CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-595.893094
Energy at 298.15K	-595.905723
Nuclear repulsion energy	301.254438

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3042	28.41
2	A	3136	3015	43.19
3	A	3127	3006	107.48
4	A	3123	3002	64.13
5	A	3118	2997	19.12
6	A	3085	2966	28.38
7	A	3075	2956	13.91
8	A	3041	2924	36.60
9	A	3036	2919	15.09
10	A	3033	2916	42.63
11	A	3025	2907	19.51
12	A	2492	2396	41.22
13	A	1531	1472	15.13
14	A	1524	1465	20.30
15	A	1522	1463	2.76
16	A	1522	1463	8.12
17	A	1512	1454	3.11
18	A	1495	1437	7.31
19	A	1440	1384	23.82
20	A	1439	1383	6.77
21	A	1396	1342	2.18
22	A	1379	1325	1.64
23	A	1344	1292	0.49
24	A	1319	1268	13.35
25	A	1292	1242	2.87
26	A	1241	1193	4.75
27	A	1196	1150	0.90
28	A	1160	1115	2.96
29	A	1096	1054	1.43
30	A	1051	1010	0.66
31	A	1046	1005	5.69
32	A	997	958	12.84
33	A	942	905	0.65
34	A	894	860	6.83
35	A	874	841	1.22
36	A	807	776	2.76
37	A	767	738	12.59
38	A	689	662	4.81
39	A	456	438	0.35
40	A	390	375	0.20
41	A	376	361	1.25
42	A	246	237	0.11
43	A	230	221	1.24
44	A	197	189	1.15
45	A	194	186	0.97
46	A	137	132	19.90
47	A	91	87	0.98
48	A	53	50	10.25

Unscaled Zero Point Vibrational Energy (zpe) 35149.8 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 33789.5 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 B3LYP/SDD

A	B	C
0.14543	0.04836	0.03891

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.038	1.924	-0.008
H2	-0.997	2.111	-0.318
H3	0.123	2.193	1.055
H4	0.690	2.597	-0.580
S5	-2.260	-0.405	-0.176
H6	-2.752	-1.524	0.453
C7	-0.485	-0.523	0.517
H8	-0.520	-0.281	1.585
H9	-0.160	-1.558	0.387
C10	0.449	0.450	-0.232
H11	0.377	0.225	-1.308
C12	2.536	-1.124	-0.225
H13	3.601	-1.170	0.035
H14	2.042	-1.973	0.265
H15	2.450	-1.268	-1.311
C16	1.926	0.230	0.200
H17	2.528	1.041	-0.238
H18	2.004	0.346	1.293

