CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-595.530775
Energy at 298.15K
HF Energy	-595.260788
Nuclear repulsion energy	313.527245

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 B2PLYP=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3010	27.82
2	A'	3161	2999	23.39
3	A'	3148	2987	60.21
4	A'	3098	2939	22.91
5	A'	3088	2929	18.12
6	A'	3087	2929	15.98
7	A'	3080	2922	25.40
8	A'	1558	1478	4.59
9	A'	1554	1475	4.06
10	A'	1551	1471	12.01
11	A'	1539	1460	2.25
12	A'	1466	1390	3.01
13	A'	1459	1384	1.53
14	A'	1341	1272	25.89
15	A'	1334	1266	16.88
16	A'	1216	1153	6.64
17	A'	1126	1068	21.97
18	A'	1079	1024	0.44
19	A'	1017	965	3.01
20	A'	917	870	0.92
21	A'	710	673	0.80
22	A'	627	595	2.18
23	A'	472	448	1.46
24	A'	376	357	0.11
25	A'	295	280	0.93
26	A'	260	247	0.13
27	A'	164	156	0.23
28	A"	3173	3011	14.02
29	A"	3171	3008	29.56
30	A"	3146	2985	5.99
31	A"	3140	2979	1.23
32	A"	3075	2917	15.57
33	A"	1545	1465	2.08
34	A"	1542	1463	6.22
35	A"	1534	1455	0.59
36	A"	1447	1372	6.29
37	A"	1369	1299	0.78
38	A"	1303	1236	0.10
39	A"	1155	1096	1.10
40	A"	1078	1023	0.17
41	A"	979	929	0.06
42	A"	953	904	1.25
43	A"	815	773	3.81
44	A"	327	310	1.53
45	A"	255	242	0.04
46	A"	242	229	0.03
47	A"	73	69	1.54
48	A"	34	32	0.56

Unscaled Zero Point Vibrational Energy (zpe) 36125.1 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 34271.9 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 B2PLYP=FULLultrafine/6-31G*

A	B	C
0.15625	0.05160	0.05034

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.669	0.916	0.000
C2	1.460	-0.017	0.000
C3	-1.388	-1.144	1.268
C4	-1.388	-1.144	-1.268
S5	-0.066	0.987	0.000
C6	-1.388	-0.287	0.000
H7	3.592	0.330	0.000
H8	-2.291	0.333	0.000
H9	-1.416	-0.521	2.164
H10	-1.416	-0.521	-2.164
H11	2.671	1.557	0.885
H12	2.671	1.557	-0.885
H13	1.483	-0.658	-0.886
H14	1.483	-0.658	0.886
H15	-2.263	-1.803	1.275
H16	-2.263	-1.803	-1.275
H17	-0.497	-1.778	1.319
H18	-0.497	-1.778	-1.319

Atom - Atom Distances (Å)

