CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-595.972874
Energy at 298.15K	-595.985501
Nuclear repulsion energy	297.816943

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3120	2998	25.34
2	A'	3116	2994	35.85
3	A'	3050	2931	25.83
4	A'	3047	2928	40.55
5	A'	3045	2926	32.11
6	A'	3040	2921	25.65
7	A'	3034	2915	11.29
8	A'	1523	1464	2.76
9	A'	1520	1460	1.61
10	A'	1508	1449	0.57
11	A'	1505	1446	1.12
12	A'	1496	1438	10.01
13	A'	1428	1372	0.97
14	A'	1425	1369	1.61
15	A'	1385	1331	1.08
16	A'	1315	1263	20.58
17	A'	1265	1215	41.37
18	A'	1123	1079	2.74
19	A'	1071	1029	5.47
20	A'	1049	1008	0.12
21	A'	996	957	4.01
22	A'	909	874	2.08
23	A'	761	732	2.11
24	A'	684	657	1.21
25	A'	383	368	0.40
26	A'	298	286	0.70
27	A'	273	262	0.85
28	A'	105	101	0.30
29	A"	3131	3009	28.58
30	A"	3113	2991	63.34
31	A"	3092	2971	0.03
32	A"	3089	2968	21.51
33	A"	3072	2951	0.65
34	A"	1515	1455	5.98
35	A"	1507	1448	6.58
36	A"	1329	1277	0.18
37	A"	1273	1223	0.01
38	A"	1249	1200	0.00
39	A"	1074	1032	1.06
40	A"	1046	1005	0.12
41	A"	875	841	0.07
42	A"	795	764	4.97
43	A"	754	724	3.18
44	A"	248	238	0.04
45	A"	243	234	0.07
46	A"	116	112	0.94
47	A"	66	63	0.43
48	A"	43	41	0.26

Unscaled Zero Point Vibrational Energy (zpe) 35551.8 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 34158.1 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**

