CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-595.956257
Energy at 298.15K
HF Energy	-595.956257
Nuclear repulsion energy	301.682146

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2981	61.70
2	A'	3115	2979	73.50
3	A'	3089	2955	21.94
4	A'	3051	2918	27.16
5	A'	3040	2908	16.92
6	A'	3036	2904	7.46
7	A'	2712	2594	7.04
8	A'	1515	1449	9.13
9	A'	1511	1445	15.29
10	A'	1490	1425	0.45
11	A'	1484	1420	6.61
12	A'	1431	1369	8.71
13	A'	1397	1336	2.34
14	A'	1361	1302	20.93
15	A'	1275	1220	12.37
16	A'	1216	1163	2.60
17	A'	1154	1104	2.66
18	A'	1034	989	0.69
19	A'	994	951	2.24
20	A'	881	843	0.97
21	A'	792	758	1.92
22	A'	769	735	6.17
23	A'	537	514	0.80
24	A'	390	373	0.41
25	A'	257	246	1.08
26	A'	246	235	0.05
27	A'	187	179	1.94
28	A"	3149	3012	15.68
29	A"	3114	2979	15.58
30	A"	3108	2973	11.31
31	A"	3087	2952	13.49
32	A"	3036	2904	33.37
33	A"	1498	1433	1.23
34	A"	1491	1426	0.66
35	A"	1415	1354	13.95
36	A"	1377	1317	0.11
37	A"	1324	1266	0.00
38	A"	1223	1170	4.32
39	A"	1110	1061	0.70
40	A"	986	943	0.29
41	A"	959	917	1.51
42	A"	934	894	0.05
43	A"	768	735	4.30
44	A"	372	356	0.01
45	A"	229	219	0.00
46	A"	99	95	1.18
47	A"	75	72	0.87
48	A"	122i	116i	25.34

Unscaled Zero Point Vibrational Energy (zpe) 35156.0 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 33626.7 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 wB97X-D/6-311G**

A	B	C
0.19816	0.04005	0.03739

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.609	-0.464	0.000
H2	2.545	0.108	0.000
S3	-2.137	1.401	0.000
H4	-3.257	0.659	0.000
C5	-0.936	0.017	0.000
C6	0.482	0.586	0.000
C7	1.609	-1.330	1.263
C8	1.609	-1.330	-1.263
H9	-1.108	-0.593	0.887
H10	-1.108	-0.593	-0.887
H11	0.601	1.231	-0.878
H12	0.601	1.231	0.878
H13	2.500	-1.962	-1.298
H14	2.500	-1.962	1.298
H15	0.740	-1.994	1.294
H16	0.740	-1.994	-1.294
H17	1.596	-0.716	2.168
H18	1.596	-0.716	-2.168

