CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-593.859064
Energy at 298.15K	-593.872167
Nuclear repulsion energy	299.826036

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	2941	41.32
2	A'	3251	2934	54.38
3	A'	3204	2892	40.96
4	A'	3197	2886	47.83
5	A'	3192	2881	4.06
6	A'	3189	2879	38.23
7	A'	3178	2869	30.77
8	A'	1638	1478	2.44
9	A'	1632	1473	0.89
10	A'	1625	1467	0.77
11	A'	1623	1464	0.07
12	A'	1617	1459	11.76
13	A'	1551	1400	0.88
14	A'	1549	1398	0.90
15	A'	1515	1368	3.15
16	A'	1441	1300	22.89
17	A'	1391	1255	38.85
18	A'	1211	1093	2.53
19	A'	1157	1044	4.25
20	A'	1113	1005	0.41
21	A'	1061	958	2.82
22	A'	971	876	1.58
23	A'	840	758	2.93
24	A'	758	685	1.88
25	A'	416	376	0.40
26	A'	323	292	0.79
27	A'	296	267	0.83
28	A'	117	105	0.27
29	A"	3272	2953	46.71
30	A"	3257	2940	98.42
31	A"	3245	2929	4.98
32	A"	3239	2924	1.71
33	A"	3220	2907	0.00
34	A"	1627	1468	5.57
35	A"	1622	1464	6.10
36	A"	1438	1298	0.28
37	A"	1382	1247	0.02
38	A"	1358	1226	0.03
39	A"	1173	1059	0.47
40	A"	1143	1031	0.06
41	A"	942	850	0.05
42	A"	853	770	3.08
43	A"	803	725	1.95
44	A"	263	237	0.06
45	A"	258	232	0.09
46	A"	128	115	1.13
47	A"	78	70	0.56
48	A"	56	51	0.30

Unscaled Zero Point Vibrational Energy (zpe) 37834.0 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 34149.0 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 HF/6-31G**

A	B	C
0.39148	0.03391	0.03212

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.353	2.307	0.000
H2	3.439	2.297	0.000
H3	2.021	2.849	0.879
H4	2.021	2.849	-0.879
C5	1.818	0.878	0.000
H6	2.169	0.346	-0.877
H7	2.169	0.346	0.877
S8	0.000	0.880	0.000
C9	-0.331	-0.906	0.000
H10	0.129	-1.350	-0.877
H11	0.129	-1.350	0.877
C12	-1.834	-1.179	0.000
H13	-2.284	-0.712	0.872
H14	-2.284	-0.712	-0.872
C15	-2.145	-2.676	0.000
H16	-1.731	-3.164	-0.878
H17	-1.731	-3.164	0.878
H18	-3.217	-2.848	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		1.0854	1.0846	1.0846	1.5254	2.1561	2.1561	2.7519	4.1864	4.3690	4.3690	5.4485	5.6016	5.6016	6.7126	6.8836	6.8836	7.5888
H2	1.0854		1.7568	1.7568	2.1536	2.4874	2.4874	3.7191	4.9463	5.0022	5.0022	6.3155	6.5240	6.5240	7.4768	7.5710	7.5710	8.4117
H3	1.0846	1.7568		1.7570	2.1673	3.0612	2.5077	2.9552	4.5170	4.9288	4.6055	5.6446	5.5871	5.8548	6.9750	7.3022	7.0878	7.7882
H4	1.0846	1.7568	1.7570		2.1673	2.5077	3.0612	2.9552	4.5170	4.6055	4.9288	5.6446	5.8548	5.5871	6.9750	7.0878	7.3022	7.7882
C5	1.5254	2.1536	2.1673	2.1673		1.0845	1.0845	1.8183	2.7932	2.9305	2.9305	4.1921	4.4853	4.4853	5.3233	5.4507	5.4507	6.2635
H6	2.1561	2.4874	3.0612	2.5077	1.0845		1.7542	2.4002	2.9303	2.6530	3.1806	4.3730	4.8999	4.5772	5.3397	5.2473	5.5330	6.3226
H7	2.1561	2.4874	2.5077	3.0612	1.0845	1.7542		2.4002	2.9303	3.1806	2.6530	4.3730	4.5772	4.8999	5.3397	5.5330	5.2473	6.3226
S8	2.7519	3.7191	2.9552	2.9552	1.8183	2.4002	2.4002		1.8164	2.3997	2.3997	2.7577	2.9175	2.9175	4.1526	4.4858	4.4858	4.9236
C9	4.1864	4.9463	4.5170	4.5170	2.7932	2.9303	2.9303	1.8164		1.0853	1.0853	1.5280	2.1476	2.1476	2.5344	2.7984	2.7984	3.4782
H10	4.3690	5.0022	4.9288	4.6055	2.9305	2.6530	3.1806	2.3997	1.0853		1.7547	2.1569	3.0475	2.4956	2.7746	2.5985	3.1357	3.7690
H11	4.3690	5.0022	4.6055	4.9288	2.9305	3.1806	2.6530	2.3997	1.0853	1.7547		2.1569	2.4956	3.0475	2.7746	3.1357	2.5985	3.7690
C12	5.4485	6.3155	5.6446	5.6446	4.1921	4.3730	4.3730	2.7577	1.5280	2.1569	2.1569		1.0864	1.0864	1.5283	2.1726	2.1726	2.1666
H13	5.6016	6.5240	5.5871	5.8548	4.4853	4.8999	4.5772	2.9175	2.1476	3.0475	2.4956	1.0864		1.7433	2.1527	3.0621	2.5132	2.4878
H14	5.6016	6.5240	5.8548	5.5871	4.4853	4.5772	4.8999	2.9175	2.1476	2.4956	3.0475	1.0864	1.7433		2.1527	2.5132	3.0621	2.4878
C15	6.7126	7.4768	6.9750	6.9750	5.3233	5.3397	5.3397	4.1526	2.5344	2.7746	2.7746	1.5283	2.1527	2.1527		1.0863	1.0863	1.0853
H16	6.8836	7.5710	7.3022	7.0878	5.4507	5.2473	5.5330	4.4858	2.7984	2.5985	3.1357	2.1726	3.0621	2.5132	1.0863		1.7557	1.7540
H17	6.8836	7.5710	7.0878	7.3022	5.4507	5.5330	5.2473	4.4858	2.7984	3.1357	2.5985	2.1726	2.5132	3.0621	1.0863	1.7557		1.7540
H18	7.5888	8.4117	7.7882	7.7882	6.2635	6.3226	6.3226	4.9236	3.4782	3.7690	3.7690	2.1666	2.4878	2.4878	1.0853	1.7540	1.7540