	C1	C2	C3	C4	S5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5276	4.7229	4.7229	2.7353	4.2312	1.0937	4.9939	4.8411	4.8411	1.0929	1.0929	2.1605	2.1605	5.7737	5.7737	4.3612	4.3612
C2	1.5276		3.3140	3.3140	1.8264	2.8600	2.1604	3.7668	3.6343	3.6343	2.1749	2.1749	1.0932	1.0932	4.3205	4.3205	2.9440	2.9440
C3	4.7229	3.3140		2.5355	2.8102	1.5300	5.3455	2.1455	1.0922	3.4882	4.8902	5.3294	3.6214	2.9366	1.0954	2.7683	1.0941	2.8078
C4	4.7229	3.3140	2.5355		2.8102	1.5300	5.3455	2.1455	3.4882	1.0922	5.3294	4.8902	2.9366	3.6214	2.7683	1.0954	2.8078	1.0941
S5	2.7353	1.8264	2.8102	2.8102		1.8365	3.7162	2.3196	2.9635	2.9635	2.9321	2.9321	2.4269	2.4269	3.7733	3.7733	3.0938	3.0938
C6	4.2312	2.8600	1.5300	1.5300	1.8365		5.0177	1.0955	2.1769	2.1769	4.5451	4.5451	3.0270	3.0270	2.1650	2.1650	2.1801	2.1801
H7	1.0937	2.1604	5.3455	5.3455	3.7162	5.0177		5.8828	5.5217	5.5217	1.7715	1.7715	2.4913	2.4913	6.3598	6.3598	4.7856	4.7856
H8	4.9939	3.7668	2.1455	2.1455	2.3196	1.0955	5.8828		2.4853	2.4853	5.1868	5.1868	4.0011	4.0011	2.4873	2.4873	3.0675	3.0675
H9	4.8411	3.6343	1.0922	3.4882	2.9635	2.1769	5.5217	2.4853		4.3284	4.7601	5.5066	4.2104	3.1718	1.7754	3.7664	1.7720	3.8151
H10	4.8411	3.6343	3.4882	1.0922	2.9635	2.1769	5.5217	2.4853	4.3284		5.5066	4.7601	3.1718	4.2104	3.7664	1.7754	3.8151	1.7720
H11	1.0929	2.1749	4.8902	5.3294	2.9321	4.5451	1.7715	5.1868	4.7601	5.5066		1.7705	3.0746	2.5133	5.9817	6.3478	4.6203	5.1006
H12	1.0929	2.1749	5.3294	4.8902	2.9321	4.5451	1.7715	5.1868	5.5066	4.7601	1.7705		2.5133	3.0746	6.3478	5.9817	5.1006	4.6203
H13	2.1605	1.0932	3.6214	2.9366	2.4269	3.0270	2.4913	4.0011	4.2104	3.1718	3.0746	2.5133		1.7712	4.4730	3.9360	3.1678	2.3160
H14	2.1605	1.0932	2.9366	3.6214	2.4269	3.0270	2.4913	4.0011	3.1718	4.2104	2.5133	3.0746	1.7712		3.9360	4.4730	2.3160	3.1678
H15	5.7737	4.3205	1.0954	2.7683	3.7733	2.1650	6.3598	2.4873	1.7754	3.7664	5.9817	6.3478	4.4730	3.9360		2.5491	1.7659	3.1370
H16	5.7737	4.3205	2.7683	1.0954	3.7733	2.1650	6.3598	2.4873	3.7664	1.7754	6.3478	5.9817	3.9360	4.4730	2.5491		3.1370	1.7659
H17	4.3612	2.9440	1.0941	2.8078	3.0938	2.1801	4.7856	3.0675	1.7720	3.8151	4.6203	5.1006	3.1678	2.3160	1.7659	3.1370		2.6372
H18	4.3612	2.9440	2.8078	1.0941	3.0938	2.1801	4.7856	3.0675	3.8151	1.7720	5.1006	4.6203	2.3160	3.1678	3.1370	1.7659	2.6372

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	108.954	C1	C2	H13	109.936
C1	C2	H14	109.936	C2	C1	H7	109.901
C2	C1	H11	111.097	C2	C1	H12	111.097
C2	S5	C6	102.667	C3	C6	C4	111.909
C3	C6	S5	112.867	C3	C6	H8	108.472
C4	C6	S5	112.867	C4	C6	H8	108.472
S5	C2	H13	109.896	S5	C2	H14	109.896
S5	C6	H8	101.578	C6	C3	H9	111.139
C6	C3	H15	110.003	C6	C3	H17	111.279
C6	C4	H10	111.139	C6	C4	H16	110.003
C6	C4	H18	111.279	H7	C1	H11	108.226
H7	C1	H12	108.226	H9	C3	H15	108.498
H9	C3	H17	108.290	H10	C4	H16	108.498
H10	C4	H18	108.290	H11	C1	H12	108.195
H13	C2	H14	108.212	H15	C3	H17	107.514
H16	C4	H18	107.514

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

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: B2PLYP=FULLultrafine/6-31G*

States and conformations

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