CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-595.925217
Energy at 298.15K	-595.938165
Nuclear repulsion energy	315.951741

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3012	22.87
2	A	3163	3010	28.08
3	A	3161	3008	20.43
4	A	3152	2999	27.69
5	A	3147	2994	49.20
6	A	3142	2989	1.10
7	A	3080	2931	29.17
8	A	3073	2924	18.96
9	A	3068	2920	21.12
10	A	3065	2916	16.45
11	A	3054	2906	3.38
12	A	2733	2601	16.48
13	A	1535	1461	3.29
14	A	1521	1447	3.97
15	A	1516	1442	22.29
16	A	1507	1434	2.30
17	A	1504	1431	4.22
18	A	1499	1426	0.84
19	A	1438	1368	6.99
20	A	1427	1358	9.96
21	A	1419	1350	3.92
22	A	1396	1329	1.03
23	A	1360	1294	0.48
24	A	1330	1266	3.79
25	A	1265	1203	28.64
26	A	1213	1154	2.96
27	A	1189	1131	7.83
28	A	1170	1113	0.87
29	A	1103	1050	1.20
30	A	1054	1002	11.50
31	A	994	946	3.63
32	A	979	931	0.69
33	A	942	896	2.19
34	A	938	892	1.34
35	A	908	864	4.37
36	A	805	766	3.02
37	A	702	668	2.44
38	A	480	457	0.49
39	A	408	388	0.58
40	A	377	358	0.15
41	A	369	351	0.36
42	A	335	319	1.36
43	A	254	242	1.16
44	A	241	229	2.71
45	A	231	220	0.11
46	A	201	192	3.10
47	A	176	167	16.00
48	A	62	59	1.98

Unscaled Zero Point Vibrational Energy (zpe) 35424.2 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 33706.1 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 mPW1PW91/6-31G**

A	B	C
0.12311	0.07097	0.04812

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.175	-1.647	0.119
H2	-2.068	-2.053	-0.363
H3	-0.334	-2.296	-0.137
H4	-1.323	-1.709	1.203
C5	0.547	1.867	-0.034
H6	-0.272	2.507	0.307
H7	1.464	2.247	0.423
H8	0.643	1.971	-1.118
S9	1.762	-0.621	-0.103
H10	2.690	0.196	0.423
C11	0.301	0.414	0.351
H12	0.178	0.339	1.438
C13	-0.946	-0.198	-0.313
H14	-0.776	-0.183	-1.398
C15	-2.196	0.632	-0.013
H16	-2.356	0.724	1.067
H17	-2.145	1.637	-0.435
H18	-3.079	0.146	-0.435

