CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-44.378696
Energy at 298.15K	-44.391745
Nuclear repulsion energy	133.614683

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	2941	59.77
2	A'	3246	2933	77.61
3	A'	3207	2898	54.56
4	A'	3200	2890	55.23
5	A'	3197	2888	7.70
6	A'	3186	2878	49.52
7	A'	3174	2868	44.22
8	A'	1641	1482	2.70
9	A'	1635	1477	0.89
10	A'	1628	1470	0.88
11	A'	1625	1468	0.13
12	A'	1620	1464	9.91
13	A'	1550	1400	0.36
14	A'	1548	1398	0.71
15	A'	1511	1365	3.01
16	A'	1435	1297	27.93
17	A'	1383	1249	48.93
18	A'	1204	1088	2.20
19	A'	1150	1039	2.05
20	A'	1107	1000	0.66
21	A'	1053	952	2.60
22	A'	964	871	1.47
23	A'	836	755	3.81
24	A'	758	685	2.76
25	A'	410	370	0.32
26	A'	319	288	0.68
27	A'	292	263	0.82
28	A'	115	104	0.24
29	A"	3273	2957	67.96
30	A"	3261	2946	129.81
31	A"	3248	2934	3.00
32	A"	3240	2927	8.46
33	A"	3223	2912	0.94
34	A"	1629	1471	5.84
35	A"	1625	1468	6.98
36	A"	1432	1294	0.52
37	A"	1374	1242	0.11
38	A"	1351	1220	0.21
39	A"	1163	1051	0.54
40	A"	1134	1024	0.00
41	A"	933	843	0.12
42	A"	844	763	1.98
43	A"	796	719	1.32
44	A"	259	234	0.11
45	A"	253	228	0.04
46	A"	124	112	1.14
47	A"	76	69	0.64
48	A"	55	50	0.25

Unscaled Zero Point Vibrational Energy (zpe) 37768.0 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 34119.6 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 HF/CEP-121G*

A	B	C
0.38751	0.03361	0.03184

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.152	-3.211	0.000
H2	-2.150	-3.642	0.000
H3	-0.628	-3.571	0.880
H4	-0.628	-3.571	-0.880
C5	-1.245	-1.680	0.000
H6	-1.781	-1.335	-0.879
H7	-1.781	-1.335	0.879
S8	0.428	-0.943	0.000
C9	0.000	0.834	0.000
H10	-0.601	1.050	-0.879
H11	-0.601	1.050	0.879
C12	1.270	1.697	0.000
H13	1.871	1.453	0.873
H14	1.871	1.453	-0.873
C15	0.944	3.199	0.000
H16	0.367	3.478	-0.879
H17	0.367	3.478	0.879
H18	1.856	3.791	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		1.0874	1.0862	1.0862	1.5337	2.1647	2.1647	2.7641	4.2053	4.3856	4.3856	5.4726	5.6258	5.6258	6.7433	6.9147	6.9147	7.6206
H2	1.0874		1.7600	1.7600	2.1615	2.4967	2.4967	3.7330	4.9659	5.0197	5.0197	6.3408	6.5494	6.5494	7.5083	7.6030	7.6030	8.4444
H3	1.0862	1.7600		1.7603	2.1757	3.0701	2.5161	2.9663	4.5358	4.9453	4.6217	5.6682	5.6112	5.8788	7.0054	7.3329	7.1187	7.8199
H4	1.0862	1.7600	1.7603		2.1757	2.5161	3.0701	2.9663	4.5358	4.6217	4.9453	5.6682	5.8788	5.6112	7.0054	7.1187	7.3329	7.8199
C5	1.5337	2.1615	2.1757	2.1757		1.0858	1.0858	1.8278	2.8048	2.9396	2.9396	4.2101	4.5037	4.5037	5.3468	5.4744	5.4744	6.2885
H6	2.1647	2.4967	3.0701	2.5161	1.0858		1.7581	2.4094	2.9408	2.6614	3.1898	4.3902	4.9172	4.5944	5.3620	5.2702	5.5558	6.3464
H7	2.1647	2.4967	2.5161	3.0701	1.0858	1.7581		2.4094	2.9408	3.1898	2.6614	4.3902	4.5944	4.9172	5.3620	5.5558	5.2702	6.3464
S8	2.7641	3.7330	2.9663	2.9663	1.8278	2.4094	2.4094		1.8272	2.4088	2.4088	2.7704	2.9298	2.9298	4.1732	4.5071	4.5071	4.9446
C9	4.2053	4.9659	4.5358	4.5358	2.8048	2.9408	2.9408	1.8272		1.0866	1.0866	1.5356	2.1555	2.1555	2.5463	2.8102	2.8102	3.4915
H10	4.3856	5.0197	4.9453	4.6217	2.9396	2.6614	3.1898	2.4088	1.0866		1.7585	2.1658	3.0564	2.5040	2.7881	2.6130	3.1497	3.7840
H11	4.3856	5.0197	4.6217	4.9453	2.9396	3.1898	2.6614	2.4088	1.0866	1.7585		2.1658	2.5040	3.0564	2.7881	3.1497	2.6130	3.7840
C12	5.4726	6.3408	5.6682	5.6682	4.2101	4.3902	4.3902	2.7704	1.5356	2.1658	2.1658		1.0876	1.0876	1.5370	2.1818	2.1818	2.1750
H13	5.6258	6.5494	5.6112	5.8788	4.5037	4.9172	4.5944	2.9298	2.1555	3.0564	2.5040	1.0876		1.7468	2.1608	3.0711	2.5218	2.4963
H14	5.6258	6.5494	5.8788	5.6112	4.5037	4.5944	4.9172	2.9298	2.1555	2.5040	3.0564	1.0876	1.7468		2.1608	2.5218	3.0711	2.4963
C15	6.7433	7.5083	7.0054	7.0054	5.3468	5.3620	5.3620	4.1732	2.5463	2.7881	2.7881	1.5370	2.1608	2.1608		1.0881	1.0881	1.0873
H16	6.9147	7.6030	7.3329	7.1187	5.4744	5.2702	5.5558	4.5071	2.8102	2.6130	3.1497	2.1818	3.0711	2.5218	1.0881		1.7589	1.7570
H17	6.9147	7.6030	7.1187	7.3329	5.4744	5.5558	5.2702	4.5071	2.8102	3.1497	2.6130	2.1818	2.5218	3.0711	1.0881	1.7589		1.7570
H18	7.6206	8.4444	7.8199	7.8199	6.2885	6.3464	6.3464	4.9446	3.4915	3.7840	3.7840	2.1750	2.4963	2.4963	1.0873	1.7570	1.7570