A	B	C
0.38149	0.03358	0.03178

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.392	2.287	0.000
H2	3.487	2.266	0.000
H3	2.064	2.840	0.885
H4	2.064	2.840	-0.885
C5	1.839	0.863	0.000
H6	2.181	0.318	-0.886
H7	2.181	0.318	0.886
S8	0.000	0.895	0.000
C9	-0.342	-0.909	0.000
H10	0.122	-1.358	-0.886
H11	0.122	-1.358	0.886
C12	-1.851	-1.173	0.000
H13	-2.301	-0.696	0.879
H14	-2.301	-0.696	-0.879
C15	-2.176	-2.671	0.000
H16	-1.763	-3.168	-0.885
H17	-1.763	-3.168	0.885
H18	-3.258	-2.837	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		1.0949	1.0941	1.0941	1.5277	2.1696	2.1696	2.7677	4.2063	4.3848	4.3848	5.4750	5.6301	5.6301	6.7416	6.9146	6.9146	7.6274
H2	1.0949		1.7712	1.7712	2.1644	2.5070	2.5070	3.7467	4.9745	5.0243	5.0243	6.3496	6.5610	6.5610	7.5128	7.6079	7.6079	8.4577
H3	1.0941	1.7712		1.7710	2.1774	3.0840	2.5245	2.9709	4.5418	4.9529	4.6252	5.6756	5.6175	5.8879	7.0091	7.3401	7.1235	7.8313
H4	1.0941	1.7712	1.7710		2.1774	2.5245	3.0840	2.9709	4.5418	4.6252	4.9529	5.6756	5.8879	5.6175	7.0091	7.1235	7.3401	7.8313
C5	1.5277	2.1644	2.1774	2.1774		1.0954	1.0954	1.8388	2.8103	2.9439	2.9439	4.2140	4.5100	4.5100	5.3486	5.4781	5.4781	6.2980
H6	2.1696	2.5070	3.0840	2.5245	1.0954		1.7718	2.4241	2.9428	2.6554	3.1924	4.3893	4.9229	4.5958	5.3577	5.2645	5.5542	6.3502
H7	2.1696	2.5070	2.5245	3.0840	1.0954	1.7718		2.4241	2.9428	3.1924	2.6554	4.3893	4.5958	4.9229	5.3577	5.5542	5.2645	6.3502
S8	2.7677	3.7467	2.9709	2.9709	1.8388	2.4241	2.4241		1.8362	2.4238	2.4238	2.7753	2.9323	2.9323	4.1772	4.5168	4.5168	4.9538
C9	4.2063	4.9745	4.5418	4.5418	2.8103	2.9428	2.9428	1.8362		1.0963	1.0963	1.5312	2.1572	2.1572	2.5428	2.8117	2.8117	3.4952
H10	4.3848	5.0243	4.9529	4.6252	2.9439	2.6554	3.1924	2.4238	1.0963		1.7722	2.1700	3.0694	2.5115	2.7908	2.6135	3.1569	3.7940
H11	4.3848	5.0243	4.6252	4.9529	2.9439	3.1924	2.6554	2.4238	1.0963	1.7722		2.1700	2.5115	3.0694	2.7908	3.1569	2.6135	3.7940
C12	5.4750	6.3496	5.6756	5.6756	4.2140	4.3893	4.3893	2.7753	1.5312	2.1700	2.1700		1.0966	1.0966	1.5324	2.1841	2.1841	2.1789
H13	5.6301	6.5610	5.6175	5.8879	4.5100	4.9229	4.5958	2.9323	2.1572	3.0694	2.5115	1.0966		1.7571	2.1648	3.0837	2.5300	2.5039
H14	5.6301	6.5610	5.8879	5.6175	4.5100	4.5958	4.9229	2.9323	2.1572	2.5115	3.0694	1.0966	1.7571		2.1648	2.5300	3.0837	2.5039
C15	6.7416	7.5128	7.0091	7.0091	5.3486	5.3577	5.3577	4.1772	2.5428	2.7908	2.7908	1.5324	2.1648	2.1648		1.0957	1.0957	1.0945
H16	6.9146	7.6079	7.3401	7.1235	5.4781	5.2645	5.5542	4.5168	2.8117	2.6135	3.1569	2.1841	3.0837	2.5300	1.0957		1.7691	1.7682
H17	6.9146	7.6079	7.1235	7.3401	5.4781	5.5542	5.2645	4.5168	2.8117	3.1569	2.6135	2.1841	2.5300	3.0837	1.0957	1.7691		1.7682
H18	7.6274	8.4577	7.8313	7.8313	6.2980	6.3502	6.3502	4.9538	3.4952	3.7940	3.7940	2.1789	2.5039	2.5039	1.0945	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	110.528	C1	C5	H7	110.528
C1	C5	S8	110.259	H2	C1	H3	108.025
H2	C1	H4	108.025	H2	C1	C5	110.150
H3	C1	H4	108.066	H3	C1	C5	111.226
H4	C1	C5	111.226	C5	S8	C9	99.764
H6	C5	H7	107.947	H6	C5	S8	108.757
H7	C5	S8	108.757	S8	C9	H10	108.860
S8	C9	H11	108.860	S8	C9	C12	110.686
C9	C12	H13	109.241	C9	C12	H14	109.241
C9	C12	C15	112.202	H10	C9	H11	107.849
H10	C9	C12	110.259	H11	C9	C12	110.259
C12	C15	H16	111.330	C12	C15	H17	111.330
C12	C15	H18	110.990	H13	C12	H14	106.489
H13	C12	C15	109.751	H14	C12	C15	109.751
H16	C15	H17	107.670	H16	C15	H18	107.671
H17	C15	H18	107.671

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.329
2	H	0.110
3	H	0.124
4	H	0.124
5	C	-0.317
6	H	0.125
7	H	0.125
8	S	0.075
9	C	-0.317
10	H	0.121
11	H	0.121
12	C	-0.188
13	H	0.114
14	H	0.114
15	C	-0.321
16	H	0.105
17	H	0.105
18	H	0.108

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

	x	y	z	Total
	0.977	-1.317	0.000	1.639
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.477	2.534	0.000
y	2.534	-47.033	0.000
z	0.000	0.000	-47.780

Traceless
	x	y	z
x	3.929	2.534	0.000
y	2.534	-1.404	0.000
z	0.000	0.000	-2.525

Polar
3z²-r²	-5.050
x²-y²	3.556
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	12.182	2.400	0.000
y	2.400	11.770	0.000
z	0.000	0.000	8.599

<r²> (average value of r²) Å²

<r²>	357.467
(<r²>)^1/2	18.907

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

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

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