CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-593.836645
Energy at 298.15K	-593.849856
HF Energy	-593.836645
Nuclear repulsion energy	305.643852

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3312	2976	21.91
2	A	3284	2950	40.58
3	A	3271	2939	103.74
4	A	3263	2932	72.18
5	A	3261	2930	15.87
6	A	3243	2914	24.55
7	A	3224	2897	16.00
8	A	3204	2879	9.32
9	A	3203	2878	71.42
10	A	3197	2873	6.43
11	A	3187	2864	13.04
12	A	2911	2616	27.68
13	A	1655	1487	5.87
14	A	1650	1482	7.14
15	A	1647	1480	3.19
16	A	1645	1478	0.51
17	A	1637	1471	4.15
18	A	1630	1464	4.97
19	A	1572	1412	3.60
20	A	1570	1410	4.57
21	A	1535	1380	3.29
22	A	1523	1368	3.73
23	A	1464	1315	1.72
24	A	1445	1298	24.67
25	A	1406	1263	6.19
26	A	1350	1213	8.12
27	A	1286	1155	1.41
28	A	1249	1122	4.15
29	A	1193	1072	1.23
30	A	1125	1011	1.46
31	A	1110	998	1.00
32	A	1071	962	3.87
33	A	1020	917	1.97
34	A	982	882	3.02
35	A	944	848	0.79
36	A	867	779	0.27
37	A	845	759	7.83
38	A	773	695	2.29
39	A	490	440	0.12
40	A	427	384	0.27
41	A	410	369	1.09
42	A	277	249	0.29
43	A	259	233	0.42
44	A	228	205	0.08
45	A	217	195	1.86
46	A	176	158	18.89
47	A	100	89	0.92
48	A	57	51	8.03

Unscaled Zero Point Vibrational Energy (zpe) 37695.6 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 33869.5 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 HF/6-31G*

A	B	C
0.14761	0.05002	0.03999

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

Geometric Data calculated at HF/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.044	1.913	0.008
H2	-0.947	2.142	-0.362
H3	0.058	2.138	1.071
H4	0.738	2.587	-0.481
S5	-2.232	-0.397	-0.154
H6	-2.714	-1.502	0.396
C7	-0.509	-0.537	0.451
H8	-0.495	-0.370	1.522
H9	-0.192	-1.551	0.268
C10	0.440	0.453	-0.247
H11	0.382	0.268	-1.318
C12	2.515	-1.119	-0.194
H13	3.576	-1.131	0.031
H14	2.067	-1.946	0.344
H15	2.403	-1.313	-1.256
C16	1.902	0.230	0.188
H17	2.504	1.014	-0.263
H18	1.983	0.377	1.264

