CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-594.684230
Energy at 298.15K	-594.697088
HF Energy	-593.839532
Nuclear repulsion energy	299.580920

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3186	2991	22.09
2	A'	3181	2985	30.44
3	A'	3111	2920	18.15
4	A'	3108	2917	18.42
5	A'	3107	2917	41.03
6	A'	3099	2909	29.19
7	A'	3097	2907	4.14
8	A'	1572	1475	4.11
9	A'	1565	1469	1.36
10	A'	1558	1462	1.77
11	A'	1556	1461	0.71
12	A'	1550	1455	11.60
13	A'	1477	1386	5.25
14	A'	1476	1386	0.60
15	A'	1441	1353	3.48
16	A'	1373	1289	19.14
17	A'	1323	1242	22.10
18	A'	1162	1091	3.11
19	A'	1111	1042	5.06
20	A'	1096	1029	0.12
21	A'	1039	975	3.16
22	A'	945	887	2.02
23	A'	812	762	0.74
24	A'	734	689	0.32
25	A'	400	375	0.33
26	A'	314	294	0.66
27	A'	284	267	0.81
28	A'	113	106	0.28
29	A"	3195	2999	23.95
30	A"	3178	2982	51.75
31	A"	3159	2965	0.90
32	A"	3155	2961	19.66
33	A"	3138	2945	0.41
34	A"	1560	1464	7.50
35	A"	1553	1458	7.88
36	A"	1366	1282	0.23
37	A"	1316	1235	0.00
38	A"	1296	1217	0.03
39	A"	1124	1055	1.14
40	A"	1096	1029	0.07
41	A"	907	851	0.08
42	A"	822	771	4.63
43	A"	775	727	3.05
44	A"	257	241	0.07
45	A"	252	237	0.05
46	A"	122	115	1.02
47	A"	68	64	0.38
48	A"	49	46	0.26

Unscaled Zero Point Vibrational Energy (zpe) 36587.9 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 34341.4 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 MP3/6-31G*

A	B	C
0.38072	0.03415	0.03229

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.393	2.250	0.000
H2	3.487	2.213	0.000
H3	2.071	2.804	0.886
H4	2.071	2.804	-0.886
C5	1.819	0.836	0.000
H6	2.159	0.289	-0.885
H7	2.159	0.289	0.885
S8	0.000	0.896	0.000
C9	-0.341	-0.890	0.000
H10	0.115	-1.346	-0.886
H11	0.115	-1.346	0.886
C12	-1.847	-1.151	0.000
H13	-2.296	-0.675	0.879
H14	-2.296	-0.675	-0.879
C15	-2.166	-2.646	0.000
H16	-1.748	-3.137	-0.885
H17	-1.748	-3.137	0.885
H18	-3.247	-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		1.0942	1.0936	1.0936	1.5262	2.1643	2.1643	2.7502	4.1644	4.3481	4.3481	5.4356	5.5963	5.5963	6.6902	6.8524	6.8524	7.5813
H2	1.0942		1.7723	1.7723	2.1625	2.4993	2.4993	3.7276	4.9281	4.9816	4.9816	6.3058	6.5234	6.5234	7.4540	7.5371	7.5371	8.4042
H3	1.0936	1.7723		1.7720	2.1728	3.0773	2.5164	2.9520	4.5001	4.9177	4.5874	5.6365	5.5829	5.8553	6.9594	7.2810	7.0622	7.7873
H4	1.0936	1.7723	1.7720		2.1728	2.5164	3.0773	2.9520	4.5001	4.5874	4.9177	5.6365	5.8553	5.5829	6.9594	7.0622	7.2810	7.7873
C5	1.5262	2.1625	2.1728	2.1728		1.0947	1.0947	1.8205	2.7658	2.9068	2.9068	4.1699	4.4713	4.4713	5.2921	5.4124	5.4124	6.2452
H6	2.1643	2.4993	3.0773	2.5164	1.0947		1.7706	2.4114	2.9033	2.6175	3.1605	4.3482	4.8881	4.5585	5.3015	5.1967	5.4901	6.2970
H7	2.1643	2.4993	2.5164	3.0773	1.0947	1.7706		2.4114	2.9033	3.1605	2.6175	4.3482	4.5585	4.8881	5.3015	5.4901	5.1967	6.2970
S8	2.7502	3.7276	2.9520	2.9520	1.8205	2.4114	2.4114		1.8183	2.4129	2.4129	2.7564	2.9173	2.9173	4.1513	4.4832	4.4832	4.9311
C9	4.1644	4.9281	4.5001	4.5001	2.7658	2.9033	2.9033	1.8183		1.0959	1.0959	1.5278	2.1540	2.1540	2.5319	2.7944	2.7944	3.4855
H10	4.3481	4.9816	4.9177	4.5874	2.9068	2.6175	3.1605	2.4129	1.0959		1.7718	2.1617	3.0628	2.5029	2.7711	2.5845	3.1332	3.7749
H11	4.3481	4.9816	4.5874	4.9177	2.9068	3.1605	2.6175	2.4129	1.0959	1.7718		2.1617	2.5029	3.0628	2.7711	3.1332	2.5845	3.7749
C12	5.4356	6.3058	5.6365	5.6365	4.1699	4.3482	4.3482	2.7564	1.5278	2.1617	2.1617		1.0961	1.0961	1.5289	2.1768	2.1768	2.1755
H13	5.5963	6.5234	5.5829	5.8553	4.4713	4.8881	4.5585	2.9173	2.1540	3.0628	2.5029	1.0961		1.7587	2.1623	3.0783	2.5222	2.5023
H14	5.5963	6.5234	5.8553	5.5829	4.4713	4.5585	4.8881	2.9173	2.1540	2.5029	3.0628	1.0961	1.7587		2.1623	2.5222	3.0783	2.5023
C15	6.6902	7.4540	6.9594	6.9594	5.2921	5.3015	5.3015	4.1513	2.5319	2.7711	2.7711	1.5289	2.1623	2.1623		1.0951	1.0951	1.0942
H16	6.8524	7.5371	7.2810	7.0622	5.4124	5.1967	5.4901	4.4832	2.7944	2.5845	3.1332	2.1768	3.0783	2.5222	1.0951		1.7708	1.7700
H17	6.8524	7.5371	7.0622	7.2810	5.4124	5.4901	5.1967	4.4832	2.7944	3.1332	2.5845	2.1768	2.5222	3.0783	1.0951	1.7708		1.7700
H18	7.5813	8.4042	7.7873	7.7873	6.2452	6.2970	6.2970	4.9311	3.4855	3.7749	3.7749	2.1755	2.5023	2.5023	1.0942	1.7700	1.7700

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	110.245	C1	C5	H7	110.245
C1	C5	S8	110.218	H2	C1	H3	108.204
H2	C1	H4	108.204	H2	C1	C5	110.133
H3	C1	H4	108.223	H3	C1	C5	110.989
H4	C1	C5	110.989	C5	S8	C9	98.946
H6	C5	H7	107.942	H6	C5	S8	109.071
H7	C5	S8	109.071	S8	C9	H10	109.268
S8	C9	H11	109.268	S8	C9	C12	110.629
C9	C12	H13	109.256	C9	C12	H14	109.256
C9	C12	C15	111.850	H10	C9	H11	107.885
H10	C9	C12	109.870	H11	C9	C12	109.870
C12	C15	H16	111.022	C12	C15	H17	111.022
C12	C15	H18	110.976	H13	C12	H14	106.695
H13	C12	C15	109.823	H14	C12	C15	109.823
H16	C15	H17	107.894	H16	C15	H18	107.892
H17	C15	H18	107.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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