CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-596.020044
Energy at 298.15K	-596.032823
Nuclear repulsion energy	304.318095

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3013	19.71
2	A	3103	2999	36.50
3	A	3093	2989	76.96
4	A	3089	2985	66.02
5	A	3086	2982	9.58
6	A	3051	2949	31.63
7	A	3043	2940	14.30
8	A	3030	2928	36.16
9	A	3028	2926	32.08
10	A	3014	2913	20.02
11	A	3006	2904	3.02
12	A	2626	2538	17.67
13	A	1528	1477	11.70
14	A	1521	1470	15.40
15	A	1519	1468	2.81
16	A	1517	1466	0.30
17	A	1503	1452	2.93
18	A	1495	1445	6.46
19	A	1432	1384	10.19
20	A	1430	1382	4.01
21	A	1399	1352	3.26
22	A	1385	1339	2.02
23	A	1343	1297	0.50
24	A	1325	1281	19.13
25	A	1292	1248	8.17
26	A	1241	1200	8.66
27	A	1183	1143	0.61
28	A	1150	1111	3.72
29	A	1095	1058	3.29
30	A	1042	1007	1.06
31	A	1033	998	2.24
32	A	989	956	6.04
33	A	943	911	0.70
34	A	898	868	4.02
35	A	876	846	2.08
36	A	804	777	0.89
37	A	775	749	8.20
38	A	714	690	1.87
39	A	458	443	0.25
40	A	399	386	0.10
41	A	381	368	1.32
42	A	252	244	0.10
43	A	241	233	0.37
44	A	206	199	0.07
45	A	200	193	1.58
46	A	154	149	18.53
47	A	94	91	0.66
48	A	62	60	7.30

Unscaled Zero Point Vibrational Energy (zpe) 35084.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 33902.1 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/6-311G*

A	B	C
0.14759	0.04959	0.03969

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.026	1.913	0.001
H2	-0.991	2.117	-0.341
H3	0.071	2.163	1.067
H4	0.695	2.596	-0.529
S5	-2.228	-0.406	-0.166
H6	-2.694	-1.514	0.452
C7	-0.496	-0.531	0.479
H8	-0.504	-0.326	1.553
H9	-0.162	-1.556	0.322
C10	0.438	0.454	-0.238
H11	0.373	0.250	-1.315
C12	2.515	-1.112	-0.208
H13	3.579	-1.144	0.042
H14	2.044	-1.957	0.301
H15	2.426	-1.284	-1.285
C16	1.904	0.234	0.193
H17	2.504	1.037	-0.250
H18	1.984	0.369	1.279

