CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-44.239250
Energy at 298.15K	-44.252353
Nuclear repulsion energy	141.282110

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3349	3018	42.16
2	A	3302	2977	67.15
3	A	3290	2966	234.82
4	A	3278	2955	95.76
5	A	3277	2954	34.93
6	A	3266	2944	34.78
7	A	3245	2925	17.64
8	A	3228	2910	14.72
9	A	3208	2892	29.64
10	A	3202	2886	104.31
11	A	3194	2879	29.25
12	A	2706	2439	63.44
13	A	1645	1483	9.17
14	A	1641	1479	18.14
15	A	1638	1476	1.69
16	A	1636	1475	3.72
17	A	1631	1470	1.20
18	A	1619	1459	9.49
19	A	1565	1410	8.40
20	A	1562	1408	4.88
21	A	1526	1375	3.42
22	A	1511	1362	3.56
23	A	1461	1317	1.11
24	A	1435	1293	33.08
25	A	1400	1262	5.10
26	A	1344	1211	7.26
27	A	1290	1163	1.44
28	A	1252	1129	3.78
29	A	1189	1072	1.92
30	A	1128	1017	2.75
31	A	1120	1010	1.49
32	A	1077	971	7.41
33	A	1009	909	0.33
34	A	960	865	9.29
35	A	942	849	2.73
36	A	868	782	0.53
37	A	825	743	12.85
38	A	738	665	9.79
39	A	488	440	0.17
40	A	416	375	0.78
41	A	404	365	1.62
42	A	272	246	0.13
43	A	244	220	1.40
44	A	223	201	0.17
45	A	209	188	2.52
46	A	157	141	29.14
47	A	94	85	1.37
48	A	56	51	13.78

Unscaled Zero Point Vibrational Energy (zpe) 37558.3 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 33855.0 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 HF/CEP-31G

A	B	C
0.14335	0.04852	0.03896

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.479	1.843	-0.023
H2	-1.503	1.954	-0.370
H3	-0.456	2.094	1.040
H4	0.137	2.571	-0.552
S5	-2.542	-0.738	-0.334
H6	-3.005	-1.824	0.344
C7	-0.817	-0.647	0.455
H8	-0.941	-0.397	1.505
H9	-0.384	-1.636	0.370
C10	0.060	0.411	-0.257
H11	0.044	0.202	-1.327
C12	2.280	-0.970	-0.213
H13	3.325	-0.928	0.097
H14	1.849	-1.874	0.218
H15	2.258	-1.072	-1.299
C16	1.531	0.308	0.236
H17	2.073	1.176	-0.143
H18	1.553	0.385	1.326

