CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-593.871656
Energy at 298.15K	-593.884747
Nuclear repulsion energy	299.146548

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3256	2956	37.16
2	A'	3248	2949	50.67
3	A'	3197	2903	38.71
4	A'	3187	2894	48.06
5	A'	3185	2892	10.01
6	A'	3181	2888	38.67
7	A'	3170	2878	34.01
8	A'	1608	1460	2.91
9	A'	1600	1453	1.68
10	A'	1596	1449	0.16
11	A'	1593	1446	0.24
12	A'	1588	1442	9.18
13	A'	1527	1387	0.44
14	A'	1521	1381	0.94
15	A'	1493	1356	1.69
16	A'	1413	1283	21.29
17	A'	1362	1237	45.82
18	A'	1202	1091	2.11
19	A'	1147	1041	2.66
20	A'	1117	1014	0.42
21	A'	1060	963	3.74
22	A'	969	880	1.58
23	A'	825	750	4.02
24	A'	745	676	2.60
25	A'	413	375	0.41
26	A'	321	291	0.60
27	A'	294	267	0.72
28	A'	116	105	0.27
29	A"	3270	2969	45.25
30	A"	3253	2954	99.06
31	A"	3241	2943	7.43
32	A"	3235	2938	0.03
33	A"	3214	2918	0.12
34	A"	1595	1448	6.30
35	A"	1589	1443	6.88
36	A"	1422	1291	0.17
37	A"	1364	1238	0.01
38	A"	1340	1217	0.03
39	A"	1149	1043	0.59
40	A"	1118	1015	0.09
41	A"	929	844	0.01
42	A"	843	766	3.06
43	A"	801	727	1.83
44	A"	267	242	0.04
45	A"	262	238	0.08
46	A"	127	115	1.00
47	A"	75	68	0.43
48	A"	55	50	0.29

Unscaled Zero Point Vibrational Energy (zpe) 37539.7 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 34086.0 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 HF/cc-pVDZ

A	B	C
0.38811	0.03382	0.03204

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.369	2.295	0.000
H2	3.461	2.278	0.000
H3	2.038	2.843	0.884
H4	2.038	2.843	-0.884
C5	1.825	0.872	0.000
H6	2.171	0.332	-0.883
H7	2.171	0.332	0.883
S8	0.000	0.885	0.000
C9	-0.335	-0.907	0.000
H10	0.129	-1.351	-0.883
H11	0.129	-1.351	0.883
C12	-1.837	-1.177	0.000
H13	-2.287	-0.703	0.876
H14	-2.287	-0.703	-0.876
C15	-2.160	-2.669	0.000
H16	-1.748	-3.164	-0.883
H17	-1.748	-3.164	0.883
H18	-3.239	-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		1.0923	1.0915	1.0915	1.5236	2.1617	2.1617	2.7573	4.1911	4.3696	4.3696	5.4542	5.6071	5.6071	6.7197	6.8947	6.8947	7.5996
H2	1.0923		1.7682	1.7682	2.1578	2.4968	2.4968	3.7314	4.9555	5.0056	5.0056	6.3255	6.5347	6.5347	7.4882	7.5854	7.5854	8.4276
H3	1.0915	1.7682		1.7681	2.1705	3.0734	2.5145	2.9615	4.5248	4.9354	4.6081	5.6531	5.5929	5.8635	6.9847	7.3174	7.1008	7.8006
H4	1.0915	1.7682	1.7681		2.1705	2.5145	3.0734	2.9615	4.5248	4.6081	4.9354	5.6531	5.8635	5.5929	6.9847	7.1008	7.3174	7.8006
C5	1.5236	2.1578	2.1705	2.1705		1.0915	1.0915	1.8247	2.7980	2.9323	2.9323	4.1961	4.4896	4.4896	5.3306	5.4623	5.4623	6.2747
H6	2.1617	2.4968	3.0734	2.5145	1.0915		1.7663	2.4076	2.9313	2.6458	3.1814	4.3726	4.9031	4.5764	5.3421	5.2515	5.5407	6.3297
H7	2.1617	2.4968	2.5145	3.0734	1.0915	1.7663		2.4076	2.9313	3.1814	2.6458	4.3726	4.5764	4.9031	5.3421	5.5407	5.2515	6.3297
S8	2.7573	3.7314	2.9615	2.9615	1.8247	2.4076	2.4076		1.8225	2.4074	2.4074	2.7613	2.9189	2.9189	4.1585	4.4977	4.4977	4.9310
C9	4.1911	4.9555	4.5248	4.5248	2.7980	2.9313	2.9313	1.8225		1.0923	1.0923	1.5264	2.1499	2.1499	2.5368	2.8059	2.8059	3.4851
H10	4.3696	5.0056	4.9354	4.6081	2.9323	2.6458	3.1814	2.4074	1.0923		1.7668	2.1628	3.0590	2.5020	2.7850	2.6098	3.1515	3.7846
H11	4.3696	5.0056	4.6081	4.9354	2.9323	3.1814	2.6458	2.4074	1.0923	1.7668		2.1628	2.5020	3.0590	2.7850	3.1515	2.6098	3.7846
C12	5.4542	6.3255	5.6531	5.6531	4.1961	4.3726	4.3726	2.7613	1.5264	2.1628	2.1628		1.0934	1.0934	1.5269	2.1770	2.1770	2.1701
H13	5.6071	6.5347	5.5929	5.8635	4.4896	4.9031	4.5764	2.9189	2.1499	3.0590	2.5020	1.0934		1.7530	2.1567	3.0738	2.5202	2.4926
H14	5.6071	6.5347	5.8635	5.5929	4.4896	4.5764	4.9031	2.9189	2.1499	2.5020	3.0590	1.0934	1.7530		2.1567	2.5202	3.0738	2.4926
C15	6.7197	7.4882	6.9847	6.9847	5.3306	5.3421	5.3421	4.1585	2.5368	2.7850	2.7850	1.5269	2.1567	2.1567		1.0932	1.0932	1.0921
H16	6.8947	7.5854	7.3174	7.1008	5.4623	5.2515	5.5407	4.4977	2.8059	2.6098	3.1515	2.1770	3.0738	2.5202	1.0932		1.7666	1.7649
H17	6.8947	7.5854	7.1008	7.3174	5.4623	5.5407	5.2515	4.4977	2.8059	3.1515	2.6098	2.1770	2.5202	3.0738	1.0932	1.7666		1.7649
H18	7.5996	8.4276	7.8006	7.8006	6.2747	6.3297	6.3297	4.9310	3.4851	3.7846	3.7846	2.1701	2.4926	2.4926	1.0921	1.7649	1.7649