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0921	1.0953	1.0935	3.2385	4.3985	2.5439	2.7752	3.4883	1.5346	2.1493	3.9231	4.6873	4.3743	4.1995	2.5261	2.6404	2.8021
H2	1.0921		1.7635	1.7631	2.8153	4.0880	2.8149	3.1289	3.8225	2.1946	2.5090	4.7683	5.6271	5.1198	4.9126	3.4941	3.6593	3.8118
H3	1.0953	1.7635		1.7669	3.6618	4.6421	2.8152	2.6011	3.7999	2.1815	3.0703	4.2812	4.9293	4.6318	4.7921	2.8011	2.9872	2.6319
H4	1.0935	1.7631	1.7669		4.2063	5.4171	3.4947	3.7831	4.3241	2.1773	2.4962	4.1437	4.7576	4.8207	4.3160	2.7502	2.4049	3.1453
S5	3.2385	2.8153	3.6618	4.2063		1.3515	1.8525	2.4362	2.4144	2.8024	2.9180	4.7959	5.8579	4.5685	4.8668	4.1966	4.9481	4.5203
H6	4.3985	4.0880	4.6421	5.4171	1.3515		2.4080	2.7241	2.5354	3.7627	3.9541	5.2660	6.2974	4.7603	5.4113	4.9254	5.8325	5.1101
C7	2.5439	2.8149	2.8152	3.4947	1.8525	2.4080		1.0932	1.0893	1.5349	2.1404	3.1429	4.1445	2.9182	3.4955	2.5348	3.4625	2.7570
H8	2.7752	3.1289	2.6011	3.7831	2.4362	2.7241	1.0932		1.7724	2.1686	3.0535	3.5821	4.4298	3.2732	4.1898	2.8211	3.7622	2.5975
H9	3.4883	3.8225	3.7999	4.3241	2.4144	2.5354	1.0893	1.7724		2.1708	2.4951	2.7650	3.7743	2.2418	3.0587	2.7359	3.7623	3.0370
C10	1.5346	2.1946	2.1815	2.1773	2.8024	3.7627	1.5349	2.1686	2.1708		1.0982	2.6018	3.5356	2.9464	2.8409	1.5436	2.1468	2.1680
H11	2.1493	2.5090	3.0703	2.4962	2.9180	3.9541	2.1404	3.0535	2.4951	1.0982		2.7697	3.7503	3.2050	2.5632	2.1489	2.5094	3.0564
C12	3.9231	4.7683	4.2812	4.1437	4.7959	5.2660	3.1429	3.5821	2.7650	2.6018	2.7697		1.0934	1.0931	1.0946	1.5317	2.1492	2.1648
H13	4.6873	5.6271	4.9293	4.7576	5.8579	6.2974	4.1445	4.4298	3.7743	3.5356	3.7503	1.0934		1.7569	1.7635	2.1745	2.4486	2.5227
H14	4.3743	5.1198	4.6318	4.8207	4.5685	4.7603	2.9182	3.2732	2.2418	2.9464	3.2050	1.0931	1.7569		1.7649	2.1977	3.0783	2.5235
H15	4.1995	4.9126	4.7921	4.3160	4.8668	5.4113	3.4955	4.1898	3.0587	2.8409	2.5632	1.0946	1.7635	1.7649		2.1820	2.5424	3.0827
C16	2.5261	3.4941	2.8011	2.7502	4.1966	4.9254	2.5348	2.8211	2.7359	1.5436	2.1489	1.5317	2.1745	2.1977	2.1820		1.0959	1.0977
H17	2.6404	3.6593	2.9872	2.4049	4.9481	5.8325	3.4625	3.7622	3.7623	2.1468	2.5094	2.1492	2.4486	3.0783	2.5424	1.0959		1.7478
H18	2.8021	3.8118	2.6319	3.1453	4.5203	5.1101	2.7570	2.5975	3.0370	2.1680	3.0564	2.1648	2.5227	2.5235	3.0827	1.0977	1.7478

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	111.942	C1	C10	H11	108.304
C1	C10	C16	110.303	H2	C1	H3	107.451
H2	C1	H4	107.545	H2	C1	C10	112.236
H3	C1	H4	107.651	H3	C1	C10	110.990
H4	C1	C10	110.764	S5	C7	H8	108.842
S5	C7	H9	107.463	S5	C7	C10	111.304
H6	S5	C7	96.192	C7	C10	H11	107.600
C7	C10	C16	110.850	H8	C7	H9	108.599
H8	C7	C10	110.069	H9	C7	C10	110.480
C10	C16	C12	115.568	C10	C16	H17	107.636
C10	C16	H18	109.166	H11	C10	C16	107.675
C12	C16	H17	108.621	C12	C16	H18	109.730
H13	C12	H14	106.938	H13	C12	H15	107.413
H13	C12	C16	110.756	H14	C12	H15	107.559
H14	C12	C16	112.638	H15	C12	C16	111.281
H17	C16	H18	105.639

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.609	-0.671
2	H	0.233	0.224
3	H	0.203	0.142
4	H	0.209	0.132
5	S	-0.110	-0.352
6	H	0.138	0.229
7	C	-0.549	-0.577
8	H	0.233	0.202
9	H	0.247	0.202
10	C	-0.232	0.553
11	H	0.213	-0.012
12	C	-0.620	-0.244
13	H	0.212	0.078
14	H	0.206	0.049
15	H	0.208	0.045
16	C	-0.388	-0.040
17	H	0.208	0.019
18	H	0.199	0.021

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

	x	y	z	Total
	1.505	-0.654	0.833	1.840
CHELPG
AIM
ESP	1.475	-0.686	0.856	1.838

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.844	2.480	-1.699
y	2.480	-47.175	-1.920
z	-1.699	-1.920	-49.012

Traceless
	x	y	z
x	-2.751	2.480	-1.699
y	2.480	2.753	-1.920
z	-1.699	-1.920	-0.003

Polar
3z²-r²	-0.006
x²-y²	-3.669
xy	2.480
xz	-1.699
yz	-1.920

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

	x	y	z
x	13.387	0.317	0.282
y	0.317	10.780	-0.340
z	0.282	-0.340	9.259

<r²> (average value of r²) Å²

<r²>	290.728
(<r²>)^1/2	17.051

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

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

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