CCCBDB calculation results Page

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

Energy calculated at LSDA/STO-3G

	hartrees
Energy at 0K	-587.024476
Energy at 298.15K	-587.036988
Nuclear repulsion energy	315.416361

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 LSDA/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3473	3110	0.30
2	A	3469	3107	0.24
3	A	3466	3103	0.15
4	A	3465	3103	0.27
5	A	3460	3098	0.53
6	A	3457	3096	0.35
7	A	3347	2997	2.58
8	A	3305	2959	4.42
9	A	3297	2953	1.23
10	A	3291	2947	1.93
11	A	3290	2946	1.02
12	A	2944	2637	22.69
13	A	1655	1482	3.46
14	A	1654	1481	3.04
15	A	1645	1473	2.32
16	A	1640	1469	4.24
17	A	1639	1468	15.17
18	A	1629	1459	4.93
19	A	1533	1373	4.14
20	A	1522	1363	8.95
21	A	1513	1355	7.97
22	A	1478	1323	0.99
23	A	1441	1291	0.11
24	A	1408	1261	4.87
25	A	1344	1203	16.32
26	A	1285	1150	3.79
27	A	1265	1132	11.47
28	A	1243	1113	2.80
29	A	1165	1044	1.85
30	A	1127	1009	14.09
31	A	1057	946	10.29
32	A	1036	928	0.82
33	A	1014	908	5.10
34	A	1006	901	4.59
35	A	1000	895	3.44
36	A	884	792	0.97
37	A	782	700	1.19
38	A	491	440	0.49
39	A	406	364	0.15
40	A	370	331	0.18
41	A	343	307	0.75
42	A	340	305	0.63
43	A	246	221	7.68
44	A	241	216	4.14
45	A	216	194	0.03
46	A	206	185	2.15
47	A	198	178	2.80
48	A	70	63	0.58

Unscaled Zero Point Vibrational Energy (zpe) 38177.8 cm^-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 34188.2 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 LSDA/STO-3G

A	B	C
0.12181	0.07143	0.04823

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

Geometric Data calculated at LSDA/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.112	-1.673	0.100
H2	-1.936	-2.146	-0.455
H3	-0.179	-2.224	-0.091
H4	-1.336	-1.733	1.176
C5	0.515	1.891	-0.062
H6	-0.338	2.508	0.259
H7	1.426	2.300	0.401
H8	0.614	1.972	-1.155
S9	1.758	-0.602	-0.099
H10	2.634	0.205	0.567
C11	0.310	0.419	0.352
H12	0.151	0.382	1.449
C13	-0.946	-0.200	-0.325
H14	-0.792	-0.164	-1.420
C15	-2.221	0.593	0.021
H16	-2.359	0.634	1.112
H17	-2.170	1.621	-0.366
H18	-3.101	0.101	-0.420

