CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-595.937564
Energy at 298.15K	-595.950000
HF Energy	-595.937564
Nuclear repulsion energy	298.505771

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3050	3008	29.21
2	A'	3047	3004	42.21
3	A'	2984	2942	32.53
4	A'	2982	2940	46.28
5	A'	2976	2934	39.46
6	A'	2974	2933	27.88
7	A'	2965	2923	20.48
8	A'	1481	1460	3.86
9	A'	1476	1456	2.00
10	A'	1466	1445	0.47
11	A'	1459	1439	0.91
12	A'	1451	1431	6.94
13	A'	1385	1365	1.46
14	A'	1380	1361	2.23
15	A'	1342	1323	0.06
16	A'	1273	1255	13.63
17	A'	1226	1209	37.40
18	A'	1097	1081	2.27
19	A'	1042	1028	3.86
20	A'	1023	1009	0.21
21	A'	971	957	4.88
22	A'	888	876	2.33
23	A'	737	727	2.39
24	A'	660	651	1.27
25	A'	376	371	0.28
26	A'	294	289	0.51
27	A'	268	264	0.78
28	A'	101	99	0.28
29	A"	3060	3017	32.85
30	A"	3044	3001	70.95
31	A"	3020	2978	3.35
32	A"	3014	2971	19.24
33	A"	2998	2956	3.45
34	A"	1473	1452	6.41
35	A"	1463	1443	7.52
36	A"	1298	1280	0.23
37	A"	1241	1224	0.01
38	A"	1218	1201	0.05
39	A"	1046	1031	0.90
40	A"	1017	1003	0.07
41	A"	855	843	0.02
42	A"	777	766	4.09
43	A"	736	726	2.72
44	A"	235	232	0.02
45	A"	229	226	0.10
46	A"	106	105	0.88
47	A"	50	49	0.46
48	A"	27	27	0.18

Unscaled Zero Point Vibrational Energy (zpe) 34639.0 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 34154.1 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 B97D3/cc-pVTZ

A	B	C
0.37995	0.03383	0.03199

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.397	2.266	0.000
H2	3.492	2.237	0.000
H3	2.071	2.819	0.886
H4	2.071	2.819	-0.886
C5	1.833	0.849	0.000
H6	2.165	0.298	-0.887
H7	2.165	0.298	0.887
S8	0.000	0.898	0.000
C9	-0.346	-0.901	0.000
H10	0.120	-1.347	-0.887
H11	0.120	-1.347	0.887
C12	-1.851	-1.162	0.000
H13	-2.300	-0.684	0.879
H14	-2.300	-0.684	-0.879
C15	-2.173	-2.659	0.000
H16	-1.756	-3.153	-0.885
H17	-1.756	-3.153	0.885
H18	-3.254	-2.829	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		1.0952	1.0944	1.0944	1.5256	2.1710	2.1710	2.7602	4.1896	4.3619	4.3619	5.4587	5.6154	5.6154	6.7186	6.8847	6.8847	7.6090
H2	1.0952		1.7731	1.7731	2.1637	2.5114	2.5114	3.7401	4.9574	5.0004	5.0004	6.3326	6.5458	6.5458	7.4875	7.5750	7.5750	8.4367
H3	1.0944	1.7731		1.7716	2.1737	3.0837	2.5234	2.9605	4.5237	4.9302	4.6005	5.6582	5.6010	5.8724	6.9859	7.3109	7.0932	7.8130
H4	1.0944	1.7731	1.7716		2.1737	2.5234	3.0837	2.9605	4.5237	4.6005	4.9302	5.6582	5.8724	5.6010	6.9859	7.0932	7.3109	7.8130
C5	1.5256	2.1637	2.1737	2.1737		1.0956	1.0956	1.8333	2.7939	2.9225	2.9225	4.1966	4.4940	4.4940	5.3242	5.4476	5.4476	6.2771
H6	2.1710	2.5114	3.0837	2.5234	1.0956		1.7734	2.4156	2.9204	2.6248	3.1678	4.3644	4.9007	4.5717	5.3244	5.2237	5.5160	6.3195
H7	2.1710	2.5114	2.5234	3.0837	1.0956	1.7734		2.4156	2.9204	3.1678	2.6248	4.3644	4.5717	4.9007	5.3244	5.5160	5.2237	6.3195
S8	2.7602	3.7401	2.9605	2.9605	1.8333	2.4156	2.4156		1.8317	2.4167	2.4167	2.7692	2.9260	2.9260	4.1679	4.5029	4.5029	4.9476
C9	4.1896	4.9574	4.5237	4.5237	2.7939	2.9204	2.9204	1.8317		1.0964	1.0964	1.5278	2.1536	2.1536	2.5356	2.8007	2.8007	3.4896
H10	4.3619	5.0004	4.9302	4.6005	2.9225	2.6248	3.1678	2.4167	1.0964		1.7737	2.1692	3.0679	2.5089	2.7865	2.6041	3.1497	3.7906
H11	4.3619	5.0004	4.6005	4.9302	2.9225	3.1678	2.6248	2.4167	1.0964	1.7737		2.1692	2.5089	3.0679	2.7865	3.1497	2.6041	3.7906
C12	5.4587	6.3326	5.6582	5.6582	4.1966	4.3644	4.3644	2.7692	1.5278	2.1692	2.1692		1.0965	1.0965	1.5311	2.1808	2.1808	2.1790
H13	5.6154	6.5458	5.6010	5.8724	4.4940	4.9007	4.5717	2.9260	2.1536	3.0679	2.5089	1.0965		1.7575	2.1655	3.0827	2.5283	2.5070
H14	5.6154	6.5458	5.8724	5.6010	4.4940	4.5717	4.9007	2.9260	2.1536	2.5089	3.0679	1.0965	1.7575		2.1655	2.5283	3.0827	2.5070
C15	6.7186	7.4875	6.9859	6.9859	5.3242	5.3244	5.3244	4.1679	2.5356	2.7865	2.7865	1.5311	2.1655	2.1655		1.0958	1.0958	1.0947
H16	6.8847	7.5750	7.3109	7.0932	5.4476	5.2237	5.5160	4.5029	2.8007	2.6041	3.1497	2.1808	3.0827	2.5283	1.0958		1.7698	1.7699
H17	6.8847	7.5750	7.0932	7.3109	5.4476	5.5160	5.2237	4.5029	2.8007	3.1497	2.6041	2.1808	2.5283	3.0827	1.0958	1.7698		1.7699
H18	7.6090	8.4367	7.8130	7.8130	6.2771	6.3195	6.3195	4.9476	3.4896	3.7906	3.7906	2.1790	2.5070	2.5070	1.0947	1.7699	1.7699

