CCCBDB calculation results Page

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

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-593.737968
Energy at 298.15K	-593.751089
Nuclear repulsion energy	303.117020

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3348	3014	28.58
2	A	3295	2967	48.18
3	A	3283	2956	156.89
4	A	3271	2946	87.09
5	A	3270	2944	21.87
6	A	3267	2942	18.11
7	A	3236	2914	15.60
8	A	3213	2893	18.15
9	A	3199	2880	24.26
10	A	3193	2875	87.60
11	A	3186	2869	20.71
12	A	2669	2403	37.73
13	A	1657	1492	13.28
14	A	1653	1489	17.75
15	A	1650	1486	3.48
16	A	1648	1484	2.98
17	A	1643	1479	2.25
18	A	1631	1468	10.14
19	A	1571	1415	12.48
20	A	1569	1413	6.21
21	A	1530	1378	2.69
22	A	1515	1364	2.50
23	A	1471	1325	1.08
24	A	1444	1300	22.04
25	A	1411	1270	2.44
26	A	1356	1221	5.58
27	A	1298	1169	1.35
28	A	1259	1134	3.15
29	A	1197	1077	1.22
30	A	1134	1021	3.84
31	A	1122	1010	1.24
32	A	1085	977	7.00
33	A	1012	911	0.17
34	A	966	870	6.68
35	A	948	854	2.21
36	A	876	789	1.15
37	A	826	744	11.64
38	A	737	663	8.00
39	A	493	444	0.17
40	A	420	378	0.52
41	A	409	368	1.39
42	A	272	245	0.17
43	A	249	224	1.28
44	A	222	200	0.14
45	A	213	192	2.17
46	A	154	138	24.30
47	A	95	86	1.36
48	A	52	47	12.28

Unscaled Zero Point Vibrational Energy (zpe) 37608.3 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 33862.5 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/SDD

A	B	C
0.14531	0.04900	0.03934

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

Geometric Data calculated at HF/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.064	1.927	-0.013
H2	-0.952	2.131	-0.325
H3	0.151	2.196	1.037
H4	0.723	2.576	-0.579
S5	-2.244	-0.411	-0.186
H6	-2.798	-1.419	0.525
C7	-0.498	-0.498	0.529
H8	-0.549	-0.229	1.574
H9	-0.173	-1.521	0.439
C10	0.447	0.451	-0.229
H11	0.369	0.227	-1.289
C12	2.508	-1.140	-0.226
H13	3.561	-1.190	0.027
H14	2.018	-1.975	0.264
H15	2.417	-1.283	-1.298
C16	1.916	0.215	0.199
H17	2.520	1.005	-0.236
H18	1.997	0.328	1.278

