CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31+G**

	hartrees
Energy at 0K	-595.992147
Energy at 298.15K	-596.004703
HF Energy	-595.992147
Nuclear repulsion energy	298.109769

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 TPSSh/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3118	3001	29.87
2	A'	3113	2996	43.21
3	A'	3046	2932	32.01
4	A'	3046	2931	34.36
5	A'	3042	2928	37.40
6	A'	3036	2922	48.87
7	A'	3031	2917	15.22
8	A'	1525	1467	3.85
9	A'	1524	1466	2.77
10	A'	1511	1454	0.86
11	A'	1504	1448	1.41
12	A'	1495	1439	9.10
13	A'	1425	1371	1.15
14	A'	1423	1370	2.88
15	A'	1376	1324	1.18
16	A'	1310	1261	21.49
17	A'	1258	1211	40.91
18	A'	1120	1078	2.70
19	A'	1067	1027	4.40
20	A'	1046	1007	0.19
21	A'	992	955	4.53
22	A'	904	871	2.56
23	A'	757	729	2.18
24	A'	684	658	1.29
25	A'	373	359	0.36
26	A'	295	284	0.70
27	A'	263	253	1.06
28	A'	101	97	0.28
29	A"	3131	3013	31.16
30	A"	3111	2994	72.47
31	A"	3091	2976	0.02
32	A"	3087	2971	16.42
33	A"	3071	2955	2.42
34	A"	1520	1463	7.66
35	A"	1513	1456	8.77
36	A"	1326	1276	0.49
37	A"	1269	1222	0.04
38	A"	1244	1198	0.05
39	A"	1068	1028	0.68
40	A"	1041	1002	0.11
41	A"	867	834	0.08
42	A"	788	758	3.80
43	A"	744	716	2.47
44	A"	246	236	0.07
45	A"	238	229	0.02
46	A"	112	108	1.08
47	A"	61	59	0.46
48	A"	40	38	0.30

Unscaled Zero Point Vibrational Energy (zpe) 35473.3 cm^-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 34143.0 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 TPSSh/6-31+G**

