CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-207.833443
Energy at 298.15K	-207.845928
Nuclear repulsion energy	209.410202

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 B3LYP/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3008	37.22
2	A'	3127	3006	58.33
3	A'	3069	2950	31.94
4	A'	3062	2943	53.73
5	A'	3051	2933	7.63
6	A'	3043	2925	38.99
7	A'	3033	2916	38.33
8	A'	1531	1472	11.69
9	A'	1528	1469	6.66
10	A'	1520	1461	3.12
11	A'	1509	1451	1.97
12	A'	1501	1443	7.10
13	A'	1442	1386	13.08
14	A'	1434	1378	12.47
15	A'	1385	1332	2.07
16	A'	1331	1280	16.92
17	A'	1284	1234	25.11
18	A'	1135	1091	5.97
19	A'	1085	1043	10.21
20	A'	1060	1019	0.84
21	A'	1015	976	10.56
22	A'	915	879	6.38
23	A'	722	694	3.54
24	A'	644	619	2.59
25	A'	376	361	1.00
26	A'	286	275	0.73
27	A'	266	256	1.10
28	A'	104	100	0.56
29	A"	3152	3030	61.04
30	A"	3139	3017	114.65
31	A"	3125	3003	2.12
32	A"	3120	2999	6.14
33	A"	3093	2973	0.10
34	A"	1520	1461	12.23
35	A"	1516	1457	13.51
36	A"	1326	1275	0.01
37	A"	1279	1230	0.42
38	A"	1255	1207	0.02
39	A"	1082	1040	0.94
40	A"	1059	1018	0.67
41	A"	883	848	0.03
42	A"	807	776	12.29
43	A"	768	738	7.47
44	A"	236	227	0.09
45	A"	214	206	0.00
46	A"	106	102	1.06
47	A"	56	54	0.51
48	A"	44	43	0.33

Unscaled Zero Point Vibrational Energy (zpe) 35684.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34300.3 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 B3LYP/LANL2DZ

A	B	C
0.36356	0.03253	0.03072

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.103	-3.317	0.000
H2	-2.100	-3.777	0.000
H3	-0.565	-3.671	0.888
H4	-0.565	-3.671	-0.888
C5	-1.225	-1.786	0.000
H6	-1.756	-1.434	-0.892
H7	-1.756	-1.434	0.892
S8	0.506	-0.999	0.000
C9	0.000	0.832	0.000
H10	-0.611	1.017	-0.892
H11	-0.611	1.017	0.892
C12	1.250	1.728	0.000
H13	1.863	1.498	0.883
H14	1.863	1.498	-0.883
C15	0.882	3.229	0.000
H16	0.292	3.492	-0.888
H17	0.292	3.492	0.888
H18	1.786	3.852	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		1.0984	1.0969	1.0969	1.5355	2.1839	2.1839	2.8214	4.2931	4.4521	4.4521	5.5669	5.7237	5.7237	6.8402	7.0073	7.0073	7.7287
H2	1.0984		1.7768	1.7768	2.1741	2.5304	2.5304	3.8088	5.0647	5.0983	5.0983	6.4443	6.6567	6.6567	7.6139	7.7039	7.7039	8.5611
H3	1.0969	1.7768		1.7762	2.1855	3.0972	2.5348	3.0123	4.6246	5.0149	4.6883	5.7651	5.7111	5.9793	7.1058	7.4301	7.2146	7.9313
H4	1.0969	1.7768	1.7762		2.1855	2.5348	3.0972	3.0123	4.6246	4.6883	5.0149	5.7651	5.9793	5.7111	7.1058	7.2146	7.4301	7.9313
C5	1.5355	2.1741	2.1855	2.1855		1.0961	1.0961	1.9018	2.8909	3.0053	3.0053	4.2988	4.5940	4.5940	5.4400	5.5638	5.5638	6.3916
H6	2.1839	2.5304	3.0972	2.5348	1.0961		1.7831	2.4702	3.0020	2.7049	3.2400	4.4532	4.9842	4.6578	5.4309	5.3348	5.6239	6.4245
H7	2.1839	2.5304	2.5348	3.0972	1.0961	1.7831		2.4702	3.0020	3.2400	2.7049	4.4532	4.6578	4.9842	5.4309	5.6239	5.3348	6.4245
S8	2.8214	3.8088	3.0123	3.0123	1.9018	2.4702	2.4702		1.9002	2.4719	2.4719	2.8273	2.9762	2.9762	4.2450	4.5839	4.5839	5.0169
C9	4.2931	5.0647	4.6246	4.6246	2.8909	3.0020	3.0020	1.9002		1.0970	1.0970	1.5383	2.1666	2.1666	2.5540	2.8199	2.8199	3.5081
H10	4.4521	5.0983	5.0149	4.6883	3.0053	2.7049	3.2400	2.4719	1.0970		1.7842	2.1832	3.0827	2.5207	2.8139	2.6350	3.1800	3.8179
H11	4.4521	5.0983	4.6883	5.0149	3.0053	3.2400	2.7049	2.4719	1.0970	1.7842		2.1832	2.5207	3.0827	2.8139	3.1800	2.6350	3.8179
C12	5.5669	6.4443	5.7651	5.7651	4.2988	4.4532	4.4532	2.8273	1.5383	2.1832	2.1832		1.0989	1.0989	1.5453	2.1955	2.1955	2.1899
H13	5.7237	6.6567	5.7111	5.9793	4.5940	4.9842	4.6578	2.9762	2.1666	3.0827	2.5207	1.0989		1.7652	2.1765	3.0956	2.5391	2.5146
H14	5.7237	6.6567	5.9793	5.7111	4.5940	4.6578	4.9842	2.9762	2.1666	2.5207	3.0827	1.0989	1.7652		2.1765	2.5391	3.0956	2.5146
C15	6.8402	7.6139	7.1058	7.1058	5.4400	5.4309	5.4309	4.2450	2.5540	2.8139	2.8139	1.5453	2.1765	2.1765		1.0986	1.0986	1.0976
H16	7.0073	7.7039	7.4301	7.2146	5.5638	5.3348	5.6239	4.5839	2.8199	2.6350	3.1800	2.1955	3.0956	2.5391	1.0986		1.7764	1.7750
H17	7.0073	7.7039	7.2146	7.4301	5.5638	5.6239	5.3348	4.5839	2.8199	3.1800	2.6350	2.1955	2.5391	3.0956	1.0986	1.7764		1.7750
H18	7.7287	8.5611	7.9313	7.9313	6.3916	6.4245	6.4245	5.0169	3.5081	3.8179	3.8179	2.1899	2.5146	2.5146	1.0976	1.7750	1.7750

