CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G*

	hartrees
Energy at 0K	-592.930780
Energy at 298.15K	-592.943473
Nuclear repulsion energy	299.345560

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 B1B95/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3008	18.14
2	A'	3144	3002	27.21
3	A'	3079	2941	19.80
4	A'	3074	2935	18.27
5	A'	3066	2928	21.82
6	A'	3065	2927	19.84
7	A'	3055	2918	17.98
8	A'	1564	1494	4.52
9	A'	1563	1492	9.17
10	A'	1548	1478	2.85
11	A'	1539	1470	2.70
12	A'	1528	1459	11.53
13	A'	1456	1391	3.29
14	A'	1455	1390	16.00
15	A'	1387	1325	0.49
16	A'	1336	1275	14.30
17	A'	1287	1229	14.43
18	A'	1136	1085	5.10
19	A'	1085	1036	17.39
20	A'	1048	1001	0.20
21	A'	997	952	3.18
22	A'	914	873	2.71
23	A'	775	740	1.02
24	A'	696	664	0.32
25	A'	387	369	0.55
26	A'	304	291	0.79
27	A'	272	260	0.79
28	A'	103	99	0.31
29	A"	3156	3014	19.56
30	A"	3147	3005	46.87
31	A"	3122	2981	1.11
32	A"	3112	2972	6.58
33	A"	3099	2959	5.58
34	A"	1560	1490	10.98
35	A"	1555	1485	12.03
36	A"	1359	1297	0.15
37	A"	1304	1245	0.11
38	A"	1274	1216	0.03
39	A"	1100	1051	1.64
40	A"	1076	1027	0.65
41	A"	898	858	0.10
42	A"	818	781	9.48
43	A"	769	735	6.03
44	A"	245	234	0.07
45	A"	239	228	0.03
46	A"	119	113	0.90
47	A"	69	66	0.38
48	A"	40	38	0.34

Unscaled Zero Point Vibrational Energy (zpe) 36035.9 cm^-1
Scaled (by 0.9549) Zero Point Vibrational Energy (zpe) 34410.7 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 B1B95/3-21G*

