CCCBDB calculation results Page

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

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-593.913853
Energy at 298.15K	-593.927038
Nuclear repulsion energy	305.550742

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	2976	21.17
2	A	3241	2945	42.67
3	A	3229	2933	114.34
4	A	3220	2925	79.35
5	A	3217	2923	14.60
6	A	3204	2911	20.64
7	A	3183	2891	13.99
8	A	3162	2872	17.39
9	A	3161	2872	70.25
10	A	3155	2866	3.59
11	A	3145	2858	11.92
12	A	2866	2604	8.25
13	A	1626	1478	7.94
14	A	1621	1473	7.11
15	A	1619	1471	3.92
16	A	1616	1469	1.72
17	A	1610	1463	4.18
18	A	1602	1455	5.66
19	A	1544	1403	3.06
20	A	1541	1400	7.06
21	A	1514	1375	2.33
22	A	1504	1367	3.17
23	A	1445	1313	0.92
24	A	1426	1296	24.87
25	A	1389	1261	6.91
26	A	1335	1213	8.43
27	A	1273	1156	1.31
28	A	1237	1124	3.78
29	A	1180	1072	2.75
30	A	1113	1011	1.57
31	A	1101	1000	1.51
32	A	1059	962	3.46
33	A	1009	917	1.29
34	A	971	882	3.35
35	A	936	850	1.85
36	A	859	781	0.33
37	A	836	760	8.14
38	A	765	695	2.55
39	A	487	443	0.18
40	A	424	385	0.31
41	A	407	370	1.15
42	A	276	251	0.16
43	A	258	234	0.48
44	A	225	204	0.09
45	A	215	195	1.65
46	A	164	149	18.71
47	A	96	87	0.97
48	A	48	43	9.69

Unscaled Zero Point Vibrational Energy (zpe) 37194.1 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 33790.9 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/6-311G**

A	B	C
0.14703	0.05001	0.04001

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

Geometric Data calculated at HF/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.053	1.919	-0.009
H2	-0.958	2.130	-0.339
H3	0.118	2.179	1.045
H4	0.723	2.575	-0.555
S5	-2.216	-0.411	-0.177
H6	-2.726	-1.435	0.502
C7	-0.514	-0.504	0.499
H8	-0.543	-0.261	1.555
H9	-0.179	-1.524	0.388
C10	0.437	0.453	-0.233
H11	0.369	0.241	-1.298
C12	2.496	-1.127	-0.217
H13	3.549	-1.167	0.045
H14	2.012	-1.968	0.267
H15	2.417	-1.271	-1.291
C16	1.894	0.216	0.202
H17	2.501	1.010	-0.225
H18	1.969	0.328	1.283