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	111.069	C1	C5	H7	111.069
C1	C5	S8	109.874	H2	C1	H3	108.069
H2	C1	H4	108.069	H2	C1	C5	110.164
H3	C1	H4	108.120	H3	C1	C5	111.151
H4	C1	C5	111.151	C5	S8	C9	98.992
H6	C5	H7	108.856	H6	C5	S8	107.933
H7	C5	S8	107.933	S8	C9	H10	108.112
S8	C9	H11	108.112	S8	C9	C12	110.174
C9	C12	H13	109.353	C9	C12	H14	109.353
C9	C12	C15	111.840	H10	C9	H11	108.823
H10	C9	C12	110.768	H11	C9	C12	110.768
C12	C15	H16	111.164	C12	C15	H17	111.164
C12	C15	H18	110.772	H13	C12	H14	106.871
H13	C12	C15	109.647	H14	C12	C15	109.647
H16	C15	H17	107.905	H16	C15	H18	107.845
H17	C15	H18	107.845

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.610
2	H	0.201
3	H	0.214
4	H	0.214
5	C	-0.537
6	H	0.229
7	H	0.229
8	S	0.121
9	C	-0.572
10	H	0.224
11	H	0.224
12	C	-0.294
13	H	0.197
14	H	0.197
15	C	-0.631
16	H	0.194
17	H	0.194
18	H	0.207

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

	x	y	z	Total
	-1.635	0.862	0.000	1.848
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.486	3.606	0.000
y	3.606	-43.774	0.000
z	0.000	0.000	-46.847

Traceless
	x	y	z
x	-0.176	3.606	0.000
y	3.606	2.393	0.000
z	0.000	0.000	-2.217

Polar
3z²-r²	-4.435
x²-y²	-1.713
xy	3.606
xz	0.000
yz	0.000

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

	x	y	z
x	10.098	1.768	0.000
y	1.768	13.900	0.000
z	0.000	0.000	7.604

<r²> (average value of r²) Å²

<r²>	357.285
(<r²>)^1/2	18.902

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

using model chemistry: B3LYP/LANL2DZ

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: B3LYP/LANL2DZ

States and conformations

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