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	110.261	C1	C5	H7	110.261
C1	C5	S8	110.471	H2	C1	H3	108.112
H2	C1	H4	108.112	H2	C1	C5	110.008
H3	C1	H4	108.195	H3	C1	C5	111.152
H4	C1	C5	111.152	C5	S8	C9	100.433
H6	C5	H7	107.952	H6	C5	S8	108.918
H7	C5	S8	108.918	S8	C9	H10	108.962
S8	C9	H11	108.962	S8	C9	C12	110.794
C9	C12	H13	109.298	C9	C12	H14	109.298
C9	C12	C15	112.040	H10	C9	H11	107.873
H10	C9	C12	110.093	H11	C9	C12	110.093
C12	C15	H16	111.263	C12	C15	H17	111.263
C12	C15	H18	110.846	H13	C12	H14	106.712
H13	C12	C15	109.674	H14	C12	C15	109.674
H16	C15	H17	107.822	H16	C15	H18	107.742
H17	C15	H18	107.742

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.349	-0.108
2	H	0.121	0.007
3	H	0.131	0.057
4	H	0.131	0.057
5	C	-0.368	0.171
6	H	0.138	0.014
7	H	0.138	0.014
8	S	0.117	-0.403
9	C	-0.368	-0.030
10	H	0.135	0.051
11	H	0.135	0.051
12	C	-0.231	0.270
13	H	0.129	-0.018
14	H	0.129	-0.018
15	C	-0.335	-0.320
16	H	0.113	0.066
17	H	0.113	0.066
18	H	0.120	0.072

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

	x	y	z	Total
	1.048	-1.385	0.000	1.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.231	2.564	0.000
y	2.564	-47.950	0.000
z	0.000	0.000	-48.385

Traceless
	x	y	z
x	3.937	2.564	0.000
y	2.564	-1.642	0.000
z	0.000	0.000	-2.295

Polar
3z²-r²	-4.589
x²-y²	3.719
xy	2.564
xz	0.000
yz	0.000

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

	x	y	z
x	11.496	2.079	0.000
y	2.079	11.173	0.000
z	0.000	0.000	8.413

<r²> (average value of r²) Å²

<r²>	354.380
(<r²>)^1/2	18.825

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

using model chemistry: HF/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: HF/6-31G**

States and conformations

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