CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-596.024655
Energy at 298.15K	-596.037302
Nuclear repulsion energy	298.050149

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3097	2993	33.71
2	A'	3094	2989	46.11
3	A'	3037	2934	29.56
4	A'	3036	2933	49.07
5	A'	3034	2932	41.80
6	A'	3028	2926	34.29
7	A'	3024	2922	5.59
8	A'	1527	1475	6.55
9	A'	1523	1472	3.11
10	A'	1511	1461	0.80
11	A'	1506	1455	0.73
12	A'	1497	1446	7.94
13	A'	1429	1381	2.06
14	A'	1427	1379	5.20
15	A'	1387	1340	2.01
16	A'	1323	1278	22.03
17	A'	1274	1231	35.69
18	A'	1124	1086	3.28
19	A'	1072	1036	5.72
20	A'	1047	1012	0.18
21	A'	995	962	4.42
22	A'	909	878	2.17
23	A'	757	731	2.27
24	A'	678	655	1.49
25	A'	385	372	0.29
26	A'	298	288	0.81
27	A'	274	265	0.79
28	A'	105	102	0.29
29	A"	3109	3004	37.88
30	A"	3094	2989	87.23
31	A"	3075	2971	0.22
32	A"	3072	2968	15.59
33	A"	3053	2950	0.41
34	A"	1520	1469	9.19
35	A"	1512	1461	10.27
36	A"	1339	1294	0.16
37	A"	1280	1237	0.17
38	A"	1254	1212	0.13
39	A"	1083	1046	3.61
40	A"	1053	1017	0.01
41	A"	881	851	0.68
42	A"	801	774	7.45
43	A"	756	731	3.98
44	A"	247	239	0.03
45	A"	243	234	0.08
46	A"	115	111	0.94
47	A"	66	63	0.55
48	A"	44	42	0.26

Unscaled Zero Point Vibrational Energy (zpe) 35495.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 34299.0 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/6-311G*

A	B	C
0.38160	0.03362	0.03182

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.397	2.278	0.000
H2	3.491	2.253	0.000
H3	2.075	2.834	0.884
H4	2.075	2.834	-0.884
C5	1.837	0.859	0.000
H6	2.176	0.313	-0.885
H7	2.176	0.313	0.885
S8	0.000	0.897	0.000
C9	-0.345	-0.906	0.000
H10	0.119	-1.352	-0.885
H11	0.119	-1.352	0.885
C12	-1.851	-1.170	0.000
H13	-2.303	-0.694	0.877
H14	-2.303	-0.694	-0.877
C15	-2.177	-2.667	0.000
H16	-1.767	-3.166	-0.883
H17	-1.767	-3.166	0.883
H18	-3.258	-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		1.0937	1.0927	1.0927	1.5256	2.1663	2.1663	2.7671	4.2026	4.3766	4.3766	5.4721	5.6296	5.6296	6.7365	6.9114	6.9114	7.6227
H2	1.0937		1.7669	1.7669	2.1630	2.5051	2.5051	3.7454	4.9698	5.0155	5.0155	6.3451	6.5589	6.5589	7.5058	7.6028	7.6028	8.4508
H3	1.0927	1.7669		1.7678	2.1767	3.0810	2.5229	2.9736	4.5419	4.9478	4.6208	5.6775	5.6225	5.8917	7.0088	7.3411	7.1253	7.8318
H4	1.0927	1.7669	1.7678		2.1767	2.5229	3.0810	2.9736	4.5419	4.6208	4.9478	5.6775	5.8917	5.6225	7.0088	7.1253	7.3411	7.8318
C5	1.5256	2.1630	2.1767	2.1767		1.0934	1.0934	1.8377	2.8070	2.9371	2.9371	4.2100	4.5076	4.5076	5.3431	5.4752	5.4752	6.2922
H6	2.1663	2.5051	3.0810	2.5229	1.0934		1.7691	2.4205	2.9372	2.6470	3.1840	4.3822	4.9169	4.5906	5.3494	5.2592	5.5483	6.3411
H7	2.1663	2.5051	2.5229	3.0810	1.0934	1.7691		2.4205	2.9372	3.1840	2.6470	4.3822	4.5906	4.9169	5.3494	5.5483	5.2592	6.3411
S8	2.7671	3.7454	2.9736	2.9736	1.8377	2.4205	2.4205		1.8353	2.4194	2.4194	2.7747	2.9325	2.9325	4.1757	4.5177	4.5177	4.9519
C9	4.2026	4.9698	4.5419	4.5419	2.8070	2.9372	2.9372	1.8353		1.0943	1.0943	1.5290	2.1551	2.1551	2.5409	2.8126	2.8126	3.4923
H10	4.3766	5.0155	4.9478	4.6208	2.9371	2.6470	3.1840	2.4194	1.0943		1.7699	2.1672	3.0658	2.5091	2.7898	2.6170	3.1582	3.7917
H11	4.3766	5.0155	4.6208	4.9478	2.9371	3.1840	2.6470	2.4194	1.0943	1.7699		2.1672	2.5091	3.0658	2.7898	3.1582	2.6170	3.7917
C12	5.4721	6.3451	5.6775	5.6775	4.2100	4.3822	4.3822	2.7747	1.5290	2.1672	2.1672		1.0951	1.0951	1.5313	2.1841	2.1841	2.1777
H13	5.6296	6.5589	5.6225	5.8917	4.5076	4.9169	4.5906	2.9325	2.1551	3.0658	2.5091	1.0951		1.7534	2.1623	3.0814	2.5296	2.5012
H14	5.6296	6.5589	5.8917	5.6225	4.5076	4.5906	4.9169	2.9325	2.1551	2.5091	3.0658	1.0951	1.7534		2.1623	2.5296	3.0814	2.5012
C15	6.7365	7.5058	7.0088	7.0088	5.3431	5.3494	5.3494	4.1757	2.5409	2.7898	2.7898	1.5313	2.1623	2.1623		1.0943	1.0943	1.0932
H16	6.9114	7.6028	7.3411	7.1253	5.4752	5.2592	5.5483	4.5177	2.8126	2.6170	3.1582	2.1841	3.0814	2.5296	1.0943		1.7660	1.7642
H17	6.9114	7.6028	7.1253	7.3411	5.4752	5.5483	5.2592	4.5177	2.8126	3.1582	2.6170	2.1841	2.5296	3.0814	1.0943	1.7660		1.7642
H18	7.6227	8.4508	7.8318	7.8318	6.2922	6.3411	6.3411	4.9519	3.4923	3.7917	3.7917	2.1777	2.5012	2.5012	1.0932	1.7642	1.7642