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	110.581	C1	C5	H7	110.581
C1	C5	S8	110.465	H2	C1	H3	108.103
H2	C1	H4	108.103	H2	C1	C5	110.367
H3	C1	H4	108.065	H3	C1	C5	111.045
H4	C1	C5	111.045	C5	S8	C9	99.879
H6	C5	H7	107.878	H6	C5	S8	108.630
H7	C5	S8	108.630	S8	C9	H10	108.736
S8	C9	H11	108.736	S8	C9	C12	110.996
C9	C12	H13	109.163	C9	C12	H14	109.163
C9	C12	C15	112.151	H10	C9	H11	107.814
H10	C9	C12	110.239	H11	C9	C12	110.239
C12	C15	H16	111.136	C12	C15	H17	111.136
C12	C15	H18	111.209	H13	C12	H14	106.499
H13	C12	C15	109.849	H14	C12	C15	109.849
H16	C15	H17	107.704	H16	C15	H18	107.744
H17	C15	H18	107.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.264
2	H	0.085
3	H	0.092
4	H	0.092
5	C	-0.132
6	H	0.087
7	H	0.087
8	S	-0.112
9	C	-0.114
10	H	0.081
11	H	0.081
12	C	-0.129
13	H	0.083
14	H	0.083
15	C	-0.268
16	H	0.080
17	H	0.080
18	H	0.087

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

	x	y	z	Total
	0.881	-1.227	0.000	1.510
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.208	2.276	0.000
y	2.276	-47.893	0.000
z	0.000	0.000	-47.987

Traceless
	x	y	z
x	3.732	2.276	0.000
y	2.276	-1.795	0.000
z	0.000	0.000	-1.937

Polar
3z²-r²	-3.874
x²-y²	3.685
xy	2.276
xz	0.000
yz	0.000

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

	x	y	z
x	14.259	2.840	0.000
y	2.840	13.959	0.000
z	0.000	0.000	9.753

<r²> (average value of r²) Å²

<r²>	355.679
(<r²>)^1/2	18.859

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

using model chemistry: B97D3/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: B97D3/cc-pVTZ

States and conformations

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