CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-590.797420
Energy at 298.15K	-590.810434
Nuclear repulsion energy	316.001951

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3024	17.31
2	A	3070	3020	10.23
3	A	3067	3017	20.27
4	A	3058	3008	22.02
5	A	3056	3006	12.20
6	A	3053	3003	3.06
7	A	3009	2960	11.03
8	A	2981	2932	10.57
9	A	2979	2930	10.51
10	A	2975	2926	9.19
11	A	2971	2922	2.36
12	A	2397	2358	35.93
13	A	1513	1488	8.75
14	A	1503	1478	11.63
15	A	1494	1470	40.22
16	A	1485	1461	4.44
17	A	1482	1457	8.62
18	A	1476	1452	2.79
19	A	1407	1384	14.13
20	A	1396	1373	49.29
21	A	1383	1360	18.20
22	A	1351	1328	0.59
23	A	1320	1298	0.44
24	A	1302	1281	0.85
25	A	1226	1205	17.57
26	A	1198	1178	6.08
27	A	1169	1150	13.91
28	A	1150	1131	1.96
29	A	1093	1075	1.24
30	A	1035	1018	21.79
31	A	989	973	9.86
32	A	970	955	1.54
33	A	937	922	5.45
34	A	936	921	2.37
35	A	860	845	5.10
36	A	788	775	9.52
37	A	676	665	3.30
38	A	483	475	0.81
39	A	409	402	0.95
40	A	373	367	0.83
41	A	366	360	0.25
42	A	334	328	1.76
43	A	268	263	2.96
44	A	252	248	0.45
45	A	244	240	0.11
46	A	213	209	5.82
47	A	184	181	23.83
48	A	79	78	2.02

Unscaled Zero Point Vibrational Energy (zpe) 34516.2 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 33950.1 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 LSDA/3-21G

A	B	C
0.12394	0.07147	0.04854

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

Geometric Data calculated at LSDA/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.086	-1.660	0.079
H2	-1.958	-2.116	-0.421
H3	-0.183	-2.244	-0.178
H4	-1.239	-1.725	1.174
C5	0.487	1.872	-0.071
H6	-0.381	2.506	0.187
H7	1.377	2.306	0.420
H8	0.642	1.903	-1.165
S9	1.773	-0.596	-0.075
H10	2.695	0.351	0.352
C11	0.251	0.446	0.368
H12	0.106	0.373	1.463
C13	-0.940	-0.199	-0.329
H14	-0.756	-0.136	-1.422
C15	-2.217	0.556	0.024
H16	-2.359	0.554	1.122
H17	-2.193	1.603	-0.327
H18	-3.090	0.060	-0.434

