CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A^'

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-595.916833
Energy at 298.15K	-595.929372
Nuclear repulsion energy	315.189673

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3141	3011	31.81
2	A	3129	2999	27.87
3	A	3115	2986	72.11
4	A	3066	2939	11.84
5	A	3064	2937	21.10
6	A	3056	2930	32.77
7	A	3048	2922	31.70
8	A	1518	1456	4.74
9	A	1516	1454	10.54
10	A	1509	1447	14.64
11	A	1496	1434	1.74
12	A	1421	1363	8.22
13	A	1418	1360	2.27
14	A	1304	1250	19.25
15	A	1295	1241	17.38
16	A	1186	1137	6.71
17	A	1102	1057	24.55
18	A	1058	1014	2.71
19	A	1002	961	3.56
20	A	911	874	1.07
21	A	705	676	0.64
22	A	623	597	2.16
23	A	459	440	1.48
24	A	361	346	0.13
25	A	284	272	0.85
26	A	237	227	0.36
27	A	136	131	0.14
28	A	3141	3011	6.41
29	A	3139	3009	46.97
30	A	3112	2984	3.73
31	A	3107	2978	1.84
32	A	3044	2918	20.36
33	A	1507	1444	9.80
34	A	1498	1436	3.03
35	A	1493	1431	0.77
36	A	1404	1346	10.08
37	A	1336	1281	0.24
38	A	1268	1216	0.24
39	A	1143	1095	1.16
40	A	1049	1006	0.73
41	A	958	918	0.03
42	A	928	889	2.02
43	A	797	764	5.89
44	A	317	304	1.22
45	A	247	236	0.02
46	A	206	197	0.13
47	A	58	56	1.04
48	A	16	15	1.15

Unscaled Zero Point Vibrational Energy (zpe) 35463.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 33995.1 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 B1B95/6-311G*

A	B	C
0.15754	0.05230	0.05102

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.656	0.909	0.000
C2	1.455	-0.020	0.000
C3	-1.384	-1.134	1.262
C4	-1.384	-1.134	-1.262
S5	-0.063	0.981	0.000
C6	-1.384	-0.287	0.000
H7	3.583	0.333	0.000
H8	-2.281	0.340	0.000
H9	-1.404	-0.513	2.158
H10	-1.404	-0.513	-2.158
H11	2.660	1.551	0.882
H12	2.660	1.551	-0.882
H13	1.474	-0.659	-0.884
H14	1.474	-0.659	0.884
H15	-2.258	-1.792	1.280
H16	-2.258	-1.792	-1.280
H17	-0.500	-1.773	1.312
H18	-0.500	-1.773	-1.312