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0840	1.0878	1.0858	3.2566	4.3858	2.5394	2.7484	3.4740	1.5322	2.1399	3.9102	4.6639	4.3620	4.1728	2.5176	2.6207	2.8058
H2	1.0840		1.7541	1.7526	2.8404	4.0679	2.7995	3.0787	3.8067	2.1844	2.5000	4.7488	5.5975	5.0976	4.8853	3.4777	3.6378	3.8007
H3	1.0878	1.7541		1.7567	3.6944	4.6309	2.8096	2.5787	3.7728	2.1712	3.0516	4.2633	4.8959	4.6251	4.7591	2.7787	2.9428	2.6283
H4	1.0858	1.7526	1.7567		4.2075	5.3947	3.4816	3.7552	4.3025	2.1658	2.4755	4.1184	4.7277	4.7940	4.2668	2.7411	2.3916	3.1595
S5	3.2566	2.8404	3.6944	4.2075		1.3304	1.8339	2.4124	2.3889	2.7911	2.8921	4.7661	5.8185	4.5272	4.8425	4.1752	4.9270	4.4932
H6	4.3858	4.0679	4.6309	5.3947	1.3304		2.4005	2.6930	2.5509	3.7566	3.9533	5.2801	6.2971	4.7732	5.4494	4.9156	5.8166	5.0752
C7	2.5394	2.7995	2.8096	3.4816	1.8339	2.4005		1.0839	1.0797	1.5344	2.1360	3.1555	4.1413	2.9285	3.5190	2.5306	3.4504	2.7328
H8	2.7484	3.0787	2.5787	3.7552	2.4124	2.6930	1.0839		1.7577	2.1599	3.0369	3.6225	4.4546	3.3313	4.2288	2.8279	3.7484	2.5939
H9	3.4740	3.8067	3.7728	4.3025	2.3889	2.5509	1.0797	1.7577		2.1621	2.5018	2.7712	3.7608	2.2386	3.1025	2.7132	3.7395	2.9741
C10	1.5322	2.1844	2.1712	2.1658	2.7911	3.7566	1.5344	2.1599	2.1621		1.0888	2.5948	3.5191	2.9311	2.8307	1.5390	2.1379	2.1583
H11	2.1399	2.5000	3.0516	2.4755	2.8921	3.9533	2.1360	3.0369	2.5018	1.0888		2.7501	3.7282	3.1672	2.5459	2.1401	2.5084	3.0384
C12	3.9102	4.7488	4.2633	4.1184	4.7661	5.2801	3.1555	3.6225	2.7712	2.5948	2.7501		1.0859	1.0852	1.0869	1.5295	2.1369	2.1553
H13	4.6639	5.5975	4.8959	4.7277	5.8185	6.2971	4.1413	4.4546	3.7608	3.5191	3.7282	1.0859		1.7477	1.7542	2.1621	2.4314	2.5034
H14	4.3620	5.0976	4.6251	4.7940	4.5272	4.7732	2.9285	3.3313	2.2386	2.9311	3.1672	1.0852	1.7477		1.7554	2.1882	3.0585	2.5114
H15	4.1728	4.8853	4.7591	4.2668	4.8425	5.4494	3.5190	4.2288	3.1025	2.8307	2.5459	1.0869	1.7542	1.7554		2.1713	2.5196	3.0639
C16	2.5176	3.4777	2.7787	2.7411	4.1752	4.9156	2.5306	2.8279	2.7132	1.5390	2.1401	1.5295	2.1621	2.1882	2.1713		1.0872	1.0894
H17	2.6207	3.6378	2.9428	2.3916	4.9270	5.8166	3.4504	3.7484	3.7395	2.1379	2.5084	2.1369	2.4314	3.0585	2.5196	1.0872		1.7389
H18	2.8058	3.8007	2.6283	3.1595	4.4932	5.0752	2.7328	2.5939	2.9741	2.1583	3.0384	2.1553	2.5034	2.5114	3.0639	1.0894	1.7389

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	111.805	C1	C10	H11	108.272
C1	C10	C16	110.118	H2	C1	H3	107.738
H2	C1	H4	107.751	H2	C1	C10	112.079
H3	C1	H4	107.844	H3	C1	C10	110.788
H4	C1	C10	110.478	S5	C7	H8	108.810
S5	C7	H9	107.304	S5	C7	C10	111.613
H6	S5	C7	97.411	C7	C10	H11	107.820
C7	C10	C16	110.853	H8	C7	H9	108.659
H8	C7	C10	109.976	H9	C7	C10	110.390
C10	C16	C12	115.476	C10	C16	H17	107.748
C10	C16	H18	109.208	H11	C10	C16	107.828
C12	C16	H17	108.312	C12	C16	H18	109.616
H13	C12	H14	107.216	H13	C12	H15	107.675
H13	C12	C16	110.365	H14	C12	H15	107.828
H14	C12	C16	112.512	H15	C12	C16	111.041
H17	C16	H18	106.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	H	0.116
3	H	0.086
4	H	0.093
5	S	-0.037
6	H	0.044
7	C	-0.296
8	H	0.130
9	H	0.141
10	C	-0.228
11	H	0.115
12	C	-0.224
13	H	0.095
14	H	0.085
15	H	0.090
16	C	-0.189
17	H	0.097
18	H	0.091

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

	x	y	z	Total
	1.528	-0.608	0.963	1.906
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.795	2.402	-2.061
y	2.402	-47.340	-1.988
z	-2.061	-1.988	-48.653

Traceless
	x	y	z
x	-2.799	2.402	-2.061
y	2.402	2.385	-1.988
z	-2.061	-1.988	0.414

Polar
3z²-r²	0.829
x²-y²	-3.456
xy	2.402
xz	-2.061
yz	-1.988

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

	x	y	z
x	12.630	0.310	0.274
y	0.310	10.200	-0.304
z	0.274	-0.304	8.981

<r²> (average value of r²) Å²

<r²>	288.919
(<r²>)^1/2	16.998

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

using model chemistry: HF/6-311G**

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/6-311G**

States and conformations

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