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1045	1.1051	1.1072	3.8694	4.2264	4.6808	4.1507	3.0539	4.2909	2.5106	2.7327	1.5232	2.1642	2.4885	2.7585	3.4688	2.6903
H2	1.1045		1.7956	1.7931	4.6917	4.9220	5.6027	4.8448	4.0436	5.3232	3.4738	3.7429	2.1724	2.5232	2.7220	3.1106	3.7278	2.4530
H3	1.1051	1.7956		1.7912	4.1718	4.7680	4.8472	4.3422	2.5599	3.9114	2.7787	3.1021	2.1851	2.5138	3.4663	3.7749	4.3421	3.7176
H4	1.1072	1.7931	1.7912		4.1801	4.4290	4.8645	4.7091	3.4501	4.5232	2.7536	2.5090	2.1626	3.0818	2.7359	2.5405	3.7734	3.0334
C5	3.8694	4.6917	4.1718	4.1801		1.1057	1.1051	1.1052	2.7829	2.7146	1.5112	2.1790	2.5291	2.7215	3.0087	3.3559	2.7055	4.0273
H6	4.2264	4.9220	4.7680	4.4290	1.1057		1.7846	1.7997	3.7855	3.7597	2.1625	2.5331	2.8106	3.1165	2.6829	2.9320	2.0885	3.7032
H7	4.6808	5.6027	4.8472	4.8645	1.1051	1.7846		1.7932	2.9705	2.3592	2.1753	2.5377	3.4941	3.7298	4.0166	4.1855	3.7141	5.0730
H8	4.1507	4.8448	4.3422	4.7091	1.1052	1.7997	1.7932		2.9517	2.9878	2.1512	3.0882	2.7612	2.4863	3.3766	4.0072	2.9715	4.2269
S9	3.0539	4.0436	2.5599	3.4501	2.7829	3.7855	2.9705	2.9517		1.3891	1.8969	2.4660	2.7535	2.9024	4.1537	4.4526	4.5411	4.9203
H10	4.2909	5.3232	3.9114	4.5232	2.7146	3.7597	2.3592	2.9878	1.3891		2.4463	2.8171	3.7393	3.9116	4.9270	5.1162	5.0909	5.8460
C11	2.5106	3.4738	2.7787	2.7536	1.5112	2.1625	2.1753	2.1512	1.8969	2.4463		1.1070	1.5234	2.1351	2.4936	2.7184	2.7911	3.4578
H12	2.7327	3.7429	3.1021	2.5090	2.1790	2.5331	2.5377	3.0882	2.4660	2.8171	1.1070		2.1529	3.0543	2.7387	2.4951	3.1623	3.7306
C13	1.5232	2.1724	2.1851	2.1626	2.5291	2.8106	3.4941	2.7612	2.7535	3.7393	1.5234	2.1529		1.1102	1.5249	2.1649	2.1946	2.1684
H14	2.1642	2.5232	2.5138	3.0818	2.7215	3.1165	3.7298	2.4863	2.9024	3.9116	2.1351	3.0543	1.1102		2.1687	3.0851	2.5072	2.5420
C15	2.4885	2.7220	3.4663	2.7359	3.0087	2.6829	4.0166	3.3766	4.1537	4.9270	2.4936	2.7387	1.5249	2.1687		1.1073	1.1038	1.1048
H16	2.7585	3.1106	3.7749	2.5405	3.3559	2.9320	4.1855	4.0072	4.4526	5.1162	2.7184	2.4951	2.1649	3.0851	1.1073		1.7962	1.7896
H17	3.4688	3.7278	4.3421	3.7734	2.7055	2.0885	3.7141	2.9715	4.5411	5.0909	2.7911	3.1623	2.1946	2.5072	1.1038	1.7962		1.7887
H18	2.6903	2.4530	3.7176	3.0334	4.0273	3.7032	5.0730	4.2269	4.9203	5.8460	3.4578	3.7306	2.1684	2.5420	1.1048	1.7896	1.7887

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	110.985	C1	C13	H14	109.537
C1	C13	C15	109.451	H2	C1	H3	108.707
H2	C1	H4	108.333	H2	C1	C13	110.515
H3	C1	H4	108.124	H3	C1	C13	111.489
H4	C1	C13	109.586	C5	C11	S9	108.959
C5	C11	H12	111.736	C5	C11	C13	112.906
H6	C5	H7	107.653	H6	C5	H8	108.984
H6	C5	C11	110.500	H7	C5	H8	108.443
H7	C5	C11	111.551	H8	C5	C11	109.638
S9	C11	H12	107.422	S9	C11	C13	106.720
H10	S9	C11	94.969	C11	C13	H14	107.288
C11	C13	C15	109.775	H12	C11	C13	108.834
C13	C15	H16	109.646	C13	C15	H17	112.207
C13	C15	H18	110.062	H14	C13	C15	109.775
H16	C15	H17	108.652	H16	C15	H18	107.997
H17	C15	H18	108.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.607
2	H	0.211
3	H	0.243
4	H	0.209
5	C	-0.612
6	H	0.225
7	H	0.215
8	H	0.234
9	S	-0.009
10	H	0.092
11	C	-0.458
12	H	0.243
13	C	-0.255
14	H	0.226
15	C	-0.599
16	H	0.209
17	H	0.213
18	H	0.219

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

	x	y	z	Total
	-1.066	1.740	0.622	2.133
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.613	3.528	1.492
y	3.528	-47.908	0.541
z	1.492	0.541	-48.359

Traceless
	x	y	z
x	1.520	3.528	1.492
y	3.528	-0.422	0.541
z	1.492	0.541	-1.098

Polar
3z²-r²	-2.196
x²-y²	1.295
xy	3.528
xz	1.492
yz	0.541

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

	x	y	z
x	11.873	-0.065	0.081
y	-0.065	10.127	0.361
z	0.081	0.361	7.793

<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/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 (2-Butanethiol, 3-methyl-)

using model chemistry: LSDA/3-21G

States and conformations

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