A	B	C
0.38139	0.03369	0.03188

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

Geometric Data calculated at TPSSh/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.372	2.299	0.000
H2	3.467	2.282	0.000
H3	2.039	2.847	0.887
H4	2.039	2.847	-0.887
C5	1.830	0.868	0.000
H6	2.180	0.329	-0.888
H7	2.180	0.329	0.888
S8	0.000	0.889	0.000
C9	-0.335	-0.909	0.000
H10	0.126	-1.359	-0.888
H11	0.126	-1.359	0.888
C12	-1.845	-1.175	0.000
H13	-2.295	-0.701	0.880
H14	-2.295	-0.701	-0.880
C15	-2.162	-2.677	0.000
H16	-1.746	-3.170	-0.886
H17	-1.746	-3.170	0.886
H18	-3.243	-2.845	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		1.0951	1.0943	1.0943	1.5304	2.1692	2.1692	2.7597	4.1979	4.3835	4.3835	5.4637	5.6178	5.6178	6.7316	6.9030	6.9030	7.6160
H2	1.0951		1.7735	1.7735	2.1632	2.5015	2.5015	3.7365	4.9637	5.0207	5.0207	6.3377	6.5480	6.5480	7.5014	7.5948	7.5948	8.4453
H3	1.0943	1.7735		1.7738	2.1785	3.0834	2.5216	2.9626	4.5310	4.9495	4.6203	5.6608	5.6010	5.8732	6.9958	7.3258	7.1080	7.8163
H4	1.0943	1.7735	1.7738		2.1785	2.5216	3.0834	2.9626	4.5310	4.6203	4.9495	5.6608	5.8732	5.6010	6.9958	7.1080	7.3258	7.8163
C5	1.5304	2.1632	2.1785	2.1785		1.0959	1.0959	1.8301	2.8009	2.9413	2.9413	4.2045	4.5002	4.5002	5.3383	5.4657	5.4657	6.2873
H6	2.1692	2.5015	3.0834	2.5216	1.0959		1.7753	2.4197	2.9406	2.6588	3.1972	4.3876	4.9209	4.5922	5.3549	5.2589	5.5499	6.3469
H7	2.1692	2.5015	2.5216	3.0834	1.0959	1.7753		2.4197	2.9406	3.1972	2.6588	4.3876	4.5922	4.9209	5.3549	5.5499	5.2589	6.3469
S8	2.7597	3.7365	2.9626	2.9626	1.8301	2.4197	2.4197		1.8293	2.4204	2.4204	2.7683	2.9276	2.9276	4.1698	4.5064	4.5064	4.9465
C9	4.1979	4.9637	4.5310	4.5310	2.8009	2.9406	2.9406	1.8293		1.0968	1.0968	1.5333	2.1589	2.1589	2.5419	2.8081	2.8081	3.4942
H10	4.3835	5.0207	4.9495	4.6203	2.9413	2.6588	3.1972	2.4204	1.0968		1.7760	2.1695	3.0694	2.5088	2.7854	2.6044	3.1511	3.7884
H11	4.3835	5.0207	4.6203	4.9495	2.9413	3.1972	2.6588	2.4204	1.0968	1.7760		2.1695	2.5088	3.0694	2.7854	3.1511	2.6044	3.7884
C12	5.4637	6.3377	5.6608	5.6608	4.2045	4.3876	4.3876	2.7683	1.5333	2.1695	2.1695		1.0965	1.0965	1.5349	2.1851	2.1851	2.1789
H13	5.6178	6.5480	5.6010	5.8732	4.5002	4.9209	4.5922	2.9276	2.1589	3.0694	2.5088	1.0965		1.7609	2.1670	3.0849	2.5291	2.5048
H14	5.6178	6.5480	5.8732	5.6010	4.5002	4.5922	4.9209	2.9276	2.1589	2.5088	3.0694	1.0965	1.7609		2.1670	2.5291	3.0849	2.5048
C15	6.7316	7.5014	6.9958	6.9958	5.3383	5.3549	5.3549	4.1698	2.5419	2.7854	2.7854	1.5349	2.1670	2.1670		1.0959	1.0959	1.0949
H16	6.9030	7.5948	7.3258	7.1080	5.4657	5.2589	5.5499	4.5064	2.8081	2.6044	3.1511	2.1851	3.0849	2.5291	1.0959		1.7718	1.7701
H17	6.9030	7.5948	7.1080	7.3258	5.4657	5.5499	5.2589	4.5064	2.8081	3.1511	2.6044	2.1851	2.5291	3.0849	1.0959	1.7718		1.7701
H18	7.6160	8.4453	7.8163	7.8163	6.2873	6.3469	6.3469	4.9465	3.4942	3.7884	3.7884	2.1789	2.5048	2.5048	1.0949	1.7701	1.7701

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	110.276	C1	C5	H7	110.276
C1	C5	S8	110.093	H2	C1	H3	108.200
H2	C1	H4	108.200	H2	C1	C5	109.852
H3	C1	H4	108.278	H3	C1	C5	111.106
H4	C1	C5	111.106	C5	S8	C9	99.882
H6	C5	H7	108.187	H6	C5	S8	108.982
H7	C5	S8	108.982	S8	C9	H10	109.033
S8	C9	H11	109.033	S8	C9	C12	110.514
C9	C12	H13	109.237	C9	C12	H14	109.237
C9	C12	C15	111.881	H10	C9	H11	108.118
H10	C9	C12	110.047	H11	C9	C12	110.047
C12	C15	H16	111.221	C12	C15	H17	111.221
C12	C15	H18	110.785	H13	C12	H14	106.835
H13	C12	C15	109.758	H14	C12	C15	109.758
H16	C15	H17	107.875	H16	C15	H18	107.793
H17	C15	H18	107.793

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.642
2	H	0.161
3	H	0.171
4	H	0.171
5	C	-0.159
6	H	0.176
7	H	0.176
8	S	-0.148
9	C	-0.235
10	H	0.175
11	H	0.175
12	C	-0.252
13	H	0.168
14	H	0.168
15	C	-0.574
16	H	0.154
17	H	0.154
18	H	0.161

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

	x	y	z	Total
	1.009	-1.372	0.000	1.703
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	13.265	2.373	0.000
y	2.373	13.117	0.000
z	0.000	0.000	9.860

<r²> (average value of r²) Å²

<r²>	356.881
(<r²>)^1/2	18.891

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

using model chemistry: TPSSh/6-31+G**

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: TPSSh/6-31+G**

States and conformations

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