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0876	1.0921	1.0904	3.3191	4.4675	2.5572	2.7506	3.5022	1.5480	2.1604	3.9442	4.7074	4.3923	4.1969	2.5422	2.6400	2.8410
H2	1.0876		1.7626	1.7616	2.8856	4.1271	2.8129	3.0593	3.8322	2.1993	2.5254	4.7836	5.6421	5.1221	4.9154	3.5048	3.6667	3.8311
H3	1.0921	1.7626		1.7642	3.7763	4.7252	2.8252	2.5801	3.7899	2.1864	3.0711	4.2938	4.9309	4.6617	4.7807	2.7899	2.9387	2.6525
H4	1.0904	1.7616	1.7642		4.2631	5.4758	3.5036	3.7687	4.3382	2.1819	2.4943	4.1528	4.7780	4.8254	4.2814	2.7725	2.4212	3.2110
S5	3.3191	2.8856	3.7763	4.2631		1.3609	1.8990	2.4616	2.4409	2.8451	2.9257	4.8291	5.8858	4.5692	4.9070	4.2438	4.9997	4.5587
H6	4.4675	4.1271	4.7252	5.4758	1.3609		2.4868	2.7638	2.6273	3.8397	4.0241	5.3821	6.3974	4.8559	5.5638	5.0129	5.9174	5.1585
C7	2.5572	2.8129	2.8252	3.5036	1.8990	2.4868		1.0864	1.0832	1.5467	2.1534	3.1844	4.1668	2.9448	3.5650	2.5442	3.4684	2.7271
H8	2.7506	3.0593	2.5801	3.7687	2.4616	2.7638	1.0864		1.7697	2.1814	3.0579	3.6951	4.5238	3.4095	4.3069	2.8673	3.7785	2.6199
H9	3.5022	3.8322	3.7899	4.3382	2.4409	2.6273	1.0832	1.7697		2.1860	2.5384	2.8074	3.7859	2.2513	3.1753	2.7323	3.7692	2.9576
C10	1.5480	2.1993	2.1864	2.1819	2.8451	3.8397	1.5467	2.1814	2.1860		1.0905	2.6147	3.5466	2.9406	2.8487	1.5551	2.1566	2.1758
H11	2.1604	2.5254	3.0711	2.4943	2.9257	4.0241	2.1534	3.0579	2.5384	1.0905		2.7594	3.7507	3.1552	2.5541	2.1598	2.5425	3.0571
C12	3.9442	4.7836	4.2938	4.1528	4.8291	5.3821	3.1844	3.6951	2.8074	2.6147	2.7594		1.0905	1.0902	1.0915	1.5472	2.1566	2.1746
H13	4.7074	5.6421	4.9309	4.7780	5.8858	6.3974	4.1668	4.5238	3.7859	3.5466	3.7507	1.0905		1.7569	1.7630	2.1828	2.4601	2.5246
H14	4.3923	5.1221	4.6617	4.8254	4.5692	4.8559	2.9448	3.4095	2.2513	2.9406	3.1552	1.0902	1.7569		1.7634	2.2051	3.0793	2.5332
H15	4.1969	4.9154	4.7807	4.2814	4.9070	5.5638	3.5650	4.3069	3.1753	2.8487	2.5541	1.0915	1.7630	1.7634		2.1881	2.5345	3.0834
C16	2.5422	3.5048	2.7899	2.7725	4.2438	5.0129	2.5442	2.8673	2.7323	1.5551	2.1598	1.5472	2.1828	2.2051	2.1881		1.0910	1.0928
H17	2.6400	3.6667	2.9387	2.4212	4.9997	5.9174	3.4684	3.7785	3.7692	2.1566	2.5425	2.1566	2.4601	3.0793	2.5345	1.0910		1.7477
H18	2.8410	3.8311	2.6525	3.2110	4.5587	5.1585	2.7271	2.6199	2.9576	2.1758	3.0571	2.1746	2.5246	2.5332	3.0834	1.0928	1.7477

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	111.444	C1	C10	H11	108.685
C1	C10	C16	110.015	H2	C1	H3	107.923
H2	C1	H4	107.964	H2	C1	C10	111.931
H3	C1	H4	107.870	H3	C1	C10	110.631
H4	C1	C10	110.378	S5	C7	H8	107.969
S5	C7	H9	106.641	S5	C7	C10	110.906
H6	S5	C7	98.071	C7	C10	H11	108.234
C7	C10	C16	110.213	H8	C7	H9	109.307
H8	C7	C10	110.661	H9	C7	C10	111.219
C10	C16	C12	114.876	C10	C16	H17	107.889
C10	C16	H18	109.264	H11	C10	C16	108.160
C12	C16	H17	108.418	C12	C16	H18	109.714
H13	C12	H14	107.354	H13	C12	H15	107.794
H13	C12	C16	110.493	H14	C12	H15	107.856
H14	C12	C16	112.303	H15	C12	C16	110.858
H17	C16	H18	106.318

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.338
2	H	0.151
3	H	0.084
4	H	0.106
5	S	0.009
6	H	0.011
7	C	-0.503
8	H	0.141
9	H	0.159
10	C	0.071
11	H	0.104
12	C	-0.322
13	H	0.129
14	H	0.089
15	H	0.098
16	C	-0.168
17	H	0.107
18	H	0.072

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

	x	y	z	Total
	1.780	-0.628	1.310	2.297
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.170	2.518	-3.201
y	2.518	-45.704	-2.216
z	-3.201	-2.216	-47.900

Traceless
	x	y	z
x	-5.368	2.518	-3.201
y	2.518	4.331	-2.216
z	-3.201	-2.216	1.037

Polar
3z²-r²	2.075
x²-y²	-6.466
xy	2.518
xz	-3.201
yz	-2.216

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

	x	y	z
x	12.049	0.679	0.720
y	0.679	9.244	-0.374
z	0.720	-0.374	7.952

<r²> (average value of r²) Å²

<r²>	204.618
(<r²>)^1/2	14.304

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

using model chemistry: HF/CEP-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/CEP-31G

States and conformations

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