CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-595.981125
Energy at 298.15K	-595.993806
HF Energy	-595.981125
Nuclear repulsion energy	300.368337

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	2997	22.17
2	A'	3134	2996	35.23
3	A'	3064	2930	28.46
4	A'	3061	2926	30.84
5	A'	3058	2924	24.39
6	A'	3054	2920	37.74
7	A'	3051	2917	14.91
8	A'	1521	1454	5.89
9	A'	1508	1441	0.88
10	A'	1506	1440	3.27
11	A'	1500	1434	0.53
12	A'	1493	1427	8.02
13	A'	1432	1369	2.83
14	A'	1413	1351	3.34
15	A'	1397	1336	1.23
16	A'	1312	1254	9.54
17	A'	1277	1221	28.21
18	A'	1134	1084	3.10
19	A'	1073	1026	3.76
20	A'	1064	1017	0.21
21	A'	1006	961	4.91
22	A'	926	885	2.11
23	A'	787	752	1.63
24	A'	706	675	0.64
25	A'	391	374	0.26
26	A'	306	293	0.50
27	A'	278	265	0.85
28	A'	106	102	0.26
29	A"	3138	3000	24.87
30	A"	3128	2991	61.05
31	A"	3108	2971	2.07
32	A"	3103	2966	12.74
33	A"	3088	2952	2.05
34	A"	1502	1436	7.93
35	A"	1493	1427	8.87
36	A"	1341	1282	0.19
37	A"	1270	1214	0.01
38	A"	1258	1202	0.01
39	A"	1085	1037	0.86
40	A"	1047	1001	0.07
41	A"	887	848	0.01
42	A"	797	762	4.57
43	A"	765	732	2.49
44	A"	235	225	0.00
45	A"	214	204	0.14
46	A"	127	121	1.10
47	A"	72	69	0.51
48	A"	27	26	0.13

Unscaled Zero Point Vibrational Energy (zpe) 35686.8 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 34116.6 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 wB97X-D/cc-pVTZ

A	B	C
0.38553	0.03425	0.03241

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.372	2.272	0.000
H2	3.462	2.251	0.000
H3	2.043	2.820	0.883
H4	2.043	2.820	-0.883
C5	1.817	0.856	0.000
H6	2.155	0.312	-0.883
H7	2.155	0.312	0.883
S8	0.000	0.888	0.000
C9	-0.339	-0.896	0.000
H10	0.124	-1.341	-0.883
H11	0.124	-1.341	0.883
C12	-1.838	-1.164	0.000
H13	-2.289	-0.693	0.876
H14	-2.289	-0.693	-0.876
C15	-2.151	-2.657	0.000
H16	-1.732	-3.144	-0.882
H17	-1.732	-3.144	0.882
H18	-3.226	-2.834	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		1.0903	1.0898	1.0898	1.5213	2.1604	2.1604	2.7459	4.1694	4.3457	4.3457	5.4345	5.5924	5.5924	6.6891	6.8520	6.8520	7.5766
H2	1.0903		1.7651	1.7651	2.1569	2.4988	2.4988	3.7201	4.9342	4.9820	4.9820	6.3050	6.5189	6.5189	7.4552	7.5400	7.5400	8.4011
H3	1.0898	1.7651		1.7653	2.1659	3.0693	2.5107	2.9476	4.5019	4.9111	4.5826	5.6326	5.5775	5.8481	6.9548	7.2761	7.0589	7.7793
H4	1.0898	1.7651	1.7653		2.1659	2.5107	3.0693	2.9476	4.5019	4.5826	4.9111	5.6326	5.8481	5.5775	6.9548	7.0589	7.2761	7.7793
C5	1.5213	2.1569	2.1659	2.1659		1.0905	1.0905	1.8168	2.7775	2.9103	2.9103	4.1761	4.4740	4.4740	5.2987	5.4191	5.4191	6.2483
H6	2.1604	2.4988	3.0693	2.5107	1.0905		1.7656	2.3989	2.9084	2.6189	3.1586	4.3482	4.8834	4.5558	5.3040	5.2012	5.4923	6.2954
H7	2.1604	2.4988	2.5107	3.0693	1.0905	1.7656		2.3989	2.9084	3.1586	2.6189	4.3482	4.5558	4.8834	5.3040	5.4923	5.2012	6.2954
S8	2.7459	3.7201	2.9476	2.9476	1.8168	2.3989	2.3989		1.8161	2.4006	2.4006	2.7555	2.9161	2.9161	4.1463	4.4761	4.4761	4.9256
C9	4.1694	4.9342	4.5019	4.5019	2.7775	2.9084	2.9084	1.8161		1.0916	1.0916	1.5233	2.1469	2.1469	2.5264	2.7877	2.7877	3.4772
H10	4.3457	4.9820	4.9111	4.5826	2.9103	2.6189	3.1586	2.4006	1.0916		1.7663	2.1589	3.0548	2.4977	2.7721	2.5874	3.1319	3.7722
H11	4.3457	4.9820	4.5826	4.9111	2.9103	3.1586	2.6189	2.4006	1.0916	1.7663		2.1589	2.4977	3.0548	2.7721	3.1319	2.5874	3.7722
C12	5.4345	6.3050	5.6326	5.6326	4.1761	4.3482	4.3482	2.7555	1.5233	2.1589	2.1589		1.0917	1.0917	1.5247	2.1699	2.1699	2.1709
H13	5.5924	6.5189	5.5775	5.8481	4.4740	4.8834	4.5558	2.9161	2.1469	3.0548	2.4977	1.0917		1.7514	2.1547	3.0672	2.5138	2.4960
H14	5.5924	6.5189	5.8481	5.5775	4.4740	4.5558	4.8834	2.9161	2.1469	2.4977	3.0548	1.0917	1.7514		2.1547	2.5138	3.0672	2.4960
C15	6.6891	7.4552	6.9548	6.9548	5.2987	5.3040	5.3040	4.1463	2.5264	2.7721	2.7721	1.5247	2.1547	2.1547		1.0911	1.0911	1.0898
H16	6.8520	7.5400	7.2761	7.0589	5.4191	5.2012	5.4923	4.4761	2.7877	2.5874	3.1319	2.1699	3.0672	2.5138	1.0911		1.7632	1.7625
H17	6.8520	7.5400	7.0589	7.2761	5.4191	5.4923	5.2012	4.4761	2.7877	3.1319	2.5874	2.1699	2.5138	3.0672	1.0911	1.7632		1.7625
H18	7.5766	8.4011	7.7793	7.7793	6.2483	6.2954	6.2954	4.9256	3.4772	3.7722	3.7722	2.1709	2.4960	2.4960	1.0898	1.7625	1.7625

