CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-594.243328
Energy at 298.15K	-594.256005
HF Energy	-593.723525
Nuclear repulsion energy	292.920933

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3147	3011	25.71
2	A'	3143	3007	37.38
3	A'	3091	2957	18.08
4	A'	3078	2945	38.25
5	A'	3066	2933	25.15
6	A'	3065	2932	8.19
7	A'	3056	2924	27.97
8	A'	1581	1513	4.56
9	A'	1574	1506	3.31
10	A'	1569	1501	1.73
11	A'	1561	1493	1.16
12	A'	1552	1485	10.44
13	A'	1493	1428	3.91
14	A'	1486	1421	4.45
15	A'	1433	1371	0.93
16	A'	1371	1312	23.13
17	A'	1327	1270	31.89
18	A'	1158	1108	4.16
19	A'	1106	1059	5.75
20	A'	1073	1027	0.40
21	A'	1029	984	4.60
22	A'	930	890	2.94
23	A'	736	704	2.18
24	A'	652	624	1.58
25	A'	385	368	0.60
26	A'	292	280	0.80
27	A'	271	259	1.09
28	A'	104	100	0.36
29	A"	3167	3030	35.84
30	A"	3148	3012	67.09
31	A"	3144	3008	7.24
32	A"	3136	3001	2.40
33	A"	3106	2972	1.59
34	A"	1572	1504	7.18
35	A"	1564	1497	7.52
36	A"	1370	1311	0.17
37	A"	1326	1268	0.00
38	A"	1310	1253	0.01
39	A"	1114	1066	0.97
40	A"	1090	1042	0.11
41	A"	913	873	0.10
42	A"	826	791	5.43
43	A"	782	748	3.49
44	A"	250	239	0.01
45	A"	245	235	0.10
46	A"	114	110	1.15
47	A"	58	55	0.24
48	A"	39	37	0.30

Unscaled Zero Point Vibrational Energy (zpe) 36299.8 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 34731.7 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 MP2/6-31G

A	B	C
0.36050	0.03252	0.03070

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.498	2.254	0.000
H2	3.596	2.199	0.000
H3	2.181	2.814	0.890
H4	2.181	2.814	-0.890
C5	1.903	0.836	0.000
H6	2.213	0.279	-0.893
H7	2.213	0.279	0.893
S8	0.000	0.932	0.000
C9	-0.381	-0.931	0.000
H10	0.077	-1.375	-0.894
H11	0.077	-1.375	0.894
C12	-1.903	-1.163	0.000
H13	-2.345	-0.679	0.884
H14	-2.345	-0.679	-0.884
C15	-2.254	-2.669	0.000
H16	-1.843	-3.167	-0.890
H17	-1.843	-3.167	0.890
H18	-3.343	-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		1.0993	1.0979	1.0979	1.5373	2.1861	2.1861	2.8255	4.2931	4.4523	4.4523	5.5709	5.7300	5.7300	6.8418	7.0014	7.0014	7.7339
H2	1.0993		1.7801	1.7801	2.1733	2.5296	2.5296	3.8122	5.0611	5.0944	5.0944	6.4447	6.6601	6.6601	7.6104	7.6922	7.6922	8.5613
H3	1.0979	1.7801		1.7792	2.1866	3.0994	2.5355	3.0148	4.6242	5.0154	4.6875	5.7693	5.7174	5.9862	7.1082	7.4254	7.2090	7.9376
H4	1.0979	1.7801	1.7792		2.1866	2.5355	3.0994	3.0148	4.6242	4.6875	5.0154	5.7693	5.9862	5.7174	7.1082	7.2090	7.4254	7.9376
C5	1.5373	2.1733	2.1866	2.1866		1.0972	1.0972	1.9055	2.8880	3.0034	3.0034	4.2987	4.5959	4.5959	5.4375	5.5543	5.5543	6.3919
H6	2.1861	2.5296	3.0994	2.5355	1.0972		1.7860	2.4741	2.9983	2.7007	3.2385	4.4510	4.9847	4.6572	5.4256	5.3219	5.6127	6.4217
H7	2.1861	2.5296	2.5355	3.0994	1.0972	1.7860		2.4741	2.9983	3.2385	2.7007	4.4510	4.6572	4.9847	5.4256	5.6127	5.3219	6.4217
S8	2.8255	3.8122	3.0148	3.0148	1.9055	2.4741	2.4741		1.9023	2.4759	2.4759	2.8303	2.9796	2.9796	4.2488	4.5823	4.5823	5.0226
C9	4.2931	5.0611	4.6242	4.6242	2.8880	2.9983	2.9983	1.9023		1.0985	1.0985	1.5390	2.1682	2.1682	2.5549	2.8159	2.8159	3.5106
H10	4.4523	5.0944	5.0154	4.6875	3.0034	2.7007	3.2385	2.4759	1.0985		1.7884	2.1829	3.0845	2.5202	2.8124	2.6269	3.1755	3.8176
H11	4.4523	5.0944	4.6875	5.0154	3.0034	3.2385	2.7007	2.4759	1.0985	1.7884		2.1829	2.5202	3.0845	2.8124	3.1755	2.6269	3.8176
C12	5.5709	6.4447	5.7693	5.7693	4.2987	4.4510	4.4510	2.8303	1.5390	2.1829	2.1829		1.1006	1.1006	1.5468	2.1940	2.1940	2.1926
H13	5.7300	6.6601	5.7174	5.9862	4.5959	4.9847	4.6572	2.9796	2.1682	3.0845	2.5202	1.1006		1.7682	2.1796	3.0969	2.5383	2.5188
H14	5.7300	6.6601	5.9862	5.7174	4.5959	4.6572	4.9847	2.9796	2.1682	2.5202	3.0845	1.1006	1.7682		2.1796	2.5383	3.0969	2.5188
C15	6.8418	7.6104	7.1082	7.1082	5.4375	5.4256	5.4256	4.2488	2.5549	2.8124	2.8124	1.5468	2.1796	2.1796		1.0996	1.0996	1.0988
H16	7.0014	7.6922	7.4254	7.2090	5.5543	5.3219	5.6127	4.5823	2.8159	2.6269	3.1755	2.1940	3.0969	2.5383	1.0996		1.7801	1.7791
H17	7.0014	7.6922	7.2090	7.4254	5.5543	5.6127	5.3219	4.5823	2.8159	3.1755	2.6269	2.1940	2.5383	3.0969	1.0996	1.7801		1.7791
H18	7.7339	8.5613	7.9376	7.9376	6.3919	6.4217	6.4217	5.0226	3.5106	3.8176	3.8176	2.1926	2.5188	2.5188	1.0988	1.7791	1.7791

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	111.055	C1	C5	H7	111.055
C1	C5	S8	109.846	H2	C1	H3	108.233
H2	C1	H4	108.233	H2	C1	C5	109.925
H3	C1	H4	108.252	H3	C1	C5	111.051
H4	C1	C5	111.051	C5	S8	C9	98.653
H6	C5	H7	108.947	H6	C5	S8	107.916
H7	C5	S8	107.916	S8	C9	H10	108.184
S8	C9	H11	108.184	S8	C9	C12	110.219
C9	C12	H13	109.336	C9	C12	H14	109.336
C9	C12	C15	111.782	H10	C9	H11	108.975
H10	C9	C12	110.603	H11	C9	C12	110.603
C12	C15	H16	110.873	C12	C15	H17	110.873
C12	C15	H18	110.805	H13	C12	H14	106.898
H13	C12	C15	109.683	H14	C12	C15	109.683
H16	C15	H17	108.080	H16	C15	H18	108.046
H17	C15	H18	108.046

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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