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0932	1.0919	1.0951	3.9164	4.2550	4.7139	4.2338	3.1185	4.2921	2.5459	2.7414	1.5293	2.1463	2.5008	2.8136	3.4691	2.6738
H2	1.0932		1.7652	1.7672	4.7235	4.9458	5.6198	4.9101	4.0971	5.3207	3.4941	3.7430	2.1682	2.4978	2.7100	3.1363	3.6912	2.4207
H3	1.0919	1.7652		1.7650	4.2568	4.8236	4.9183	4.4860	2.6836	3.9582	2.8263	3.1123	2.1921	2.5004	3.4715	3.8282	4.3399	3.6858
H4	1.0951	1.7672	1.7650		4.2208	4.4363	4.9019	4.7741	3.5220	4.5099	2.8056	2.5505	2.1731	3.0648	2.7782	2.6468	3.8149	3.0339
C5	3.9164	4.7235	4.2568	4.2208		1.0931	1.0928	1.0933	2.7698	2.7562	1.5231	2.1535	2.5635	2.7953	3.0081	3.3078	2.7307	4.0341
H6	4.2550	4.9458	4.8236	4.4363	1.0931		1.7590	1.7758	3.7530	3.7587	2.1700	2.4864	2.8557	3.2240	2.7053	2.8455	2.1938	3.7424
H7	4.7139	5.6198	4.9183	4.9019	1.0928	1.7590		1.7675	2.9310	2.3902	2.1719	2.5148	3.5112	3.7734	4.0242	4.1621	3.7589	5.0788
H8	4.2338	4.9101	4.4860	4.7741	1.0933	1.7758	1.7675		2.9997	3.1168	2.1675	3.0677	2.8065	2.5942	3.3277	3.9140	2.8893	4.2018
S9	3.1185	4.0971	2.6836	3.5220	2.7698	3.7530	2.9310	2.9997		1.3431	1.8468	2.4087	2.7482	2.8825	4.1520	4.4866	4.5241	4.9127
H10	4.2921	5.3207	3.9582	4.5099	2.7562	3.7587	2.3902	3.1168	1.3431		2.3998	2.7126	3.7300	3.9331	4.9245	5.1139	5.1172	5.8329
C11	2.5459	3.4941	2.8263	2.8056	1.5231	2.1700	2.1719	2.1675	1.8468	2.3998		1.0963	1.5398	2.1394	2.5328	2.7689	2.8452	3.4811
H12	2.7414	3.7430	3.1123	2.5505	2.1535	2.4864	2.5148	3.0677	2.4087	2.7126	1.0963		2.1492	3.0377	2.7980	2.5900	3.2543	3.7628
C13	1.5293	2.1682	2.1921	2.1731	2.5635	2.8557	3.5112	2.8065	2.7482	3.7300	1.5398	2.1492		1.0984	1.5304	2.1779	2.1956	2.1648
H14	2.1463	2.4978	2.5004	3.0648	2.7953	3.2240	3.7734	2.5942	2.8825	3.9331	2.1394	3.0377	1.0984		2.1446	3.0652	2.4725	2.5186
C15	2.5008	2.7100	3.4715	2.7782	3.0081	2.7053	4.0242	3.3277	4.1520	4.9245	2.5328	2.7980	1.5304	2.1446		1.0954	1.0916	1.0931
H16	2.8136	3.1363	3.8282	2.6468	3.3078	2.8455	4.1621	3.9140	4.4866	5.1139	2.7689	2.5900	2.1779	3.0652	1.0954		1.7702	1.7644
H17	3.4691	3.6912	4.3399	3.8149	2.7307	2.1938	3.7589	2.8893	4.5241	5.1172	2.8452	3.2543	2.1956	2.4725	1.0916	1.7702		1.7603
H18	2.6738	2.4207	3.6858	3.0339	4.0341	3.7424	5.0788	4.2018	4.9127	5.8329	3.4811	3.7628	2.1648	2.5186	1.0931	1.7644	1.7603

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	112.094	C1	C13	H14	108.410
C1	C13	C15	109.634	H2	C1	H3	107.770
H2	C1	H4	107.719	H2	C1	C13	110.427
H3	C1	H4	107.617	H3	C1	C13	112.424
H4	C1	C13	110.705	C5	C11	S9	110.188
C5	C11	H12	109.516	C5	C11	C13	113.639
H6	C5	H7	107.166	H6	C5	H8	108.624
H6	C5	C11	111.017	H7	C5	H8	107.905
H7	C5	C11	111.186	H8	C5	C11	110.803
S9	C11	H12	107.078	S9	C11	C13	108.141
H10	S9	C11	96.301	C11	C13	H14	107.182
C11	C13	C15	111.167	H12	C11	C13	108.049
C13	C15	H16	110.999	C13	C15	H17	112.655
C13	C15	H18	110.089	H14	C13	C15	108.212
H16	C15	H17	108.077	H16	C15	H18	107.454
H17	C15	H18	107.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.390
2	H	0.129
3	H	0.154
4	H	0.130
5	C	-0.387
6	H	0.139
7	H	0.131
8	H	0.151
9	S	-0.057
10	H	0.065
11	C	-0.256
12	H	0.158
13	C	-0.118
14	H	0.140
15	C	-0.390
16	H	0.130
17	H	0.134
18	H	0.135

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

	x	y	z	Total
	-0.940	1.436	0.627	1.827
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.144	2.789	1.742
y	2.789	-47.610	0.682
z	1.742	0.682	-47.639

Traceless
	x	y	z
x	1.480	2.789	1.742
y	2.789	-0.719	0.682
z	1.742	0.682	-0.761

Polar
3z²-r²	-1.523
x²-y²	1.466
xy	2.789
xz	1.742
yz	0.682

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	248.768
(<r²>)^1/2	15.772

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

using model chemistry: mPW1PW91/6-31G**

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 (2-Butanethiol, 3-methyl-)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)