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	110.527	C1	C5	H7	110.527
C1	C5	S8	110.378	H2	C1	H3	107.831
H2	C1	H4	107.831	H2	C1	C5	110.248
H3	C1	H4	107.978	H3	C1	C5	111.402
H4	C1	C5	111.402	C5	S8	C9	99.677
H6	C5	H7	107.999	H6	C5	S8	108.671
H7	C5	S8	108.671	S8	C9	H10	108.700
S8	C9	H11	108.700	S8	C9	C12	110.798
C9	C12	H13	109.312	C9	C12	H14	109.312
C9	C12	C15	112.256	H10	C9	H11	107.947
H10	C9	C12	110.311	H11	C9	C12	110.311
C12	C15	H16	111.489	C12	C15	H17	111.489
C12	C15	H18	111.045	H13	C12	H14	106.361
H13	C12	C15	109.712	H14	C12	C15	109.712
H16	C15	H17	107.594	H16	C15	H18	107.510
H17	C15	H18	107.510

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.629	-0.200
2	H	0.213	0.039
3	H	0.221	0.082
4	H	0.221	0.082
5	C	-0.544	0.113
6	H	0.227	0.037
7	H	0.227	0.037
8	S	0.131	-0.340
9	C	-0.545	-0.221
10	H	0.225	0.102
11	H	0.225	0.102
12	C	-0.417	0.343
13	H	0.217	-0.016
14	H	0.217	-0.016
15	C	-0.610	-0.464
16	H	0.205	0.106
17	H	0.205	0.106
18	H	0.213	0.103

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

	x	y	z	Total
	0.974	-1.345	0.000	1.661
CHELPG
AIM
ESP	0.969	-1.309	0.000	1.629

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.532	2.547	0.000
y	2.547	-48.523	0.000
z	0.000	0.000	-48.860

Traceless
	x	y	z
x	4.160	2.547	0.000
y	2.547	-1.828	0.000
z	0.000	0.000	-2.332

Polar
3z²-r²	-4.665
x²-y²	3.992
xy	2.547
xz	0.000
yz	0.000

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

	x	y	z
x	13.020	2.408	0.000
y	2.408	12.709	0.000
z	0.000	0.000	8.840

<r²> (average value of r²) Å²

<r²>	357.835
(<r²>)^1/2	18.917

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

using model chemistry: B3LYP/6-311G*

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/6-311G*

States and conformations

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