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0968	4.1847	4.9934	2.5898	1.5407	1.5312	1.5312	2.8608	2.8608	2.1588	2.1588	2.1738	2.1738	2.1841	2.1841	2.1827	2.1827
H2	1.0968		4.8568	5.8273	3.4815	2.1174	2.1305	2.1305	3.8234	3.8234	2.4104	2.4104	2.4446	2.4446	3.0580	3.0580	2.5058	2.5058
S3	4.1847	4.8568		1.3437	1.8330	2.7427	4.8049	4.8049	2.4136	2.4136	2.8802	2.8802	5.8741	5.8741	4.6345	4.6345	4.8084	4.8084
H4	4.9934	5.8273	1.3437		2.4080	3.7392	5.4058	5.4058	2.6405	2.6405	3.9973	3.9973	6.4574	6.4574	4.9680	4.9680	5.4901	5.4901
C5	2.5898	3.4815	1.8330	2.4080		1.5277	3.1439	3.1439	1.0905	1.0905	2.1462	2.1462	4.1725	4.1725	2.9198	2.9198	3.4130	3.4130
C6	1.5407	2.1174	2.7427	3.7392	1.5277		2.5569	2.5569	2.1692	2.1692	1.0958	1.0958	3.5009	3.5009	2.8981	2.8981	2.7638	2.7638
C7	1.5312	2.1305	4.8049	5.4058	3.1439	2.5569		2.5256	2.8397	3.5420	3.4869	2.7790	2.7847	1.0935	1.0943	2.7807	1.0940	3.4854
C8	1.5312	2.1305	4.8049	5.4058	3.1439	2.5569	2.5256		3.5420	2.8397	2.7790	3.4869	1.0935	2.7847	2.7807	1.0943	3.4854	1.0940
H9	2.8608	3.8234	2.4136	2.6405	1.0905	2.1692	2.8397	3.5420		1.7746	3.0600	2.4994	4.4350	3.8809	2.3538	3.1831	2.9945	4.0819
H10	2.8608	3.8234	2.4136	2.6405	1.0905	2.1692	3.5420	2.8397	1.7746		2.4994	3.0600	3.8809	4.4350	3.1831	2.3538	4.0819	2.9945
H11	2.1588	2.4104	2.8802	3.9973	2.1462	1.0958	3.4869	2.7790	3.0600	2.4994		1.7564	3.7393	4.3062	3.8907	3.2547	3.7498	2.5387
H12	2.1588	2.4104	2.8802	3.9973	2.1462	1.0958	2.7790	3.4869	2.4994	3.0600	1.7564		4.3062	3.7393	3.2547	3.8907	2.5387	3.7498
H13	2.1738	2.4446	5.8741	6.4574	4.1725	3.5009	2.7847	1.0935	4.4350	3.8809	3.7393	4.3062		2.5969	3.1337	1.7608	3.7931	1.7683
H14	2.1738	2.4446	5.8741	6.4574	4.1725	3.5009	1.0935	2.7847	3.8809	4.4350	4.3062	3.7393	2.5969		1.7608	3.1337	1.7683	3.7931
H15	2.1841	3.0580	4.6345	4.9680	2.9198	2.8981	1.0943	2.7807	2.3538	3.1831	3.8907	3.2547	3.1337	1.7608		2.5875	1.7697	3.7883
H16	2.1841	3.0580	4.6345	4.9680	2.9198	2.8981	2.7807	1.0943	3.1831	2.3538	3.2547	3.8907	1.7608	3.1337	2.5875		3.7883	1.7697
H17	2.1827	2.5058	4.8084	5.4901	3.4130	2.7638	1.0940	3.4854	2.9945	4.0819	3.7498	2.5387	3.7931	1.7683	1.7697	3.7883		4.3361
H18	2.1827	2.5058	4.8084	5.4901	3.4130	2.7638	3.4854	1.0940	4.0819	2.9945	2.5387	3.7498	1.7683	3.7931	3.7883	1.7697	4.3361

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	115.133	C1	C6	H11	108.758
C1	C6	H12	108.758	C1	C7	H14	110.731
C1	C7	H15	111.503	C1	C7	H17	111.407
C1	C8	H13	110.731	C1	C8	H16	111.503
C1	C8	H18	111.407	H2	C1	C6	105.564
H2	C1	C7	107.167	H2	C1	C8	107.167
S3	C5	C6	109.059	S3	C5	H9	108.620
S3	C5	H10	108.620	H4	S3	C5	97.382
C5	C6	H11	108.664	C5	C6	H12	108.664
C6	C1	C7	112.679	C6	C1	C8	112.679
C6	C5	H9	110.788	C6	C5	H10	110.788
C7	C1	C8	111.117	H9	C5	H10	108.910
H11	C6	H12	106.526	H13	C8	H16	107.193
H13	C8	H18	107.882	H14	C7	H15	107.193
H14	C7	H17	107.882	H15	C7	H17	107.942
H16	C8	H18	107.942

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	H	0.132
3	S	-0.042
4	H	0.070
5	C	-0.396
6	C	-0.247
7	C	-0.304
8	C	-0.304
9	H	0.165
10	H	0.165
11	H	0.142
12	H	0.142
13	H	0.121
14	H	0.121
15	H	0.111
16	H	0.111
17	H	0.121
18	H	0.121

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

	x	y	z	Total
	0.744	-1.722	0.000	1.876
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.639	3.749	0.000
y	3.749	-51.057	0.000
z	0.000	0.000	-49.504

Traceless
	x	y	z
x	4.641	3.749	0.000
y	3.749	-3.486	0.000
z	0.000	0.000	-1.155

Polar
3z²-r²	-2.311
x²-y²	5.418
xy	3.749
xz	0.000
yz	0.000

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

	x	y	z
x	12.682	-1.619	0.000
y	-1.619	11.011	0.000
z	0.000	0.000	9.698

<r²> (average value of r²) Å²

<r²>	309.266
(<r²>)^1/2	17.586

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: wB97X-D/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, 3-methyl-)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)