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	1.0865	1.0847	3.2905	4.4359	2.5474	2.7466	3.4858	1.5406	2.1480	3.9277	4.6853	4.3730	4.1830	2.5311	2.6329	2.8217
H2	1.0825		1.7536	1.7525	2.8551	4.0904	2.8009	3.0559	3.8113	2.1886	2.5102	4.7625	5.6148	5.1018	4.8945	3.4888	3.6512	3.8106
H3	1.0865	1.7536		1.7555	3.7458	4.6931	2.8168	2.5809	3.7784	2.1760	3.0550	4.2751	4.9106	4.6345	4.7633	2.7819	2.9409	2.6375
H4	1.0847	1.7525	1.7555		4.2293	5.4388	3.4880	3.7582	4.3158	2.1713	2.4795	4.1376	4.7545	4.8061	4.2756	2.7571	2.4109	3.1821
S5	3.2905	2.8551	3.7458	4.2293		1.3523	1.8893	2.4504	2.4312	2.8266	2.9078	4.8075	5.8615	4.5626	4.8707	4.2246	4.9705	4.5475
H6	4.4359	4.0904	4.6931	5.4388	1.3523		2.4779	2.7515	2.6277	3.8207	4.0043	5.3653	6.3827	4.8551	5.5261	4.9994	5.8936	5.1583
C7	2.5474	2.8009	2.8168	3.4880	1.8893	2.4779		1.0802	1.0770	1.5387	2.1407	3.1642	4.1480	2.9295	3.5283	2.5379	3.4567	2.7324
H8	2.7466	3.0559	2.5809	3.7582	2.4504	2.7515	1.0802		1.7596	2.1696	3.0413	3.6621	4.4957	3.3696	4.2610	2.8570	3.7708	2.6232
H9	3.4858	3.8113	3.7784	4.3158	2.4312	2.6277	1.0770	1.7596		2.1728	2.5176	2.7882	3.7720	2.2451	3.1281	2.7268	3.7538	2.9718
C10	1.5406	2.1886	2.1760	2.1713	2.8266	3.8207	1.5387	2.1696	2.1728		1.0861	2.6033	3.5294	2.9320	2.8337	1.5479	2.1454	2.1656
H11	2.1480	2.5102	3.0550	2.4795	2.9078	4.0043	2.1407	3.0413	2.5176	1.0861		2.7519	3.7324	3.1592	2.5446	2.1466	2.5178	3.0416
C12	3.9277	4.7625	4.2751	4.1376	4.8075	5.3653	3.1642	3.6621	2.7882	2.6033	2.7519		1.0849	1.0841	1.0856	1.5387	2.1456	2.1626
H13	4.6853	5.6148	4.9106	4.7545	5.8615	6.3827	4.1480	4.4957	3.7720	3.5294	3.7324	1.0849		1.7472	1.7533	2.1707	2.4440	2.5130
H14	4.3730	5.1018	4.6345	4.8061	4.5626	4.8551	2.9295	3.3696	2.2451	2.9320	3.1592	1.0841	1.7472		1.7541	2.1932	3.0630	2.5160
H15	4.1830	4.8945	4.7633	4.2756	4.8707	5.5261	3.5283	4.2610	3.1281	2.8337	2.5446	1.0856	1.7533	1.7541		2.1767	2.5249	3.0672
C16	2.5311	3.4888	2.7819	2.7571	4.2246	4.9994	2.5379	2.8570	2.7268	1.5479	2.1466	1.5387	2.1707	2.1932	2.1767		1.0858	1.0877
H17	2.6329	3.6512	2.9409	2.4109	4.9705	5.8936	3.4567	3.7708	3.7538	2.1454	2.5178	2.1456	2.4440	3.0630	2.5249	1.0858		1.7393
H18	2.8217	3.8106	2.6375	3.1821	4.5475	5.1583	2.7324	2.6232	2.9718	2.1656	3.0416	2.1626	2.5130	2.5160	3.0672	1.0877	1.7393

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	111.637	C1	C10	H11	108.484
C1	C10	C16	110.071	H2	C1	H3	107.904
H2	C1	H4	107.925	H2	C1	C10	111.914
H3	C1	H4	107.904	H3	C1	C10	110.661
H4	C1	C10	110.389	S5	C7	H8	108.097
S5	C7	H9	106.875	S5	C7	C10	110.670
H6	S5	C7	98.344	C7	C10	H11	108.040
C7	C10	C16	110.612	H8	C7	H9	109.313
H8	C7	C10	110.660	H9	C7	C10	111.103
C10	C16	C12	114.999	C10	C16	H17	107.806
C10	C16	H18	109.258	H11	C10	C16	107.875
C12	C16	H17	108.441	C12	C16	H18	109.656
H13	C12	H14	107.322	H13	C12	H15	107.758
H13	C12	C16	110.460	H14	C12	H15	107.890
H14	C12	C16	112.322	H15	C12	C16	110.901
H17	C16	H18	106.310

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.582
2	H	0.205
3	H	0.163
4	H	0.177
5	S	-0.058
6	H	0.073
7	C	-0.624
8	H	0.212
9	H	0.235
10	C	0.033
11	H	0.178
12	C	-0.585
13	H	0.185
14	H	0.170
15	H	0.174
16	C	-0.282
17	H	0.171
18	H	0.153

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

	x	y	z	Total
	1.678	-0.721	1.150	2.158
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.144	2.544	-2.592
y	2.544	-47.380	-1.754
z	-2.592	-1.754	-48.360

Traceless
	x	y	z
x	-3.275	2.544	-2.592
y	2.544	2.372	-1.754
z	-2.592	-1.754	0.902

Polar
3z²-r²	1.804
x²-y²	-3.765
xy	2.544
xz	-2.592
yz	-1.754

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

	x	y	z
x	11.952	0.475	0.367
y	0.475	9.180	-0.521
z	0.367	-0.521	8.075

<r²> (average value of r²) Å²

<r²>	293.263
(<r²>)^1/2	17.125

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

using model chemistry: HF/SDD

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/SDD

States and conformations

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