CCCBDB calculation results Page

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

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-594.830338
Energy at 298.15K
HF Energy	-593.924422
Nuclear repulsion energy	315.160785

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3185	3019	26.46
2	A	3177	3011	18.61
3	A	3163	2998	53.05
4	A	3109	2947	14.08
5	A	3106	2944	11.44
6	A	3088	2927	25.61
7	A	3079	2919	26.38
8	A	1527	1447	5.12
9	A	1522	1443	6.01
10	A	1519	1440	11.96
11	A	1507	1429	0.63
12	A	1445	1370	4.26
13	A	1439	1364	2.04
14	A	1329	1260	17.75
15	A	1319	1251	18.67
16	A	1212	1149	5.38
17	A	1118	1060	15.95
18	A	1072	1016	0.79
19	A	1018	965	2.33
20	A	928	880	0.61
21	A	720	682	0.57
22	A	642	609	1.53
23	A	469	444	0.78
24	A	374	355	0.15
25	A	298	282	0.67
26	A	269	255	0.03
27	A	168	159	0.18
28	A	3189	3023	18.64
29	A	3182	3017	19.13
30	A	3166	3001	3.45
31	A	3157	2992	0.03
32	A	3076	2916	17.30
33	A	1512	1434	3.19
34	A	1510	1431	6.33
35	A	1497	1419	0.99
36	A	1422	1348	7.91
37	A	1348	1278	0.40
38	A	1289	1222	0.03
39	A	1156	1095	0.93
40	A	1069	1013	0.33
41	A	975	925	0.24
42	A	944	895	0.63
43	A	812	770	1.99
44	A	327	310	1.50
45	A	261	247	0.06
46	A	234	221	0.00
47	A	68	64	1.04
48	A	47i	44i	0.78

Unscaled Zero Point Vibrational Energy (zpe) 35973.9 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 34099.7 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/TZVP

A	B	C
0.15636	0.05240	0.05131

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.704	0.827	0.000
C2	1.466	-0.071	0.000
C3	-1.430	-1.092	1.254
C4	-1.430	-1.092	-1.254
S5	-0.018	0.972	0.000
C6	-1.430	-0.210	0.000
H7	3.604	0.213	0.000
H8	-2.339	0.389	0.000
H9	-1.464	-0.471	2.147
H10	-1.464	-0.471	-2.147
H11	2.707	1.457	0.876
H12	2.707	1.457	-0.876
H13	1.481	-0.690	-0.901
H14	1.481	-0.690	0.901
H15	-2.307	-1.739	1.237
H16	-2.307	-1.739	-1.237
H17	-0.542	-1.715	1.287
H18	-0.542	-1.715	-1.287

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5295	4.7270	4.7270	2.7262	4.2618	1.0893	5.0622	4.8644	4.8644	1.0793	1.0793	2.1467	2.1467	5.7643	5.7643	4.3191	4.3191
C2	1.5295		3.3168	3.3168	1.8141	2.8992	2.1566	3.8331	3.6541	3.6541	2.1552	2.1552	1.0931	1.0931	4.3069	4.3069	2.8967	2.8967
C3	4.7270	3.3168		2.5079	2.7971	1.5334	5.3493	2.1433	1.0886	3.4574	4.8744	5.3062	3.6441	2.9596	1.0902	2.7190	1.0851	2.7629
C4	4.7270	3.3168	2.5079		2.7971	1.5334	5.3493	2.1433	3.4574	1.0886	5.3062	4.8744	2.9596	3.6441	2.7190	1.0902	2.7629	1.0851
S5	2.7262	1.8141	2.7971	2.7971		1.8405	3.7008	2.3928	2.9628	2.9628	2.9043	2.9043	2.4124	2.4124	3.7573	3.7573	3.0247	3.0247
C6	4.2618	2.8992	1.5334	1.5334	1.8405		5.0514	1.0888	2.1630	2.1630	4.5458	4.5458	3.0847	3.0847	2.1540	2.1540	2.1707	2.1707
H7	1.0893	2.1566	5.3493	5.3493	3.7008	5.0514		5.9457	5.5458	5.5458	1.7659	1.7659	2.4767	2.4767	6.3468	6.3468	4.7499	4.7499
H8	5.0622	3.8331	2.1433	2.1433	2.3928	1.0888	5.9457		2.4729	2.4729	5.2325	5.2325	4.0706	4.0706	2.4620	2.4620	3.0521	3.0521
H9	4.8644	3.6541	1.0886	3.4574	2.9628	2.1630	5.5458	2.4729		4.2939	4.7675	5.5005	4.2438	3.2048	1.7746	3.7111	1.7714	3.7672
H10	4.8644	3.6541	3.4574	1.0886	2.9628	2.1630	5.5458	2.4729	4.2939		5.5005	4.7675	3.2048	4.2438	3.7111	1.7746	3.7672	1.7714
H11	1.0793	2.1552	4.8744	5.3062	2.9043	4.5458	1.7659	5.2325	4.7675	5.5005		1.7530	3.0451	2.4724	5.9576	6.3111	4.5595	5.0301
H12	1.0793	2.1552	5.3062	4.8744	2.9043	4.5458	1.7659	5.2325	5.5005	4.7675	1.7530		2.4724	3.0451	6.3111	5.9576	5.0301	4.5595
H13	2.1467	1.0931	3.6441	2.9596	2.4124	3.0847	2.4767	4.0706	4.2438	3.2048	3.0451	2.4724		1.8024	4.4747	3.9451	3.1516	2.3005
H14	2.1467	1.0931	2.9596	3.6441	2.4124	3.0847	2.4767	4.0706	3.2048	4.2438	2.4724	3.0451	1.8024		3.9451	4.4747	2.3005	3.1516
H15	5.7643	4.3069	1.0902	2.7190	3.7573	2.1540	6.3468	2.4620	1.7746	3.7111	5.9576	6.3111	4.4747	3.9451		2.4741	1.7661	3.0803
H16	5.7643	4.3069	2.7190	1.0902	3.7573	2.1540	6.3468	2.4620	3.7111	1.7746	6.3111	5.9576	3.9451	4.4747	2.4741		3.0803	1.7661
H17	4.3191	2.8967	1.0851	2.7629	3.0247	2.1707	4.7499	3.0521	1.7714	3.7672	4.5595	5.0301	3.1516	2.3005	1.7661	3.0803		2.5744
H18	4.3191	2.8967	2.7629	1.0851	3.0247	2.1707	4.7499	3.0521	3.7672	1.7714	5.0301	4.5595	2.3005	3.1516	3.0803	1.7661	2.5744

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	108.948	C1	C2	H13	108.740
C1	C2	H14	108.740	C2	C1	H7	109.731
C2	C1	H11	110.210	C2	C1	H12	110.210
C2	S5	C6	104.990	C3	C6	C4	109.715
C3	C6	S5	111.680	C3	C6	H8	108.452
C4	C6	S5	111.680	C4	C6	H8	108.452
S5	C2	H13	109.653	S5	C2	H14	109.653
S5	C6	H8	106.717	C6	C3	H9	110.003
C6	C3	H15	109.206	C6	C3	H17	110.819
C6	C4	H10	110.003	C6	C4	H16	109.206
C6	C4	H18	110.819	H7	C1	H11	109.030
H7	C1	H12	109.030	H9	C3	H15	109.067
H9	C3	H17	109.150	H10	C4	H16	109.067
H10	C4	H18	109.150	H11	C1	H12	108.598
H13	C2	H14	111.069	H15	C3	H17	108.560
H16	C4	H18	108.560

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

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: MP2/TZVP

States and conformations

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