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	110.419	C1	C5	H7	110.419
C1	C5	S8	110.555	H2	C1	H3	108.131
H2	C1	H4	108.131	H2	C1	C5	110.058
H3	C1	H4	108.178	H3	C1	C5	111.117
H4	C1	C5	111.117	C5	S8	C9	100.199
H6	C5	H7	108.013	H6	C5	S8	108.683
H7	C5	S8	108.683	S8	C9	H10	108.767
S8	C9	H11	108.767	S8	C9	C12	110.771
C9	C12	H13	109.178	C9	C12	H14	109.178
C9	C12	C15	112.370	H10	C9	H11	107.947
H10	C9	C12	110.259	H11	C9	C12	110.259
C12	C15	H16	111.301	C12	C15	H17	111.301
C12	C15	H18	110.820	H13	C12	H14	106.575
H13	C12	C15	109.685	H14	C12	C15	109.685
H16	C15	H17	107.799	H16	C15	H18	107.727
H17	C15	H18	107.727

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG
1	C	-0.029	-0.109
2	H	0.037	0.009
3	H	0.046	0.054
4	H	0.046	0.054
5	C	-0.176	0.179
6	H	0.057	0.009
7	H	0.057	0.009
8	S	-0.067	-0.379
9	C	-0.145	-0.073
10	H	0.055	0.057
11	H	0.055	0.057
12	C	-0.076	0.301
13	H	0.041	-0.024
14	H	0.041	-0.024
15	C	-0.037	-0.333
16	H	0.030	0.070
17	H	0.030	0.070
18	H	0.035	0.071

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

	x	y	z	Total
	0.980	-1.295	0.000	1.624
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.406	2.417	0.000
y	2.417	-48.120	0.000
z	0.000	0.000	-48.270

Traceless
	x	y	z
x	3.789	2.417	0.000
y	2.417	-1.782	0.000
z	0.000	0.000	-2.007

Polar
3z²-r²	-4.014
x²-y²	3.714
xy	2.417
xz	0.000
yz	0.000

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

	x	y	z
x	12.049	2.283	0.000
y	2.283	11.754	0.000
z	0.000	0.000	8.341

<r²> (average value of r²) Å²

<r²>	355.419
(<r²>)^1/2	18.853

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

using model chemistry: HF/cc-pVDZ

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: HF/cc-pVDZ

States and conformations

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