CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-592.812418
Energy at 298.15K	-592.825012
Nuclear repulsion energy	294.691753

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3011	17.32
2	A'	3129	3007	28.52
3	A'	3086	2966	12.32
4	A'	3080	2960	30.11
5	A'	3068	2949	1.79
6	A'	3061	2942	19.68
7	A'	3052	2934	22.43
8	A'	1563	1502	4.12
9	A'	1562	1502	10.04
10	A'	1547	1487	3.70
11	A'	1532	1472	2.52
12	A'	1522	1463	10.58
13	A'	1458	1401	6.54
14	A'	1456	1400	14.61
15	A'	1389	1335	1.22
16	A'	1325	1273	17.57
17	A'	1276	1227	30.82
18	A'	1138	1094	5.75
19	A'	1087	1045	12.86
20	A'	1042	1001	0.56
21	A'	1000	961	7.39
22	A'	917	881	5.21
23	A'	730	702	4.04
24	A'	648	623	3.07
25	A'	383	368	1.11
26	A'	291	280	0.94
27	A'	270	260	1.20
28	A'	100	96	0.44
29	A"	3158	3036	20.85
30	A"	3148	3025	44.84
31	A"	3132	3010	0.04
32	A"	3127	3006	9.71
33	A"	3101	2981	0.16
34	A"	1561	1501	10.82
35	A"	1554	1493	11.33
36	A"	1363	1310	0.04
37	A"	1303	1252	0.19
38	A"	1274	1225	0.11
39	A"	1088	1046	1.05
40	A"	1059	1018	0.95
41	A"	888	853	0.01
42	A"	810	778	10.48
43	A"	767	737	6.20
44	A"	248	238	0.05
45	A"	243	234	0.04
46	A"	114	109	1.13
47	A"	56	54	0.23
48	A"	32	31	0.47

Unscaled Zero Point Vibrational Energy (zpe) 35933.2 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34539.0 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 B3PW91/3-21G

