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	-595.956277
Energy at 298.15K	-595.968903
Nuclear repulsion energy	297.708938

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'	3121	2998	27.11
2	A'	3117	2993	38.02
3	A'	3055	2934	26.68
4	A'	3051	2930	45.33
5	A'	3049	2928	32.65
6	A'	3045	2924	24.44
7	A'	3038	2918	10.34
8	A'	1539	1478	3.01
9	A'	1535	1474	1.59
10	A'	1524	1463	0.57
11	A'	1521	1460	1.41
12	A'	1512	1452	10.59
13	A'	1442	1384	1.03
14	A'	1439	1382	1.87
15	A'	1396	1341	1.16
16	A'	1326	1274	22.03
17	A'	1276	1225	42.35
18	A'	1129	1084	2.81
19	A'	1077	1034	5.87
20	A'	1053	1011	0.12
21	A'	1000	960	3.76
22	A'	913	877	2.03
23	A'	761	731	2.19
24	A'	686	659	1.26
25	A'	383	368	0.38
26	A'	298	286	0.71
27	A'	273	262	0.85
28	A'	105	101	0.31
29	A"	3133	3008	30.17
30	A"	3114	2991	67.70
31	A"	3093	2970	0.38
32	A"	3090	2967	21.55
33	A"	3072	2950	0.67
34	A"	1531	1470	6.40
35	A"	1523	1463	6.98
36	A"	1338	1285	0.18
37	A"	1282	1231	0.01
38	A"	1258	1208	0.01
39	A"	1082	1040	1.23
40	A"	1055	1013	0.10
41	A"	882	847	0.09
42	A"	801	769	5.05
43	A"	758	728	3.23
44	A"	249	239	0.06
45	A"	244	234	0.05
46	A"	117	113	0.94
47	A"	66	63	0.44
48	A"	42	40	0.26

Unscaled Zero Point Vibrational Energy (zpe) 35695.9 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 34278.8 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
0.38144	0.03356	0.03176

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	2.388	2.291	0.000
H2	3.484	2.273	0.000
H3	2.059	2.843	0.886
H4	2.059	2.843	-0.886
C5	1.838	0.866	0.000
H6	2.184	0.321	-0.886
H7	2.184	0.321	0.886
S8	0.000	0.895	0.000
C9	-0.341	-0.911	0.000
H10	0.123	-1.361	-0.887
H11	0.123	-1.361	0.887
C12	-1.850	-1.175	0.000
H13	-2.300	-0.698	0.879
H14	-2.300	-0.698	-0.879
C15	-2.175	-2.673	0.000
H16	-1.761	-3.171	-0.886
H17	-1.761	-3.171	0.886
H18	-3.258	-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		1.0960	1.0951	1.0951	1.5283	2.1701	2.1701	2.7669	4.2079	4.3882	4.3882	5.4753	5.6299	5.6299	6.7432	6.9169	6.9169	7.6291
H2	1.0960		1.7731	1.7731	2.1657	2.5070	2.5070	3.7470	4.9771	5.0286	5.0286	6.3514	6.5622	6.5622	7.5160	7.6117	7.6117	8.4610
H3	1.0951	1.7731		1.7728	2.1785	3.0854	2.5254	2.9700	4.5432	4.9562	4.6282	5.6753	5.6163	5.8873	7.0100	7.3420	7.1249	7.8320
H4	1.0951	1.7731	1.7728		2.1785	2.5254	3.0854	2.9700	4.5432	4.6282	4.9562	5.6753	5.8873	5.6163	7.0100	7.1249	7.3420	7.8320
C5	1.5283	2.1657	2.1785	2.1785		1.0963	1.0963	1.8383	2.8117	2.9468	2.9468	4.2147	4.5106	4.5106	5.3504	5.4804	5.4804	6.3002
H6	2.1701	2.5070	3.0854	2.5254	1.0963		1.7725	2.4259	2.9464	2.6602	3.1968	4.3928	4.9263	4.5990	5.3622	5.2691	5.5590	6.3552
H7	2.1701	2.5070	2.5254	3.0854	1.0963	1.7725		2.4259	2.9464	3.1968	2.6602	4.3928	4.5990	4.9263	5.3622	5.5590	5.2691	6.3552
S8	2.7669	3.7470	2.9700	2.9700	1.8383	2.4259	2.4259		1.8377	2.4265	2.4265	2.7758	2.9329	2.9329	4.1784	4.5184	4.5184	4.9552
C9	4.2079	4.9771	4.5432	4.5432	2.8117	2.9464	2.9464	1.8377		1.0971	1.0971	1.5315	2.1582	2.1582	2.5432	2.8122	2.8122	3.4964
H10	4.3882	5.0286	4.9562	4.6282	2.9468	2.6602	3.1968	2.4265	1.0971		1.7732	2.1708	3.0711	2.5126	2.7909	2.6132	3.1574	3.7951
H11	4.3882	5.0286	4.6282	4.9562	2.9468	3.1968	2.6602	2.4265	1.0971	1.7732		2.1708	2.5126	3.0711	2.7909	3.1574	2.6132	3.7951
C12	5.4753	6.3514	5.6753	5.6753	4.2147	4.3928	4.3928	2.7758	1.5315	2.1708	2.1708		1.0974	1.0974	1.5329	2.1852	2.1852	2.1798
H13	5.6299	6.5622	5.6163	5.8873	4.5106	4.9263	4.5990	2.9329	2.1582	3.0711	2.5126	1.0974		1.7587	2.1657	3.0856	2.5310	2.5048
H14	5.6299	6.5622	5.8873	5.6163	4.5106	4.5990	4.9263	2.9329	2.1582	2.5126	3.0711	1.0974	1.7587		2.1657	2.5310	3.0856	2.5048
C15	6.7432	7.5160	7.0100	7.0100	5.3504	5.3622	5.3622	4.1784	2.5432	2.7909	2.7909	1.5329	2.1657	2.1657		1.0967	1.0967	1.0957
H16	6.9169	7.6117	7.3420	7.1249	5.4804	5.2691	5.5590	4.5184	2.8122	2.6132	3.1574	2.1852	3.0856	2.5310	1.0967		1.7711	1.7702
H17	6.9169	7.6117	7.1249	7.3420	5.4804	5.5590	5.2691	4.5184	2.8122	3.1574	2.6132	2.1852	2.5310	3.0856	1.0967	1.7711		1.7702
H18	7.6291	8.4610	7.8320	7.8320	6.3002	6.3552	6.3552	4.9552	3.4964	3.7951	3.7951	2.1798	2.5048	2.5048	1.0957	1.7702	1.7702

