CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-591.501493
Energy at 298.15K	-591.514440
HF Energy	-590.913534
Nuclear repulsion energy	312.625426

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3173	3018	25.83
2	A	3164	3010	16.57
3	A	3154	3000	42.89
4	A	3107	2955	14.43
5	A	3091	2940	18.02
6	A	3090	2940	2.61
7	A	3082	2932	16.80
8	A	1607	1529	6.76
9	A	1605	1526	6.53
10	A	1600	1522	12.31
11	A	1585	1508	3.71
12	A	1499	1426	6.61
13	A	1495	1422	3.04
14	A	1374	1307	16.35
15	A	1363	1297	12.63
16	A	1239	1179	7.55
17	A	1152	1096	22.21
18	A	1101	1047	1.24
19	A	982	935	2.27
20	A	892	848	1.01
21	A	705	671	0.49
22	A	626	595	1.78
23	A	476	453	1.98
24	A	384	365	0.17
25	A	304	289	0.88
26	A	259	247	0.11
27	A	173	164	0.33
28	A	3178	3024	19.36
29	A	3170	3015	13.58
30	A	3154	3000	4.90
31	A	3146	2993	0.18
32	A	3079	2929	11.07
33	A	1596	1518	3.20
34	A	1594	1516	5.94
35	A	1586	1509	0.76
36	A	1482	1409	9.93
37	A	1395	1327	0.27
38	A	1343	1278	0.24
39	A	1147	1092	1.79
40	A	1115	1061	0.01
41	A	1003	954	1.42
42	A	973	926	0.62
43	A	840	799	4.84
44	A	335	319	1.34
45	A	257	245	0.04
46	A	248	236	0.03
47	A	83	79	1.95
48	A	33	31	0.31

Unscaled Zero Point Vibrational Energy (zpe) 36517.0 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 34738.6 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 MP2/3-21G*

A	B	C
0.15354	0.05162	0.05039

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.738	0.732	0.000
C2	1.446	-0.127	0.000
C3	-1.459	-1.052	1.281
C4	-1.459	-1.052	-1.281
S5	0.000	0.996	0.000
C6	-1.413	-0.185	0.000
H7	3.617	0.079	0.000
H8	-2.285	0.483	0.000
H9	-1.452	-0.419	2.173
H10	-1.452	-0.419	-2.173
H11	2.773	1.369	0.889
H12	2.773	1.369	-0.889
H13	1.426	-0.763	-0.890
H14	1.426	-0.763	0.890
H15	-2.372	-1.661	1.281
H16	-2.372	-1.661	-1.281
H17	-0.598	-1.727	1.320
H18	-0.598	-1.727	-1.320

