5	S8	108.864
H7	C5	S8	108.864	S8	C9	H10	108.946
S8	C9	H11	108.946	S8	C9	C12	110.627
C9	C12	H13	109.238	C9	C12	H14	109.238
C9	C12	C15	112.092	H10	C9	H11	107.861
H10	C9	C12	110.199	H11	C9	C12	110.199
C12	C15	H16	111.284	C12	C15	H17	111.284
C12	C15	H18	110.938	H13	C12	H14	106.550
H13	C12	C15	109.782	H14	C12	C15	109.782
H16	C15	H17	107.722	H16	C15	H18	107.722
H17	C15	H18	107.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.384
2	H	0.117
3	H	0.134
4	H	0.134
5	C	-0.168
6	H	0.119
7	H	0.119
8	S	-0.155
9	C	-0.171
10	H	0.115
11	H	0.115
12	C	-0.170
13	H	0.115
14	H	0.115
15	C	-0.386
16	H	0.116
17	H	0.116
18	H	0.118

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

	x	y	z	Total
	0.962	-1.292	0.000	1.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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>	355.967
(<r²>)^1/2	18.867

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

using model chemistry: G4

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: G4

States and conformations

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