CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-588.988291
Energy at 298.15K	-589.000515
Nuclear repulsion energy	308.389793

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3127	3.69
2	A	3373	3121	2.12
3	A	3371	3119	6.73
4	A	3371	3118	3.96
5	A	3368	3116	1.44
6	A	3362	3110	4.40
7	A	3248	3005	8.66
8	A	3213	2973	7.47
9	A	3210	2970	4.69
10	A	3208	2968	5.25
11	A	3203	2964	3.69
12	A	2837	2625	36.68
13	A	1658	1534	0.68
14	A	1651	1528	1.59
15	A	1645	1522	4.74
16	A	1643	1520	4.00
17	A	1640	1518	1.33
18	A	1635	1513	2.41
19	A	1535	1420	0.35
20	A	1523	1409	1.25
21	A	1514	1401	0.59
22	A	1458	1349	0.87
23	A	1426	1319	1.76
24	A	1396	1292	8.48
25	A	1330	1230	24.81
26	A	1249	1155	3.22
27	A	1238	1145	14.09
28	A	1196	1107	1.79
29	A	1121	1037	5.87
30	A	1087	1005	6.44
31	A	1047	969	2.74
32	A	1015	939	0.26
33	A	990	916	4.00
34	A	985	912	3.40
35	A	958	886	1.17
36	A	836	773	0.69
37	A	745	689	0.39
38	A	475	440	0.25
39	A	395	366	0.13
40	A	366	339	0.02
41	A	335	310	0.15
42	A	333	308	0.74
43	A	236	218	0.43
44	A	211	195	1.19
45	A	203	188	0.36
46	A	198	183	0.76
47	A	160	148	6.98
48	A	58	53	0.41

Unscaled Zero Point Vibrational Energy (zpe) 37316.2 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 34525.0 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 BLYP/STO-3G

A	B	C
0.11673	0.06745	0.04577

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.186	-1.701	0.130
H2	-2.045	-2.147	-0.409
H3	-0.280	-2.305	-0.080
H4	-1.393	-1.751	1.219
C5	0.546	1.930	-0.038
H6	-0.286	2.562	0.333
H7	1.487	2.312	0.408
H8	0.612	2.045	-1.139
S9	1.810	-0.618	-0.124
H10	2.665	0.077	0.700
C11	0.328	0.416	0.355
H12	0.191	0.365	1.463
C13	-0.972	-0.207	-0.324
H14	-0.818	-0.198	-1.429
C15	-2.268	0.633	-0.005
H16	-2.415	0.725	1.090
H17	-2.208	1.650	-0.440
H18	-3.157	0.128	-0.433