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0825	1.0864	1.0846	3.2466	4.4061	2.5494	2.7910	3.4814	1.5336	2.1391	3.9161	4.6629	4.3700	4.1918	2.5134	2.6330	2.7739
H2	1.0825		1.7506	1.7467	2.8538	4.1203	2.8338	3.1725	3.8222	2.1889	2.4883	4.7590	5.5972	5.1284	4.8952	3.4753	3.6320	3.7874
H3	1.0864	1.7506		1.7529	3.6290	4.6244	2.8029	2.6070	3.7833	2.1726	3.0503	4.2708	4.9137	4.6090	4.7774	2.7962	3.0039	2.6158
H4	1.0846	1.7467	1.7529		4.2232	5.4227	3.4901	3.7782	4.3073	2.1673	2.4908	4.1201	4.7058	4.7959	4.3116	2.7130	2.3752	3.0790
S5	3.2466	2.8538	3.6290	4.2232		1.3245	1.8319	2.4133	2.3815	2.8063	2.9382	4.8017	5.8572	4.5969	4.8516	4.1955	4.9428	4.5135
H6	4.4061	4.1203	4.6244	5.4227	1.3245		2.4081	2.7335	2.5258	3.7666	3.9569	5.2761	6.3116	4.8023	5.3804	4.9347	5.8299	5.1323
C7	2.5494	2.8338	2.8029	3.4901	1.8319	2.4081		1.0833	1.0785	1.5389	2.1378	3.1459	4.1491	2.9383	3.4634	2.5432	3.4623	2.7749
H8	2.7910	3.1725	2.6070	3.7782	2.4133	2.7335	1.0833		1.7487	2.1636	3.0394	3.5445	4.4019	3.2307	4.1236	2.8078	3.7539	2.6006
H9	3.4814	3.8222	3.7833	4.3073	2.3815	2.5258	1.0785	1.7487		2.1641	2.4810	2.7799	3.7988	2.2948	3.0188	2.7503	3.7588	3.0718
C10	1.5336	2.1889	2.1726	2.1673	2.8063	3.7666	1.5389	2.1636	2.1641		1.0879	2.6033	3.5241	2.9585	2.8267	1.5413	2.1380	2.1601
H11	2.1391	2.4883	3.0503	2.4908	2.9382	3.9569	2.1378	3.0394	2.4810	1.0879		2.7812	3.7385	3.2409	2.5668	2.1399	2.4836	3.0390
C12	3.9161	4.7590	4.2708	4.1201	4.8017	5.2761	3.1459	3.5445	2.7799	2.6033	2.7812		1.0846	1.0836	1.0859	1.5299	2.1337	2.1548
H13	4.6629	5.5972	4.9137	4.7058	5.8572	6.3116	4.1491	4.4019	3.7988	3.5241	3.7385	1.0846		1.7431	1.7508	2.1633	2.4161	2.5165
H14	4.3700	5.1284	4.6090	4.7959	4.5969	4.8023	2.9383	3.2307	2.2948	2.9585	3.2409	1.0836	1.7431		1.7530	2.1879	3.0529	2.4997
H15	4.1918	4.8952	4.7774	4.3116	4.8516	5.3804	3.4634	4.1236	3.0188	2.8267	2.5668	1.0859	1.7508	1.7530		2.1724	2.5324	3.0630
C16	2.5134	3.4753	2.7962	2.7130	4.1955	4.9347	2.5432	2.8078	2.7503	1.5413	2.1399	1.5299	2.1633	2.1879	2.1724		1.0863	1.0882
H17	2.6330	3.6320	3.0039	2.3752	4.9428	5.8299	3.4623	3.7539	3.7588	2.1380	2.4836	2.1337	2.4161	3.0529	2.5324	1.0863		1.7344
H18	2.7739	3.7874	2.6158	3.0790	4.5135	5.1323	2.7749	2.6006	3.0718	2.1601	3.0390	2.1548	2.5165	2.4997	3.0630	1.0882	1.7344

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

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	112.142	C1	C10	H11	108.165
C1	C10	C16	109.645	H2	C1	H3	107.633
H2	C1	H4	107.416	H2	C1	C10	112.444
H3	C1	H4	107.690	H3	C1	C10	110.890
H4	C1	C10	110.569	S5	C7	H8	109.042
S5	C7	H9	106.961	S5	C7	C10	112.427
H6	S5	C7	98.160	C7	C10	H11	107.705
C7	C10	C16	111.312	H8	C7	H9	107.979
H8	C7	C10	109.980	H9	C7	C10	110.309
C10	C16	C12	115.914	C10	C16	H17	107.652
C10	C16	H18	109.257	H11	C10	C16	107.703
C12	C16	H17	108.092	C12	C16	H18	109.631
H13	C12	H14	107.019	H13	C12	H15	107.534
H13	C12	C16	110.514	H14	C12	H15	107.807
H14	C12	C16	112.568	H15	C12	C16	111.170
H17	C16	H18	105.797

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.485
2	H	0.188
3	H	0.157
4	H	0.164
5	S	-0.068
6	H	0.086
7	C	-0.456
8	H	0.190
9	H	0.199
10	C	-0.171
11	H	0.177
12	C	-0.486
13	H	0.167
14	H	0.158
15	H	0.162
16	C	-0.302
17	H	0.165
18	H	0.156

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

	x	y	z	Total
	1.498	-0.663	0.918	1.878
CHELPG	1.433	-0.707	0.935	1.851
AIM
ESP	1.504	-0.690	0.939	1.903

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.539	2.475	-1.925
y	2.475	-46.934	-1.802
z	-1.925	-1.802	-48.414

Traceless
	x	y	z
x	-2.865	2.475	-1.925
y	2.475	2.542	-1.802
z	-1.925	-1.802	0.323

Polar
3z²-r²	0.645
x²-y²	-3.605
xy	2.475
xz	-1.925
yz	-1.802

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

	x	y	z
x	11.652	0.370	0.160
y	0.370	9.454	-0.211
z	0.160	-0.211	8.407

<r²> (average value of r²) Å²

<r²>	288.620
(<r²>)^1/2	16.989

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: HF/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 (1-Butanethiol, 2-methyl-)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)