CCCBDB calculation results Page

using model chemistry: PBE1PBE/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	no

State

Conformation

minimum conformation

conformer description

state description

Conformer 1 (C1)

Jump to S1C2

Vibrational Frequencies calculated at PBE1PBE/6-31G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-556.284711
Energy at 298.15K
HF Energy	-556.284711
Nuclear repulsion energy	241.314953

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3023	5.96
2	A	3165	3007	14.43
3	A	3163	3006	15.36
4	A	3160	3003	23.93
5	A	3149	2992	28.82
6	A	3141	2985	14.77
7	A	3077	2924	20.11
8	A	3072	2920	26.06
9	A	3070	2917	20.29
10	A	3065	2913	20.86
11	A	1535	1459	8.65
12	A	1526	1450	5.96
13	A	1516	1440	11.48
14	A	1514	1438	4.05
15	A	1507	1432	4.28
16	A	1494	1420	10.95
17	A	1442	1370	6.28
18	A	1426	1356	8.96
19	A	1391	1322	2.37
20	A	1362	1295	1.20
21	A	1301	1236	31.91
22	A	1200	1140	10.34
23	A	1160	1103	1.10
24	A	1096	1041	4.18
25	A	997	948	9.58
26	A	989	940	5.43
27	A	975	926	1.19
28	A	943	896	1.77
29	A	916	870	0.95
30	A	755	718	0.85
31	A	658	625	1.89
32	A	425	403	1.00
33	A	348	331	0.80
34	A	331	314	0.41
35	A	259	246	0.06
36	A	234	222	0.01
37	A	209	198	0.53
38	A	163	155	0.53
39	A	71	67	2.01

Unscaled Zero Point Vibrational Energy (zpe) 29492.0 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 28026.3 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 PBE1PBE/6-31G*

A	B	C
0.20180	0.09191	0.07062

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.081	0.368	0.284
S2	0.759	-0.715	-0.310
C3	-0.718	0.125	0.368
C4	-0.959	1.492	-0.258
C5	-1.904	-0.808	0.152
H6	3.027	-0.109	0.013
H7	2.048	1.357	-0.182
H8	2.047	0.474	1.373
H9	-0.550	0.242	1.447
H10	-0.115	2.171	-0.102
H11	-1.747	-1.775	0.639
H12	-1.125	1.398	-1.337
H13	-1.846	1.961	0.187
H14	-2.815	-0.358	0.562
H15	-2.070	-0.986	-0.917

Atom - Atom Distances (Å)

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8085	2.8110	3.2861	4.1567	1.0933	1.0939	1.0949	2.8796	2.8672	4.4011	3.7368	4.2386	4.9574	4.5280
S2	1.8085		1.8302	2.7978	2.7047	2.3688	2.4434	2.4300	2.3911	3.0228	2.8820	3.0116	3.7674	3.6967	2.9063
C3	2.8110	1.8302		1.5226	1.5242	3.7691	3.0781	2.9635	1.0983	2.1842	2.1777	2.1658	2.1614	2.1606	2.1709
C4	3.2861	2.7978	1.5226		2.5202	4.3037	3.0114	3.5687	2.1538	1.0947	3.4786	1.0954	1.0974	2.7463	2.7946
C5	4.1567	2.7047	1.5242	2.5202		4.9818	4.5187	4.3301	2.1476	3.4844	1.0943	2.7728	2.7693	1.0959	1.0962
H6	1.0933	2.3688	3.7691	4.3037	4.9818		1.7730	1.7746	3.8697	3.8832	5.0946	4.6180	5.2967	5.8729	5.2542
H7	1.0939	2.4434	3.0781	3.0114	4.5187	1.7730		1.7884	3.2638	2.3126	4.9888	3.3768	3.9582	5.2106	4.7945
H8	1.0949	2.4300	2.9635	3.5687	4.3301	1.7746	1.7884		2.6092	3.1191	4.4716	4.2731	4.3328	4.9997	4.9324
H9	2.8796	2.3911	1.0983	2.1538	2.1476	3.8697	3.2638	2.6092		2.5123	2.4802	3.0687	2.4940	2.5047	3.0669
H10	2.8672	3.0228	2.1842	1.0947	3.4844	3.8832	2.3126	3.1191	2.5123		4.3342	1.7730	1.7679	3.7591	3.8020
H11	4.4011	2.8820	2.1777	3.4786	1.0943	5.0946	4.9888	4.4716	2.4802	4.3342		3.7893	3.7640	1.7761	1.7746
H12	3.7368	3.0116	2.1658	1.0954	2.7728	4.6180	3.3768	4.2731	3.0687	1.7730	3.7893		1.7775	3.0897	2.5985
H13	4.2386	3.7674	2.1614	1.0974	2.7693	5.2967	3.9582	4.3328	2.4940	1.7679	3.7640	1.7775		2.5408	3.1547
H14	4.9574	3.6967	2.1606	2.7463	1.0959	5.8729	5.2106	4.9997	2.5047	3.7591	1.7761	3.0897	2.5408		1.7713
H15	4.5280	2.9063	2.1709	2.7946	1.0962	5.2542	4.7945	4.9324	3.0669	3.8020	1.7746	2.5985	3.1547	1.7713

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.161	S2	C1	H6	106.834
S2	C1	H7	112.320	S2	C1	H8	111.248
S2	C3	C4	112.802	S2	C3	C5	107.121
S2	C3	H9	106.788	C3	C4	H10	112.093
C3	C4	H12	110.580	C3	C4	H13	110.111
C3	C5	H11	111.483	C3	C5	H14	110.021
C3	C5	H15	110.823	C4	C3	C5	111.618
C4	C3	H9	109.458	C5	C3	H9	108.865
H6	C1	H7	108.315	H6	C1	H8	108.387
H7	C1	H8	109.586	H10	C4	H12	108.109
H10	C4	H13	107.505	H11	C5	H14	108.373
H11	C5	H15	108.217	H12	C4	H13	108.311
H14	C5	H15	107.811

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.680
2	S	0.111
3	C	-0.295
4	C	-0.509
5	C	-0.528
6	H	0.212
7	H	0.203
8	H	0.199
9	H	0.192
10	H	0.176
11	H	0.193
12	H	0.187
13	H	0.174
14	H	0.178
15	H	0.187

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

	x	y	z	Total
	-0.267	1.434	0.966	1.750
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.608	1.462	0.494
y	1.462	-41.748	0.027
z	0.494	0.027	-41.090

Traceless
	x	y	z
x	4.811	1.462	0.494
y	1.462	-2.899	0.027
z	0.494	0.027	-1.912

Polar
3z²-r²	-3.824
x²-y²	5.140
xy	1.462
xz	0.494
yz	0.027

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

	x	y	z
x	10.681	-0.020	-0.061
y	-0.020	8.464	0.285
z	-0.061	0.285	7.347

<r²> (average value of r²) Å²

<r²>	182.280
(<r²>)^1/2	13.501

	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 CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)

using model chemistry: PBE1PBE/6-31G*

States and conformations

Conformer 1 (C1)

Conformer 2 ()

All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)