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0964	1.0996	1.0980	3.2764	4.4590	2.5565	2.7765	3.5095	1.5462	2.1657	3.9464	4.7193	4.3905	4.2074	2.5453	2.6517	2.8373
H2	1.0964		1.7739	1.7751	2.8191	4.1094	2.8100	3.0934	3.8286	2.2035	2.5344	4.7908	5.6598	5.1239	4.9277	3.5146	3.6844	3.8366
H3	1.0996	1.7739		1.7765	3.7348	4.7375	2.8347	2.6105	3.8202	2.1908	3.0853	4.2962	4.9441	4.6539	4.7944	2.7988	2.9629	2.6469
H4	1.0980	1.7751	1.7765		4.2287	5.4678	3.5097	3.7990	4.3497	2.1882	2.5008	4.1684	4.8004	4.8400	4.3092	2.7819	2.4321	3.2098
S5	3.2764	2.8191	3.7348	4.2287		1.3746	1.9093	2.4792	2.4616	2.8415	2.9384	4.8500	5.9152	4.6008	4.9212	4.2516	5.0020	4.5731
H6	4.4590	4.1094	4.7375	5.4678	1.3746		2.4785	2.7940	2.5932	3.8223	3.9939	5.3458	6.3766	4.8188	5.4985	5.0027	5.9100	5.1791
C7	2.5565	2.8100	2.8347	3.5097	1.9093	2.4785		1.0956	1.0927	1.5428	2.1526	3.1683	4.1655	2.9249	3.5371	2.5464	3.4774	2.7489
H8	2.7765	3.0934	2.6105	3.7990	2.4792	2.7940	1.0956		1.7874	2.1851	3.0708	3.6501	4.4918	3.3421	4.2637	2.8571	3.7891	2.6173
H9	3.5095	3.8286	3.8202	4.3497	2.4616	2.5932	1.0927	1.7874		2.1876	2.5182	2.7979	3.7972	2.2441	3.1267	2.7538	3.7900	3.0213
C10	1.5462	2.2035	2.1908	2.1882	2.8415	3.8223	1.5428	2.1851	2.1876		1.1014	2.6140	3.5547	2.9424	2.8495	1.5555	2.1612	2.1814
H11	2.1657	2.5344	3.0853	2.5008	2.9384	3.9939	2.1526	3.0708	2.5182	1.1014		2.7665	3.7615	3.1750	2.5547	2.1626	2.5369	3.0710
C12	3.9464	4.7908	4.2962	4.1684	4.8500	5.3458	3.1683	3.6501	2.7979	2.6140	2.7665		1.0979	1.0975	1.0988	1.5445	2.1645	2.1790
H13	4.7193	5.6598	4.9441	4.8004	5.9152	6.3766	4.1655	4.4918	3.7972	3.5547	3.7615	1.0979		1.7684	1.7743	2.1893	2.4729	2.5359
H14	4.3905	5.1239	4.6539	4.8400	4.6008	4.8188	2.9249	3.3421	2.2441	2.9424	3.1750	1.0975	1.7684		1.7740	2.2070	3.0935	2.5367
H15	4.2074	4.9277	4.7944	4.3092	4.9212	5.4985	3.5371	4.2637	3.1267	2.8495	2.5547	1.0988	1.7743	1.7740		2.1914	2.5470	3.0960
C16	2.5453	3.5146	2.7988	2.7819	4.2516	5.0027	2.5464	2.8571	2.7538	1.5555	2.1626	1.5445	2.1893	2.2070	2.1914		1.1002	1.1018
H17	2.6517	3.6844	2.9629	2.4321	5.0020	5.9100	3.4774	3.7891	3.7900	2.1612	2.5369	2.1645	2.4729	3.0935	2.5470	1.1002		1.7610
H18	2.8373	3.8366	2.6469	3.2098	4.5731	5.1791	2.7489	2.6173	3.0213	2.1814	3.0710	2.1790	2.5359	2.5367	3.0960	1.1018	1.7610

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	111.704	C1	C10	H11	108.599
C1	C10	C16	110.291	H2	C1	H3	107.760
H2	C1	H4	107.987	H2	C1	C10	111.862
H3	C1	H4	107.879	H3	C1	C10	110.656
H4	C1	C10	110.549	S5	C7	H8	108.111
S5	C7	H9	107.002	S5	C7	C10	110.343
H6	S5	C7	96.650	C7	C10	H11	107.826
C7	C10	C16	110.545	H8	C7	H9	109.536
H8	C7	C10	110.684	H9	C7	C10	111.052
C10	C16	C12	114.968	C10	C16	H17	107.710
C10	C16	H18	109.161	H11	C10	C16	107.742
C12	C16	H17	108.695	C12	C16	H18	109.720
H13	C12	H14	107.315	H13	C12	H15	107.748
H13	C12	C16	110.763	H14	C12	H15	107.744
H14	C12	C16	112.198	H15	C12	C16	110.880
H17	C16	H18	106.209

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.656
2	H	0.219
3	H	0.187
4	H	0.195
5	S	-0.042
6	H	0.079
7	C	-0.691
8	H	0.230
9	H	0.249
10	C	0.073
11	H	0.183
12	C	-0.656
13	H	0.201
14	H	0.194
15	H	0.197
16	C	-0.316
17	H	0.181
18	H	0.172

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

	x	y	z	Total
	1.551	-0.746	0.925	1.954
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.654	2.626	-1.926
y	2.626	-45.947	-1.604
z	-1.926	-1.604	-47.428

Traceless
	x	y	z
x	-2.966	2.626	-1.926
y	2.626	2.594	-1.604
z	-1.926	-1.604	0.372

Polar
3z²-r²	0.744
x²-y²	-3.706
xy	2.626
xz	-1.926
yz	-1.604

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

	x	y	z
x	12.386	0.398	0.369
y	0.398	9.757	-0.504
z	0.369	-0.504	8.171

<r²> (average value of r²) Å²

<r²>	295.214
(<r²>)^1/2	17.182

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

using model chemistry: B3LYP/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: B3LYP/SDD

States and conformations

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