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	110.465	C1	C5	H7	110.465
C1	C5	S8	110.206	H2	C1	H3	108.043
H2	C1	H4	108.043	H2	C1	C5	110.140
H3	C1	H4	108.082	H3	C1	C5	111.206
H4	C1	C5	111.206	C5	S8	C9	99.792
H6	C5	H7	107.890	H6	C5	S8	108.879
H7	C5	S8	108.879	S8	C9	H10	108.914
S8	C9	H11	108.914	S8	C9	C12	110.623
C9	C12	H13	109.252	C9	C12	H14	109.252
C9	C12	C15	112.175	H10	C9	H11	107.822
H10	C9	C12	110.251	H11	C9	C12	110.251
C12	C15	H16	111.318	C12	C15	H17	111.318
C12	C15	H18	110.953	H13	C12	H14	106.518
H13	C12	C15	109.741	H14	C12	C15	109.741
H16	C15	H17	107.696	H16	C15	H18	107.691
H17	C15	H18	107.691

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.454	-0.145	-0.214
2	H	0.151	0.023	0.046
3	H	0.164	0.064	0.088
4	H	0.164	0.064	0.088
5	C	-0.392	0.144	0.085
6	H	0.164	0.021	0.045
7	H	0.164	0.021	0.045
8	S	0.077	-0.357	-0.330
9	C	-0.396	-0.090	-0.197
10	H	0.160	0.064	0.100
11	H	0.160	0.064	0.100
12	C	-0.262	0.264	0.245
13	H	0.153	-0.012	0.008
14	H	0.153	-0.012	0.008
15	C	-0.445	-0.351	-0.412
16	H	0.145	0.078	0.099
17	H	0.145	0.078	0.099
18	H	0.150	0.079	0.096

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

	x	y	z	Total
	0.980	-1.324	0.000	1.647
CHELPG	0.950	-1.271	0.000	1.587
AIM
ESP	0.980	-1.306	0.000	1.633

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.498	2.475	0.000
y	2.475	-47.129	0.000
z	0.000	0.000	-47.756

Traceless
	x	y	z
x	3.945	2.475	0.000
y	2.475	-1.502	0.000
z	0.000	0.000	-2.443

Polar
3z²-r²	-4.886
x²-y²	3.631
xy	2.475
xz	0.000
yz	0.000

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

	x	y	z
x	12.017	2.352	0.000
y	2.352	11.613	0.000
z	0.000	0.000	8.502

<r²> (average value of r²) Å²

<r²>	357.672
(<r²>)^1/2	18.912

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)