A	B	C
0.37996	0.03415	0.03229

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

Geometric Data calculated at B1B95/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.366	2.279	0.000
H2	3.460	2.267	0.000
H3	2.024	2.818	0.887
H4	2.024	2.818	-0.887
C5	1.822	0.843	0.000
H6	2.169	0.306	-0.889
H7	2.169	0.306	0.889
S8	0.000	0.890	0.000
C9	-0.332	-0.901	0.000
H10	0.119	-1.355	-0.889
H11	0.119	-1.355	0.889
C12	-1.847	-1.154	0.000
H13	-2.290	-0.683	0.884
H14	-2.290	-0.683	-0.884
C15	-2.148	-2.660	0.000
H16	-1.720	-3.138	-0.887
H17	-1.720	-3.138	0.887
H18	-3.227	-2.842	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		1.0936	1.0932	1.0932	1.5351	2.1721	2.1721	2.7435	4.1697	4.3636	4.3636	5.4346	5.5883	5.5883	6.6911	6.8426	6.8426	7.5827
H2	1.0936		1.7754	1.7754	2.1700	2.5097	2.5097	3.7235	4.9404	5.0065	5.0065	6.3137	6.5221	6.5221	7.4647	7.5383	7.5383	8.4145
H3	1.0932	1.7754		1.7747	2.1742	3.0793	2.5156	2.9327	4.4905	4.9189	4.5868	5.6169	5.5556	5.8311	6.9428	7.2550	7.0347	7.7710
H4	1.0932	1.7754	1.7747		2.1742	2.5156	3.0793	2.9327	4.4905	4.5868	4.9189	5.6169	5.8311	5.5556	6.9428	7.0347	7.2550	7.7710
C5	1.5351	2.1700	2.1742	2.1742		1.0947	1.0947	1.8223	2.7711	2.9191	2.9191	4.1772	4.4738	4.4738	5.2948	5.4019	5.4019	6.2504
H6	2.1721	2.5097	3.0793	2.5156	1.0947		1.7771	2.4153	2.9153	2.6382	3.1814	4.3645	4.8988	4.5670	5.3129	5.1949	5.4899	6.3098
H7	2.1721	2.5097	2.5156	3.0793	1.0947	1.7771		2.4153	2.9153	3.1814	2.6382	4.3645	4.5670	4.8988	5.3129	5.4899	5.1949	6.3098
S8	2.7435	3.7235	2.9327	2.9327	1.8223	2.4153	2.4153		1.8212	2.4174	2.4174	2.7550	2.9152	2.9152	4.1494	4.4684	4.4684	4.9332
C9	4.1697	4.9404	4.4905	4.4905	2.7711	2.9153	2.9153	1.8212		1.0957	1.0957	1.5363	2.1593	2.1593	2.5289	2.7782	2.7782	3.4855
H10	4.3636	5.0065	4.9189	4.5868	2.9191	2.6382	3.1814	2.4174	1.0957		1.7789	2.1672	3.0657	2.5008	2.7635	2.5617	3.1174	3.7681
H11	4.3636	5.0065	4.5868	4.9189	2.9191	3.1814	2.6382	2.4174	1.0957	1.7789		2.1672	2.5008	3.0657	2.7635	3.1174	2.5617	3.7681
C12	5.4346	6.3137	5.6169	5.6169	4.1772	4.3645	4.3645	2.7550	1.5363	2.1672	2.1672		1.0951	1.0951	1.5355	2.1761	2.1761	2.1797
H13	5.5883	6.5221	5.5556	5.8311	4.4738	4.8988	4.5670	2.9152	2.1593	3.0657	2.5008	1.0951		1.7676	2.1700	3.0796	2.5196	2.5136
H14	5.5883	6.5221	5.8311	5.5556	4.4738	4.5670	4.8988	2.9152	2.1593	2.5008	3.0657	1.0951	1.7676		2.1700	2.5196	3.0796	2.5136
C15	6.6911	7.4647	6.9428	6.9428	5.2948	5.3129	5.3129	4.1494	2.5289	2.7635	2.7635	1.5355	2.1700	2.1700		1.0946	1.0946	1.0937
H16	6.8426	7.5383	7.2550	7.0347	5.4019	5.1949	5.4899	4.4684	2.7782	2.5617	3.1174	2.1761	3.0796	2.5196	1.0946		1.7741	1.7732
H17	6.8426	7.5383	7.0347	7.2550	5.4019	5.4899	5.1949	4.4684	2.7782	3.1174	2.5617	2.1761	2.5196	3.0796	1.0946	1.7741		1.7732
H18	7.5827	8.4145	7.7710	7.7710	6.2504	6.3098	6.3098	4.9332	3.4855	3.7681	3.7681	2.1797	2.5136	2.5136	1.0937	1.7732	1.7732

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	110.252	C1	C5	H7	110.252
C1	C5	S8	109.306	H2	C1	H3	108.558
H2	C1	H4	108.558	H2	C1	C5	110.148
H3	C1	H4	108.521	H3	C1	C5	110.498
H4	C1	C5	110.498	C5	S8	C9	99.029
H6	C5	H7	108.530	H6	C5	S8	109.239
H7	C5	S8	109.239	S8	C9	H10	109.416
S8	C9	H11	109.416	S8	C9	C12	109.995
C9	C12	H13	109.133	C9	C12	H14	109.133
C9	C12	C15	110.826	H10	C9	H11	108.541
H10	C9	C12	109.725	H11	C9	C12	109.725
C12	C15	H16	110.549	C12	C15	H17	110.549
C12	C15	H18	110.878	H13	C12	H14	107.615
H13	C12	C15	110.033	H14	C12	C15	110.033
H16	C15	H17	108.271	H16	C15	H18	108.252
H17	C15	H18	108.252

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.624
2	H	0.217
3	H	0.225
4	H	0.225
5	C	-0.598
6	H	0.230
7	H	0.230
8	S	0.190
9	C	-0.577
10	H	0.226
11	H	0.226
12	C	-0.450
13	H	0.227
14	H	0.227
15	C	-0.598
16	H	0.206
17	H	0.206
18	H	0.212

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

	x	y	z	Total
	0.949	-1.306	0.000	1.614
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.382	2.611	0.000
y	2.611	-46.726	0.000
z	0.000	0.000	-47.763

Traceless
	x	y	z
x	3.862	2.611	0.000
y	2.611	-1.153	0.000
z	0.000	0.000	-2.709

Polar
3z²-r²	-5.418
x²-y²	3.343
xy	2.611
xz	0.000
yz	0.000

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

	x	y	z
x	11.320	2.206	0.000
y	2.206	10.947	0.000
z	0.000	0.000	7.935

<r²> (average value of r²) Å²

<r²>	352.294
(<r²>)^1/2	18.770

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

using model chemistry: B1B95/3-21G*

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: B1B95/3-21G*

States and conformations

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