CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-594.819256
Energy at 298.15K	-594.832190
HF Energy	-593.911401
Nuclear repulsion energy	315.387052

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3021	16.49
2	A	3177	3018	25.66
3	A	3174	3016	17.89
4	A	3169	3011	18.95
5	A	3156	2998	49.37
6	A	3153	2996	6.31
7	A	3148	2991	2.42
8	A	3096	2942	20.29
9	A	3090	2936	7.87
10	A	3080	2926	23.60
11	A	3071	2918	23.14
12	A	3068	2915	16.88
13	A	1524	1449	5.40
14	A	1521	1445	2.64
15	A	1518	1442	15.11
16	A	1512	1437	1.89
17	A	1509	1434	7.25
18	A	1503	1428	1.60
19	A	1498	1424	0.43
20	A	1434	1363	4.33
21	A	1429	1358	1.77
22	A	1415	1344	7.07
23	A	1341	1274	0.66
24	A	1332	1266	20.92
25	A	1324	1258	15.08
26	A	1290	1226	0.19
27	A	1204	1144	4.75
28	A	1157	1100	0.86
29	A	1118	1062	18.03
30	A	1078	1025	0.85
31	A	1072	1018	0.75
32	A	1021	971	2.30
33	A	974	925	0.04
34	A	937	891	1.37
35	A	930	883	0.49
36	A	814	773	4.01
37	A	731	695	0.49
38	A	650	618	1.17
39	A	470	447	1.00
40	A	375	357	0.18
41	A	331	315	0.88
42	A	301	286	0.70
43	A	270	257	0.09
44	A	266	253	0.03
45	A	241	229	0.05
46	A	171	163	0.20
47	A	75	71	1.54
48	A	32	31	0.42

Unscaled Zero Point Vibrational Energy (zpe) 35962.9 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 34172.0 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 MP2/6-311G**

A	B	C
0.15587	0.05277	0.05140

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.779	-0.014	-0.337
C2	-1.288	0.172	-0.618
C3	1.708	1.307	-0.294
C4	1.741	-1.209	-0.573
S5	-0.363	-0.129	0.913
C6	1.366	-0.041	0.337
H7	-3.359	0.178	-1.244
H8	1.927	-0.137	1.274
H9	1.442	2.132	0.371
H10	1.528	-2.166	-0.091
H11	-3.119	0.676	0.439
H12	-2.988	-1.034	-0.003
H13	-0.968	-0.533	-1.390
H14	-1.104	1.189	-0.974
H15	2.782	1.359	-0.506
H16	2.809	-1.168	-0.816
H17	1.177	1.441	-1.241
H18	1.185	-1.167	-1.515

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5278	4.6778	4.6807	2.7226	4.1989	1.0938	4.9755	4.7883	4.8200	1.0933	1.0929	2.1577	2.1580	5.7303	5.7251	4.3106	4.2922
C2	1.5278		3.2211	3.3295	1.8143	2.8287	2.1631	3.7437	3.5044	3.6975	2.1732	2.1724	1.0933	1.0930	4.2416	4.3150	2.8421	2.9516
C3	4.6778	3.2211		2.5322	2.7947	1.5274	5.2778	2.1433	1.0928	3.4839	4.9232	5.2555	3.4280	2.8958	1.0956	2.7584	1.0940	2.8081
C4	4.6807	3.3295	2.5322		2.7933	1.5278	5.3274	2.1440	3.4854	1.0925	5.3100	4.7662	2.9093	3.7421	2.7721	1.0958	2.7910	1.0941
S5	2.7226	1.8143	2.7947	2.7933		1.8243	3.7047	2.3183	2.9438	2.9549	2.9100	2.9239	2.4158	2.4178	3.7574	3.7587	3.0784	3.0606
C6	4.1989	2.8287	1.5274	1.5278	1.8243		4.9870	1.0968	2.1749	2.1737	4.5427	4.4784	2.9449	3.0543	2.1623	2.1635	2.1730	2.1745
H7	1.0938	2.1631	5.2778	5.3274	3.7047	4.9870		5.8637	5.4297	5.5408	1.7719	1.7738	2.4984	2.4857	6.2969	6.3271	4.7084	4.7461
H8	4.9755	3.7437	2.1433	2.1440	2.3183	1.0968	5.8637		2.4902	2.4775	5.1789	5.1568	3.9546	3.9998	2.4774	2.4914	3.0627	3.0640
H9	4.7883	3.5044	1.0928	3.4854	2.9438	2.1749	5.4297	2.4902		4.3239	4.7886	5.4582	4.0021	3.0305	1.7783	3.7640	1.7740	3.8090
H10	4.8200	3.6975	3.4839	1.0925	2.9549	2.1737	5.5408	2.4775	4.3239		5.4724	4.6560	3.2534	4.3539	3.7644	1.7786	3.8024	1.7728
H11	1.0933	2.1732	4.9232	5.3100	2.9100	4.5427	1.7719	5.1789	4.7886	5.4724		1.7710	3.0715	2.5137	6.0150	6.3333	4.6756	5.0730
H12	1.0929	2.1724	5.2555	4.7662	2.9239	4.4784	1.7738	5.1568	5.4582	4.6560	1.7710		2.5010	3.0708	6.2666	5.8548	5.0003	4.4400
H13	2.1577	1.0933	3.4280	2.9093	2.4158	2.9449	2.4984	3.9546	4.0021	3.2534	3.0715	2.5010		1.7761	4.2924	3.8726	2.9189	2.2478
H14	2.1580	1.0930	2.8958	3.7421	2.4178	3.0543	2.4857	3.9998	3.0305	4.3539	2.5137	3.0708	1.7761		3.9179	4.5701	2.3103	3.3285
H15	5.7303	4.2416	1.0956	2.7721	3.7574	2.1623	6.2969	2.4774	1.7783	3.7644	6.0150	6.2666	4.2924	3.9179		2.5458	1.7675	3.1542
H16	5.7251	4.3150	2.7584	1.0958	3.7587	2.1635	6.3271	2.4914	3.7640	1.7786	6.3333	5.8548	3.8726	4.5701	2.5458		3.1066	1.7678
H17	4.3106	2.8421	1.0940	2.7910	3.0784	2.1730	4.7084	3.0627	1.7740	3.8024	4.6756	5.0003	2.9189	2.3103	1.7675	3.1066		2.6226
H18	4.2922	2.9516	2.8081	1.0941	3.0606	2.1745	4.7461	3.0640	3.8090	1.7728	5.0730	4.4400	2.2478	3.3285	3.1542	1.7678	2.6226

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	108.801	C1	C2	H13	109.704
C1	C2	H14	109.738	C2	C1	H7	110.094
C2	C1	H11	110.926	C2	C1	H12	110.887
C2	S5	C6	102.047	C3	C6	C4	111.956
C3	C6	S5	112.683	C3	C6	H8	108.407
C4	C6	S5	112.577	C4	C6	H8	108.433
S5	C2	H13	109.884	S5	C2	H14	110.041
S5	C6	H8	102.166	C6	C3	H9	111.119
C6	C3	H15	109.953	C6	C3	H17	110.896
C6	C4	H10	111.018	C6	C4	H16	110.007
C6	C4	H18	110.982	H7	C1	H11	108.222
H7	C1	H12	108.420	H9	C3	H15	108.697
H9	C3	H17	108.429	H10	C4	H16	108.740
H10	C4	H18	108.343	H11	C1	H12	108.204
H13	C2	H14	108.663	H15	C3	H17	107.648
H16	C4	H18	107.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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