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5515	4.7369	4.7369	2.7507	4.2513	1.0953	5.0290	4.8584	4.8584	1.0941	1.0941	2.1788	2.1788	5.7856	5.7856	4.3491	4.3491
C2	1.5515		3.3068	3.3068	1.8308	2.8597	2.1808	3.7802	3.6339	3.6339	2.1884	2.1884	1.0938	1.0938	4.3089	4.3089	2.9117	2.9117
C3	4.7369	3.3068		2.5612	2.8224	1.5476	5.3558	2.1631	1.0941	3.5111	4.8915	5.3367	3.6218	2.9258	1.0969	2.7863	1.0950	2.8211
C4	4.7369	3.3068	2.5612		2.8224	1.5476	5.3558	2.1631	3.5111	1.0941	5.3367	4.8915	2.9258	3.6218	2.7863	1.0969	2.8211	1.0950
S5	2.7507	1.8308	2.8224	2.8224		1.8419	3.7316	2.3419	2.9723	2.9723	2.9358	2.9358	2.4331	2.4331	3.7850	3.7850	3.0849	3.0849
C6	4.2513	2.8597	1.5476	1.5476	1.8419		5.0372	1.0978	2.1859	2.1859	4.5530	4.5530	3.0311	3.0311	2.1767	2.1767	2.1878	2.1878
H7	1.0953	2.1808	5.3558	5.3558	3.7316	5.0372		5.9157	5.5376	5.5376	1.7797	1.7797	2.5099	2.5099	6.3662	6.3662	4.7712	4.7712
H8	5.0290	3.7802	2.1631	2.1631	2.3419	1.0978	5.9157		2.4959	2.4959	5.2114	5.2114	4.0143	4.0143	2.4989	2.4989	3.0778	3.0778
H9	4.8584	3.6339	1.0941	3.5111	2.9723	2.1859	5.5376	2.4959		4.3459	4.7643	5.5159	4.2168	3.1700	1.7842	3.7835	1.7801	3.8261
H10	4.8584	3.6339	3.5111	1.0941	2.9723	2.1859	5.5376	2.4959	4.3459		5.5159	4.7643	3.1700	4.2168	3.7835	1.7842	3.8261	1.7801
H11	1.0941	2.1884	4.8915	5.3367	2.9358	4.5530	1.7797	5.2114	4.7643	5.5159		1.7781	3.0858	2.5216	5.9834	6.3526	4.5970	5.0818
H12	1.0941	2.1884	5.3367	4.8915	2.9358	4.5530	1.7797	5.2114	5.5159	4.7643	1.7781		2.5216	3.0858	6.3526	5.9834	5.0818	4.5970
H13	2.1788	1.0938	3.6218	2.9258	2.4331	3.0311	2.5099	4.0143	4.2168	3.1700	3.0858	2.5216		1.7792	4.4652	3.9219	3.1473	2.2825
H14	2.1788	1.0938	2.9258	3.6218	2.4331	3.0311	2.5099	4.0143	3.1700	4.2168	2.5216	3.0858	1.7792		3.9219	4.4652	2.2825	3.1473
H15	5.7856	4.3089	1.0969	2.7863	3.7850	2.1767	6.3662	2.4989	1.7842	3.7835	5.9834	6.3526	4.4652	3.9219		2.5614	1.7756	3.1485
H16	5.7856	4.3089	2.7863	1.0969	3.7850	2.1767	6.3662	2.4989	3.7835	1.7842	6.3526	5.9834	3.9219	4.4652	2.5614		3.1485	1.7756
H17	4.3491	2.9117	1.0950	2.8211	3.0849	2.1878	4.7712	3.0778	1.7801	3.8261	4.5970	5.0818	3.1473	2.2825	1.7756	3.1485		2.6393
H18	4.3491	2.9117	2.8211	1.0950	3.0849	2.1878	4.7712	3.0778	3.8261	1.7801	5.0818	4.5970	2.2825	3.1473	3.1485	1.7756	2.6393

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	108.548	C1	C2	H13	109.691
C1	C2	H14	109.691	C2	C1	H7	109.763
C2	C1	H11	110.421	C2	C1	H12	110.421
C2	S5	C6	102.274	C3	C6	C4	111.687
C3	C6	S5	112.469	C3	C6	H8	108.510
C4	C6	S5	112.469	C4	C6	H8	108.510
S5	C2	H13	110.028	S5	C2	H14	110.028
S5	C6	H8	102.668	C6	C3	H9	110.507
C6	C3	H15	109.621	C6	C3	H17	110.596
C6	C4	H10	110.507	C6	C4	H16	109.621
C6	C4	H18	110.596	H7	C1	H11	108.752
H7	C1	H12	108.752	H9	C3	H15	109.045
H9	C3	H17	108.816	H10	C4	H16	109.045
H10	C4	H18	108.816	H11	C1	H12	108.688
H13	C2	H14	108.845	H15	C3	H17	108.206
H16	C4	H18	108.206

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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 (Propane, 2-(ethylthio)-)

using model chemistry: MP2/3-21G*

States and conformations

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