CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31+G**

	hartrees
Energy at 0K	-595.811430
Energy at 298.15K	-595.823993
Nuclear repulsion energy	301.067165

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3046	3030	16.22
2	A	3035	3019	32.74
3	A	3025	3009	60.65
4	A	3020	3004	58.49
5	A	3017	3001	15.16
6	A	2978	2963	30.91
7	A	2971	2955	16.09
8	A	2959	2944	33.10
9	A	2957	2941	40.37
10	A	2940	2924	29.32
11	A	2931	2916	3.05
12	A	2595	2582	17.45
13	A	1475	1468	9.28
14	A	1469	1462	14.80
15	A	1468	1460	1.87
16	A	1467	1459	0.08
17	A	1454	1446	1.99
18	A	1446	1438	5.72
19	A	1382	1375	8.47
20	A	1380	1373	1.67
21	A	1345	1337	3.99
22	A	1329	1322	1.81
23	A	1294	1287	2.48
24	A	1273	1267	16.49
25	A	1240	1233	11.80
26	A	1194	1188	7.32
27	A	1138	1132	0.63
28	A	1106	1100	3.50
29	A	1048	1043	1.62
30	A	999	994	1.07
31	A	993	987	1.75
32	A	956	951	5.61
33	A	906	901	0.36
34	A	864	859	3.28
35	A	842	838	0.84
36	A	779	775	1.29
37	A	740	736	7.60
38	A	679	676	2.77
39	A	444	441	0.16
40	A	384	382	0.11
41	A	368	366	1.40
42	A	245	244	0.00
43	A	230	228	0.62
44	A	201	200	0.20
45	A	191	190	1.39
46	A	154	153	15.69
47	A	95	95	0.14
48	A	68	67	5.70

Unscaled Zero Point Vibrational Energy (zpe) 34059.3 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 33878.8 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/6-31+G**

A	B	C
0.14431	0.04839	0.03881

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

Geometric Data calculated at BLYP/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.040	1.936	-0.008
H2	-0.988	2.138	-0.345
H3	0.099	2.200	1.063
H4	0.714	2.611	-0.560
S5	-2.257	-0.410	-0.172
H6	-2.722	-1.528	0.448
C7	-0.505	-0.522	0.500
H8	-0.527	-0.292	1.578
H9	-0.170	-1.560	0.367
C10	0.445	0.457	-0.233
H11	0.378	0.240	-1.317
C12	2.542	-1.128	-0.221
H13	3.609	-1.170	0.053
H14	2.048	-1.987	0.262
H15	2.472	-1.272	-1.313
C16	1.924	0.225	0.203
H17	2.531	1.040	-0.230
H18	1.999	0.341	1.301