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	110.286	C1	C5	H7	110.286
C1	C5	S8	110.319	H2	C1	H3	108.133
H2	C1	H4	108.133	H2	C1	C5	109.937
H3	C1	H4	108.253	H3	C1	C5	111.139
H4	C1	C5	111.139	C5	S8	C9	100.240
H6	C5	H7	108.109	H6	C5	S8	108.894
H7	C5	S8	108.894	S8	C9	H10	108.855
S8	C9	H11	108.855	S8	C9	C12	110.644
C9	C12	H13	109.322	C9	C12	H14	109.322
C9	C12	C15	111.930	H10	C9	H11	108.039
H10	C9	C12	110.193	H11	C9	C12	110.193
C12	C15	H16	111.286	C12	C15	H17	111.286
C12	C15	H18	110.782	H13	C12	H14	106.844
H13	C12	C15	109.644	H14	C12	C15	109.644
H16	C15	H17	107.854	H16	C15	H18	107.736
H17	C15	H18	107.736

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.517
2	H	0.169
3	H	0.171
4	H	0.171
5	C	-0.289
6	H	0.166
7	H	0.166
8	S	-0.058
9	C	-0.347
10	H	0.164
11	H	0.164
12	C	-0.251
13	H	0.159
14	H	0.159
15	C	-0.507
16	H	0.152
17	H	0.152
18	H	0.177

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

	x	y	z	Total
	-1.532	0.848	0.000	1.751
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.205	3.475	0.000
y	3.475	-45.190	0.000
z	0.000	0.000	-47.564

Traceless
	x	y	z
x	0.171	3.475	0.000
y	3.475	1.695	0.000
z	0.000	0.000	-1.866

Polar
3z²-r²	-3.733
x²-y²	-1.016
xy	3.475
xz	0.000
yz	0.000

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

	x	y	z
x	10.694	1.493	0.000
y	1.493	13.627	0.000
z	0.000	0.000	9.066

<r²> (average value of r²) Å²

<r²>	282.855
(<r²>)^1/2	16.818

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

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

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