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0999	1.1011	1.1005	3.9209	4.2545	4.7241	4.2240	3.0697	4.2161	2.5421	2.7639	1.5416	2.1663	2.5241	2.8109	3.4907	2.7151
H2	1.0999		1.7958	1.7864	4.7384	4.9715	5.6390	4.8936	4.0187	5.2390	3.5030	3.7909	2.1864	2.4835	2.7946	3.2195	3.7752	2.5312
H3	1.1011	1.7958		1.7850	4.1731	4.7474	4.8254	4.4009	2.5261	3.7739	2.7244	3.0456	2.1771	2.5276	3.4818	3.7912	4.3388	3.7489
H4	1.1005	1.7864	1.7850		4.2533	4.4521	4.9492	4.7922	3.5317	4.4588	2.8318	2.6000	2.1804	3.0825	2.7444	2.5802	3.7848	3.0047
C5	3.9209	4.7384	4.1731	4.2533		1.1005	1.1012	1.1006	2.7855	2.7800	1.5424	2.1659	2.5645	2.7883	3.0294	3.3487	2.7150	4.0507
H6	4.2545	4.9715	4.7474	4.4521	1.1005		1.7824	1.7873	3.7668	3.7723	2.1886	2.4844	2.8362	3.1880	2.6960	2.8843	2.1285	3.7268
H7	4.7241	5.6390	4.8254	4.9492	1.1012	1.7824		1.7854	2.9629	2.4237	2.1877	2.5303	3.5224	3.7827	4.0452	4.1960	3.7390	5.0999
H8	4.2240	4.8936	4.4009	4.7922	1.1006	1.7873	1.7854		3.0078	3.1885	2.1852	3.0860	2.8008	2.5710	3.3654	3.9711	2.9150	4.2247
S9	3.0697	4.0187	2.5261	3.5317	2.7855	3.7668	2.9629	3.0078		1.3643	1.8281	2.4382	2.7430	2.9054	4.1563	4.4653	4.5206	4.9199
H10	4.2161	5.2390	3.7739	4.4588	2.7800	3.7723	2.4237	3.1885	1.3643		2.3438	2.6406	3.7117	3.9779	4.9012	5.0404	5.0939	5.8202
C11	2.5421	3.5030	2.7244	2.8318	1.5424	2.1886	2.1877	2.1852	1.8281	2.3438		1.1092	1.5555	2.1670	2.5586	2.7830	2.8472	3.5116
H12	2.7639	3.7909	3.0456	2.6000	2.1659	2.4844	2.5303	3.0860	2.4382	2.6406	1.1092		2.1656	3.0696	2.7772	2.5448	3.1958	3.7615
C13	1.5416	2.1864	2.1771	2.1804	2.5645	2.8362	3.5224	2.8008	2.7430	3.7117	1.5555	2.1656		1.1072	1.5410	2.1808	2.1944	2.1778
H14	2.1663	2.4835	2.5276	3.0825	2.7883	3.1880	3.7827	2.5710	2.9054	3.9779	2.1670	3.0696	1.1072		2.1663	3.0831	2.4890	2.5303
C15	2.5241	2.7946	3.4818	2.7444	3.0294	2.6960	4.0452	3.3654	4.1563	4.9012	2.5586	2.7772	1.5410	2.1663		1.1008	1.0994	1.1003
H16	2.8109	3.2195	3.7912	2.5802	3.3487	2.8843	4.1960	3.9711	4.4653	5.0404	2.7830	2.5448	2.1808	3.0831	1.1008		1.7870	1.7842
H17	3.4907	3.7752	4.3388	3.7848	2.7150	2.1285	3.7390	2.9150	4.5206	5.0939	2.8472	3.1958	2.1944	2.4890	1.0994	1.7870		1.7839
H18	2.7151	2.5312	3.7489	3.0047	4.0507	3.7268	5.0999	4.2247	4.9199	5.8202	3.5116	3.7615	2.1778	2.5303	1.1003	1.7842	1.7839

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	110.330	C1	C13	H14	108.625
C1	C13	C15	109.939	H2	C1	H3	109.357
H2	C1	H4	108.559	H2	C1	C13	110.615
H3	C1	H4	108.340	H3	C1	C13	109.818
H4	C1	C13	110.106	C5	C11	S9	111.187
C5	C11	H12	108.432	C5	C11	C13	111.754
H6	C5	H7	108.105	H6	C5	H8	108.583
H6	C5	C11	110.697	H7	C5	H8	108.366
H7	C5	C11	110.590	H8	C5	C11	110.421
S9	C11	H12	109.789	S9	C11	C13	108.058
H10	S9	C11	93.334	C11	C13	H14	107.753
C11	C13	C15	111.443	H12	C11	C13	107.547
C13	C15	H16	110.171	C13	C15	H17	111.324
C13	C15	H18	109.958	H14	C13	C15	108.667
H16	C15	H17	108.623	H16	C15	H18	108.308
H17	C15	H18	108.381

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.278
2	H	0.090
3	H	0.096
4	H	0.089
5	C	-0.279
6	H	0.094
7	H	0.089
8	H	0.095
9	S	0.047
10	H	0.002
11	C	-0.148
12	H	0.087
13	C	-0.072
14	H	0.089
15	C	-0.275
16	H	0.089
17	H	0.091
18	H	0.093

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

	x	y	z	Total
	-0.230	0.899	0.517	1.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.805	1.557	1.296
y	1.557	-43.522	0.304
z	1.296	0.304	-42.539

Traceless
	x	y	z
x	1.225	1.557	1.296
y	1.557	-1.350	0.304
z	1.296	0.304	0.124

Polar
3z²-r²	0.249
x²-y²	1.717
xy	1.557
xz	1.296
yz	0.304

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

	x	y	z
x	6.135	-0.053	0.193
y	-0.053	4.962	0.359
z	0.193	0.359	3.993

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/STO-3G

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: LSDA/STO-3G

States and conformations

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