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1012	1.1045	1.1026	3.2879	4.4533	2.5681	2.7927	3.5214	1.5493	2.1684	3.9607	4.7313	4.4145	4.2313	2.5531	2.6555	2.8448
H2	1.1012		1.7800	1.7804	2.8520	4.1316	2.8323	3.1330	3.8532	2.2117	2.5326	4.8107	5.6778	5.1575	4.9536	3.5271	3.6879	3.8552
H3	1.1045	1.7800		1.7831	3.7277	4.7154	2.8449	2.6211	3.8332	2.1996	3.0956	4.3231	4.9696	4.6871	4.8301	2.8231	2.9877	2.6687
H4	1.1026	1.7804	1.7831		4.2560	5.4732	3.5254	3.8133	4.3631	2.1956	2.5117	4.1757	4.8017	4.8577	4.3287	2.7823	2.4240	3.2044
S5	3.2879	2.8520	3.7277	4.2560		1.3598	1.8800	2.4643	2.4432	2.8387	2.9464	4.8527	5.9195	4.6053	4.9407	4.2454	5.0031	4.5665
H6	4.4533	4.1316	4.7154	5.4732	1.3598		2.4347	2.7607	2.5537	3.7989	3.9817	5.3211	6.3530	4.7954	5.4903	4.9709	5.8856	5.1484
C7	2.5681	2.8323	2.8449	3.5254	1.8800	2.4347		1.1026	1.0986	1.5488	2.1595	3.1892	4.1887	2.9531	3.5655	2.5581	3.4912	2.7673
H8	2.7927	3.1330	2.6211	3.8133	2.4643	2.7607	1.1026		1.7894	2.1878	3.0797	3.6540	4.4945	3.3516	4.2792	2.8568	3.7935	2.6186
H9	3.5214	3.8532	3.8332	4.3631	2.4432	2.5537	1.0986	1.7894		2.1918	2.5247	2.8078	3.8114	2.2608	3.1435	2.7552	3.7954	3.0313
C10	1.5493	2.2117	2.1996	2.1956	2.8387	3.7989	1.5488	2.1878	2.1918		1.1072	2.6285	3.5695	2.9643	2.8748	1.5592	2.1656	2.1872
H11	2.1684	2.5326	3.0956	2.5117	2.9464	3.9817	2.1595	3.0797	2.5247	1.1072		2.7845	3.7820	3.2001	2.5826	2.1676	2.5403	3.0810
C12	3.9607	4.8107	4.3231	4.1757	4.8527	5.3211	3.1892	3.6540	2.8078	2.6285	2.7845		1.1025	1.1023	1.1037	1.5463	2.1681	2.1839
H13	4.7313	5.6778	4.9696	4.8017	5.9195	6.3530	4.1887	4.4945	3.8114	3.5695	3.7820	1.1025		1.7739	1.7802	2.1929	2.4758	2.5365
H14	4.4145	5.1575	4.6871	4.8577	4.6053	4.7954	2.9531	3.3516	2.2608	2.9643	3.2001	1.1023	1.7739		1.7809	2.2156	3.1044	2.5497
H15	4.2313	4.9536	4.8301	4.3287	4.9407	5.4903	3.5655	4.2792	3.1435	2.8748	2.5826	1.1037	1.7802	1.7809		2.1997	2.5539	3.1080
C16	2.5531	3.5271	2.8231	2.7823	4.2454	4.9709	2.5581	2.8568	2.7552	1.5592	2.1676	1.5463	2.1929	2.2156	2.1997		1.1051	1.1069
H17	2.6555	3.6879	2.9877	2.4240	5.0031	5.8856	3.4912	3.7935	3.7954	2.1656	2.5403	2.1681	2.4758	3.1044	2.5539	1.1051		1.7652
H18	2.8448	3.8552	2.6687	3.2044	4.5665	5.1484	2.7673	2.6186	3.0313	2.1872	3.0810	2.1839	2.5365	2.5497	3.1080	1.1069	1.7652

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	111.973	C1	C10	H11	108.273
C1	C10	C16	110.438	H2	C1	H3	107.611
H2	C1	H4	107.777	H2	C1	C10	112.007
H3	C1	H4	107.786	H3	C1	C10	110.844
H4	C1	C10	110.645	S5	C7	H8	108.606
S5	C7	H9	107.292	S5	C7	C10	111.403
H6	S5	C7	96.109	C7	C10	H11	107.629
C7	C10	C16	110.791	H8	C7	H9	108.764
H8	C7	C10	110.069	H9	C7	C10	110.617
C10	C16	C12	115.650	C10	C16	H17	107.526
C10	C16	H18	109.069	H11	C10	C16	107.561
C12	C16	H17	108.568	C12	C16	H18	109.687
H13	C12	H14	107.134	H13	C12	H15	107.591
H13	C12	C16	110.645	H14	C12	H15	107.666
H14	C12	C16	112.466	H15	C12	C16	111.117
H17	C16	H18	105.879

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.593
2	H	0.154
3	H	0.144
4	H	0.140
5	S	-0.047
6	H	0.061
7	C	-0.583
8	H	0.175
9	H	0.168
10	C	0.315
11	H	0.132
12	C	-0.587
13	H	0.144
14	H	0.138
15	H	0.147
16	C	-0.173
17	H	0.133
18	H	0.132

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

	x	y	z	Total
	1.498	-0.612	0.802	1.806
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.366	2.268	-1.667
y	2.268	-47.637	-1.872
z	-1.667	-1.872	-49.419

Traceless
	x	y	z
x	-2.838	2.268	-1.667
y	2.268	2.755	-1.872
z	-1.667	-1.872	0.083

Polar
3z²-r²	0.165
x²-y²	-3.729
xy	2.268
xz	-1.667
yz	-1.872

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	296.981
(<r²>)^1/2	17.233

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

using model chemistry: BLYP/6-31+G**

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: BLYP/6-31+G**

States and conformations

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