A	B	C
0.36585	0.03301	0.03118

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.439	2.274	0.000
H2	3.535	2.260	0.000
H3	2.099	2.816	0.889
H4	2.099	2.816	-0.889
C5	1.896	0.844	0.000
H6	2.212	0.299	-0.894
H7	2.212	0.299	0.894
S8	0.000	0.915	0.000
C9	-0.365	-0.943	0.000
H10	0.091	-1.380	-0.895
H11	0.091	-1.380	0.895
C12	-1.881	-1.161	0.000
H13	-2.315	-0.680	0.885
H14	-2.315	-0.680	-0.885
C15	-2.220	-2.663	0.000
H16	-1.805	-3.153	-0.889
H17	-1.805	-3.153	0.889
H18	-3.306	-2.816	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		1.0969	1.0953	1.0953	1.5298	2.1803	2.1803	2.7919	4.2677	4.4347	4.4347	5.5193	5.6663	5.6663	6.7886	6.9469	6.9469	7.6752
H2	1.0969		1.7791	1.7791	2.1660	2.5289	2.5289	3.7824	5.0469	5.0903	5.0903	6.4062	6.6068	6.6068	7.5737	7.6557	7.6557	8.5183
H3	1.0953	1.7791		1.7785	2.1726	3.0870	2.5196	2.9678	4.5816	4.9818	4.6513	5.6960	5.6301	5.9031	7.0330	7.3507	7.1324	7.8558
H4	1.0953	1.7791	1.7785		2.1726	2.5196	3.0870	2.9678	4.5816	4.6513	4.9818	5.6960	5.9031	5.6301	7.0330	7.1324	7.3507	7.8558
C5	1.5298	2.1660	2.1726	2.1726		1.0942	1.0942	1.8971	2.8820	3.0008	3.0008	4.2762	4.5646	4.5646	5.4077	5.5196	5.5196	6.3602
H6	2.1803	2.5289	3.0870	2.5196	1.0942		1.7889	2.4642	2.9973	2.7052	3.2436	4.4368	4.9617	4.6315	5.4055	5.2967	5.5889	6.3991
H7	2.1803	2.5289	2.5196	3.0870	1.0942	1.7889		2.4642	2.9973	3.2436	2.7052	4.4368	4.6315	4.9617	5.4055	5.5889	5.2967	6.3991
S8	2.7919	3.7824	2.9678	2.9678	1.8971	2.4642	2.4642		1.8939	2.4648	2.4648	2.8016	2.9472	2.9472	4.2111	4.5389	4.5389	4.9848
C9	4.2677	5.0469	4.5816	4.5816	2.8820	2.9973	2.9973	1.8939		1.0951	1.0951	1.5317	2.1577	2.1577	2.5298	2.7836	2.7836	3.4864
H10	4.4347	5.0903	4.9818	4.6513	3.0008	2.7052	3.2436	2.4648	1.0951		1.7902	2.1764	3.0736	2.5054	2.7908	2.5960	3.1500	3.7947
H11	4.4347	5.0903	4.6513	4.9818	3.0008	3.2436	2.7052	2.4648	1.0951	1.7902		2.1764	2.5054	3.0736	2.7908	3.1500	2.5960	3.7947
C12	5.5193	6.4062	5.6960	5.6960	4.2762	4.4368	4.4368	2.8016	1.5317	2.1764	2.1764		1.0972	1.0972	1.5400	2.1831	2.1831	2.1836
H13	5.6663	6.6068	5.6301	5.9031	4.5646	4.9617	4.6315	2.9472	2.1577	3.0736	2.5054	1.0972		1.7708	2.1743	3.0869	2.5259	2.5157
H14	5.6663	6.6068	5.9031	5.6301	4.5646	4.6315	4.9617	2.9472	2.1577	2.5054	3.0736	1.0972	1.7708		2.1743	2.5259	3.0869	2.5157
C15	6.7886	7.5737	7.0330	7.0330	5.4077	5.4055	5.4055	4.2111	2.5298	2.7908	2.7908	1.5400	2.1743	2.1743		1.0969	1.0969	1.0963
H16	6.9469	7.6557	7.3507	7.1324	5.5196	5.2967	5.5889	4.5389	2.7836	2.5960	3.1500	2.1831	3.0869	2.5259	1.0969		1.7780	1.7769
H17	6.9469	7.6557	7.1324	7.3507	5.5196	5.5889	5.2967	4.5389	2.7836	3.1500	2.5960	2.1831	2.5259	3.0869	1.0969	1.7780		1.7769
H18	7.6752	8.5183	7.8558	7.8558	6.3602	6.3991	6.3991	4.9848	3.4864	3.7947	3.7947	2.1836	2.5157	2.5157	1.0963	1.7769	1.7769

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	111.299	C1	C5	H7	111.299
C1	C5	S8	108.642	H2	C1	H3	108.495
H2	C1	H4	108.495	H2	C1	C5	110.009
H3	C1	H4	108.549	H3	C1	C5	110.615
H4	C1	C5	110.615	C5	S8	C9	98.967
H6	C5	H7	109.664	H6	C5	S8	107.905
H7	C5	S8	107.905	S8	C9	H10	108.111
S8	C9	H11	108.111	S8	C9	C12	109.283
C9	C12	H13	109.209	C9	C12	H14	109.209
C9	C12	C15	110.892	H10	C9	H11	109.649
H10	C9	C12	110.803	H11	C9	C12	110.803
C12	C15	H16	110.647	C12	C15	H17	110.647
C12	C15	H18	110.719	H13	C12	H14	107.600
H13	C12	C15	109.932	H14	C12	C15	109.932
H16	C15	H17	108.282	H16	C15	H18	108.226
H17	C15	H18	108.226

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.626
2	H	0.222
3	H	0.231
4	H	0.231
5	C	-0.671
6	H	0.244
7	H	0.244
8	S	0.251
9	C	-0.656
10	H	0.240
11	H	0.240
12	C	-0.440
13	H	0.232
14	H	0.232
15	C	-0.613
16	H	0.211
17	H	0.211
18	H	0.217

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

	x	y	z	Total
	1.093	-1.522	0.000	1.874
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.177	2.939	0.000
y	2.939	-47.117	0.000
z	0.000	0.000	-47.908

Traceless
	x	y	z
x	4.335	2.939	0.000
y	2.939	-1.574	0.000
z	0.000	0.000	-2.761

Polar
3z²-r²	-5.523
x²-y²	3.940
xy	2.939
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	363.213
(<r²>)^1/2	19.058

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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