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5183	4.7005	4.7005	2.7198	4.2137	1.0917	4.9700	4.8135	4.8135	1.0910	1.0910	2.1539	2.1539	5.7517	5.7517	4.3452	4.3452
C2	1.5183		3.3014	3.3014	1.8183	2.8521	2.1569	3.7536	3.6165	3.6165	2.1672	2.1672	1.0911	1.0911	4.3089	4.3089	2.9362	2.9362
C3	4.7005	3.3014		2.5248	2.7955	1.5204	5.3312	2.1379	1.0899	3.4762	4.8693	5.3070	3.6058	2.9216	1.0934	2.7677	1.0922	2.7965
C4	4.7005	3.3014	2.5248		2.7955	1.5204	5.3312	2.1379	3.4762	1.0899	5.3070	4.8693	2.9216	3.6058	2.7677	1.0934	2.7965	1.0922
S5	2.7198	1.8183	2.7955	2.7955		1.8314	3.7031	2.3092	2.9478	2.9478	2.9180	2.9180	2.4146	2.4146	3.7610	3.7610	3.0823	3.0823
C6	4.2137	2.8521	1.5204	1.5204	1.8314		5.0059	1.0940	2.1697	2.1697	4.5288	4.5288	3.0144	3.0144	2.1601	2.1601	2.1712	2.1712
H7	1.0917	2.1569	5.3312	5.3312	3.7031	5.0059		5.8642	5.5000	5.5000	1.7652	1.7652	2.4932	2.4932	6.3459	6.3459	4.7782	4.7782
H8	4.9700	3.7536	2.1379	2.1379	2.3092	1.0940	5.8642		2.4803	2.4803	5.1630	5.1630	3.9843	3.9843	2.4862	2.4862	3.0594	3.0594
H9	4.8135	3.6165	1.0899	3.4762	2.9478	2.1697	5.5000	2.4803		4.3156	4.7337	5.4792	4.1904	3.1505	1.7699	3.7659	1.7666	3.8012
H10	4.8135	3.6165	3.4762	1.0899	2.9478	2.1697	5.5000	2.4803	4.3156		5.4792	4.7337	3.1505	4.1904	3.7659	1.7699	3.8012	1.7666
H11	1.0910	2.1672	4.8693	5.3070	2.9180	4.5288	1.7652	5.1630	4.7337	5.4792		1.7643	3.0678	2.5081	5.9595	6.3271	4.6067	5.0846
H12	1.0910	2.1672	5.3070	4.8693	2.9180	4.5288	1.7652	5.1630	5.4792	4.7337	1.7643		2.5081	3.0678	6.3271	5.9595	5.0846	4.6067
H13	2.1539	1.0911	3.6058	2.9216	2.4146	3.0144	2.4932	3.9843	4.1904	3.1505	3.0678	2.5081		1.7689	4.4601	3.9197	3.1566	2.3066
H14	2.1539	1.0911	2.9216	3.6058	2.4146	3.0144	2.4932	3.9843	3.1505	4.1904	2.5081	3.0678	1.7689		3.9197	4.4601	2.3066	3.1566
H15	5.7517	4.3089	1.0934	2.7677	3.7610	2.1601	6.3459	2.4862	1.7699	3.7659	5.9595	6.3271	4.4601	3.9197		2.5604	1.7584	3.1325
H16	5.7517	4.3089	2.7677	1.0934	3.7610	2.1601	6.3459	2.4862	3.7659	1.7699	6.3271	5.9595	3.9197	4.4601	2.5604		3.1325	1.7584
H17	4.3452	2.9362	1.0922	2.7965	3.0823	2.1712	4.7782	3.0594	1.7666	3.8012	4.6067	5.0846	3.1566	2.3066	1.7584	3.1325		2.6249
H18	4.3452	2.9362	2.7965	1.0922	3.0823	2.1712	4.7782	3.0594	3.8012	1.7666	5.0846	4.6067	2.3066	3.1566	3.1325	1.7584	2.6249

picture of Propane, 2-(ethylthio)- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S5	108.876	C1	C2	H13	110.186
C1	C2	H14	110.186	C2	C1	H7	110.392
C2	C1	H11	111.259	C2	C1	H12	111.259
C2	S5	C6	102.787	C3	C6	C4	112.258
C3	C6	S5	112.699	C3	C6	H8	108.613
C4	C6	S5	112.699	C4	C6	H8	108.613
S5	C2	H13	109.639	S5	C2	H14	109.639
S5	C6	H8	101.243	C6	C3	H9	111.379
C6	C3	H15	110.395	C6	C3	H17	111.356
C6	C4	H10	111.379	C6	C4	H16	110.395
C6	C4	H18	111.356	H7	C1	H11	107.944
H7	C1	H12	107.944	H9	C3	H15	108.314
H9	C3	H17	108.113	H10	C4	H16	108.314
H10	C4	H18	108.113	H11	C1	H12	107.907
H13	C2	H14	108.304	H15	C3	H17	107.128
H16	C4	H18	107.128

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.662
2	C	-0.588
3	C	-0.619
4	C	-0.619
5	S	0.128
6	C	-0.445
7	H	0.225
8	H	0.255
9	H	0.244
10	H	0.244
11	H	0.235
12	H	0.235
13	H	0.247
14	H	0.247
15	H	0.219
16	H	0.219
17	H	0.217
18	H	0.217

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

	x	y	z	Total
	0.124	-1.729	0.000	1.734
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.109	0.511	0.000
y	0.511	-49.807	0.000
z	0.000	0.000	-48.586

Traceless
	x	y	z
x	6.088	0.511	0.000
y	0.511	-3.960	0.000
z	0.000	0.000	-2.128

Polar
3z²-r²	-4.256
x²-y²	6.698
xy	0.511
xz	0.000
yz	0.000

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

	x	y	z
x	13.193	1.303	0.000
y	1.303	11.033	0.000
z	0.000	0.000	9.816

<r²> (average value of r²) Å²

<r²>	263.943
(<r²>)^1/2	16.246

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)

using model chemistry: B1B95/6-311G*

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 (Propane, 2-(ethylthio)-)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₅H₁₂S (Propane, 2-(ethylthio)-)