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	110.535	C1	C5	H7	110.535
C1	C5	S8	110.377	H2	C1	H3	108.124
H2	C1	H4	108.124	H2	C1	C5	110.272
H3	C1	H4	108.182	H3	C1	C5	111.016
H4	C1	C5	111.016	C5	S8	C9	99.733
H6	C5	H7	108.098	H6	C5	S8	108.613
H7	C5	S8	108.613	S8	C9	H10	108.728
S8	C9	H11	108.728	S8	C9	C12	110.902
C9	C12	H13	109.256	C9	C12	H14	109.256
C9	C12	C15	111.963	H10	C9	H11	108.003
H10	C9	C12	110.204	H11	C9	C12	110.204
C12	C15	H16	111.019	C12	C15	H17	111.019
C12	C15	H18	111.178	H13	C12	H14	106.671
H13	C12	C15	109.774	H14	C12	C15	109.774
H16	C15	H17	107.802	H16	C15	H18	107.835
H17	C15	H18	107.835

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.276
2	H	0.094
3	H	0.097
4	H	0.097
5	C	-0.164
6	H	0.100
7	H	0.100
8	S	-0.102
9	C	-0.161
10	H	0.098
11	H	0.098
12	C	-0.170
13	H	0.100
14	H	0.100
15	C	-0.277
16	H	0.085
17	H	0.085
18	H	0.096

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

	x	y	z	Total
	0.939	-1.279	0.000	1.587
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.797	2.445	0.000
y	2.445	-47.602	0.000
z	0.000	0.000	-47.716

Traceless
	x	y	z
x	3.862	2.445	0.000
y	2.445	-1.846	0.000
z	0.000	0.000	-2.016

Polar
3z²-r²	-4.032
x²-y²	3.805
xy	2.445
xz	0.000
yz	0.000

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

	x	y	z
x	13.520	2.498	0.000
y	2.498	13.298	0.000
z	0.000	0.000	9.497

<r²> (average value of r²) Å²

<r²>	351.389
(<r²>)^1/2	18.745

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

using model chemistry: wB97X-D/cc-pVTZ

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: wB97X-D/cc-pVTZ

States and conformations

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