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.1084	1.1083	1.1087	4.0267	4.3621	4.8297	4.3451	3.1957	4.2796	2.6127	2.8178	1.5771	2.1972	2.5765	2.8844	3.5497	2.7477
H2	1.1084		1.8023	1.7982	4.8452	5.0818	5.7469	5.0170	4.1570	5.3256	3.5760	3.8491	2.2196	2.5191	2.8185	3.2615	3.8008	2.5327
H3	1.1083	1.8023		1.7973	4.3147	4.8842	4.9670	4.5647	2.6859	3.8668	2.8217	3.1190	2.2226	2.5587	3.5476	3.8866	4.4139	3.7840
H4	1.1087	1.7982	1.7973		4.3456	4.5396	5.0450	4.8973	3.6525	4.4801	2.8983	2.6537	2.2228	3.1225	2.8187	2.6817	3.8701	3.0611
C5	4.0267	4.8452	4.3147	4.3456		1.1087	1.1094	1.1087	2.8461	2.9106	1.5794	2.1973	2.6361	2.8848	3.0980	3.3894	2.7968	4.1369
H6	4.3621	5.0818	4.8842	4.5396	1.1087		1.7925	1.8005	3.8363	3.8757	2.2321	2.5161	2.9269	3.3174	2.7859	2.9115	2.2633	3.8410
H7	4.8297	5.7469	4.9670	5.0450	1.1094	1.7925		1.7968	2.9952	2.5431	2.2225	2.5657	3.5947	3.8709	4.1335	4.2668	3.8483	5.2003
H8	4.3451	5.0170	4.5647	4.8973	1.1087	1.8005	1.7968		3.0914	3.3864	2.2286	3.1254	2.8709	2.6758	3.4019	3.9841	2.9323	4.2874
S9	3.1957	4.1570	2.6859	3.6525	2.8461	3.8363	2.9952	3.0914		1.3759	1.8699	2.4711	2.8189	2.9638	4.2668	4.5964	4.6245	5.0322
H10	4.2796	5.3256	3.8668	4.4801	2.9106	3.8757	2.5431	3.3864	1.3759		2.3866	2.6051	3.7886	4.0911	5.0136	5.1357	5.2458	5.9314
C11	2.6127	3.5760	2.8217	2.8983	1.5794	2.2321	2.2225	2.2286	1.8699	2.3866		1.1169	1.5931	2.2076	2.6293	2.8560	2.9298	3.5846
H12	2.8178	3.8491	3.1190	2.6537	2.1973	2.5161	2.5657	3.1254	2.4711	2.6051	1.1169		2.2068	3.1137	2.8757	2.6565	3.3202	3.8545
C13	1.5771	2.2196	2.2226	2.2228	2.6361	2.9269	3.5947	2.8709	2.8189	3.7886	1.5931	2.2068		1.1156	1.5767	2.2249	2.2333	2.2136
H14	2.1972	2.5191	2.5587	3.1225	2.8848	3.3174	3.8709	2.6758	2.9638	4.0911	2.2076	3.1137	1.1156		2.1953	3.1221	2.5148	2.5632
C15	2.5765	2.8185	3.5476	2.8187	3.0980	2.7859	4.1335	3.4019	4.2668	5.0136	2.6293	2.8757	1.5767	2.1953		1.1089	1.1074	1.1087
H16	2.8844	3.2615	3.8866	2.6817	3.3894	2.9115	4.2668	3.9841	4.5964	5.1357	2.8560	2.6565	2.2249	3.1221	1.1089		1.7995	1.7965
H17	3.5497	3.8008	4.4139	3.8701	2.7968	2.2633	3.8483	2.9323	4.6245	5.2458	2.9298	3.3202	2.2333	2.5148	1.1074	1.7995		1.7935
H18	2.7477	2.5327	3.7840	3.0611	4.1369	3.8410	5.2003	4.2874	5.0322	5.9314	3.5846	3.8545	2.2136	2.5632	1.1087	1.7965	1.7935

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	111.002	C1	C13	H14	108.145
C1	C13	C15	109.560	H2	C1	H3	108.786
H2	C1	H4	108.398	H2	C1	C13	110.265
H3	C1	H4	108.327	H3	C1	C13	110.499
H4	C1	C13	110.502	C5	C11	S9	110.922
C5	C11	H12	107.935	C5	C11	C13	112.389
H6	C5	H7	107.826	H6	C5	H8	108.577
H6	C5	C11	111.068	H7	C5	H8	108.204
H7	C5	C11	110.272	H8	C5	C11	110.791
S9	C11	H12	109.034	S9	C11	C13	108.717
H10	S9	C11	93.414	C11	C13	H14	107.875
C11	C13	C15	112.089	H12	C11	C13	107.744
C13	C15	H16	110.679	C13	C15	H17	111.418
C13	C15	H18	109.804	H14	C13	C15	108.031
H16	C15	H17	108.573	H16	C15	H18	108.212
H17	C15	H18	108.058

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.215
2	H	0.069
3	H	0.074
4	H	0.068
5	C	-0.216
6	H	0.071
7	H	0.067
8	H	0.072
9	S	0.086
10	H	-0.031
11	C	-0.122
12	H	0.063
13	C	-0.046
14	H	0.065
15	C	-0.213
16	H	0.068
17	H	0.070
18	H	0.070

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

	x	y	z	Total
	-0.227	0.637	0.477	0.827
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.750	1.048	1.308
y	1.048	-44.155	0.289
z	1.308	0.289	-43.171

Traceless
	x	y	z
x	0.912	1.048	1.308
y	1.048	-1.195	0.289
z	1.308	0.289	0.282

Polar
3z²-r²	0.564
x²-y²	1.405
xy	1.048
xz	1.308
yz	0.289

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

	x	y	z
x	6.597	-0.200	0.279
y	-0.200	5.331	0.378
z	0.279	0.378	4.330

<r²> (average value of r²) Å²

<r²>	257.500
(<r²>)^1/2	16.047

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

using model chemistry: BLYP/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: BLYP/STO-3G

States and conformations

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