CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-595.876687
Energy at 298.15K	-595.889503
Nuclear repulsion energy	297.224172

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3115	2997	80.66
2	A'	3114	2996	67.01
3	A'	3100	2982	18.92
4	A'	3043	2928	6.25
5	A'	3038	2922	34.28
6	A'	3011	2896	18.01
7	A'	2502	2407	59.22
8	A'	1556	1497	14.06
9	A'	1551	1492	7.25
10	A'	1541	1482	0.48
11	A'	1529	1471	8.81
12	A'	1466	1410	7.25
13	A'	1427	1372	0.25
14	A'	1361	1309	28.10
15	A'	1296	1247	13.81
16	A'	1229	1183	4.35
17	A'	1171	1126	3.59
18	A'	1029	990	0.55
19	A'	986	949	2.10
20	A'	844	812	1.65
21	A'	770	740	2.89
22	A'	712	685	12.90
23	A'	524	504	0.69
24	A'	386	372	0.78
25	A'	249	240	2.05
26	A'	242	232	0.92
27	A'	181	174	2.43
28	A"	3166	3046	19.40
29	A"	3112	2993	21.84
30	A"	3105	2987	7.77
31	A"	3080	2963	15.43
32	A"	3034	2919	34.89
33	A"	1543	1484	1.63
34	A"	1533	1474	0.70
35	A"	1448	1393	8.45
36	A"	1400	1347	4.62
37	A"	1345	1294	0.01
38	A"	1239	1192	2.67
39	A"	1113	1071	0.01
40	A"	995	957	0.45
41	A"	984	947	0.92
42	A"	949	913	0.20
43	A"	793	763	3.68
44	A"	373	359	0.00
45	A"	237	228	0.04
46	A"	153	148	19.97
47	A"	99	95	3.34
48	A"	54	52	9.81

Unscaled Zero Point Vibrational Energy (zpe) 35362.8 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 34019.0 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/6-31G

A	B	C
0.19542	0.03849	0.03596

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.553	0.696	0.000
H2	1.891	1.744	0.000
S3	-2.593	-0.317	0.000
H4	-2.962	-1.647	0.000
C5	-0.697	-0.602	0.000
C6	0.000	0.761	0.000
C7	2.116	0.032	1.273
C8	2.116	0.032	-1.273
H9	-0.453	-1.183	0.892
H10	-0.453	-1.183	-0.892
H11	-0.328	1.328	-0.882
H12	-0.328	1.328	0.882
H13	3.209	0.115	-1.302
H14	3.209	0.115	1.302
H15	1.868	-1.036	1.314
H16	1.868	-1.036	-1.314
H17	1.718	0.506	2.178
H18	1.718	0.506	-2.178

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1012	4.2671	5.0867	2.5974	1.5540	1.5421	1.5421	2.8894	2.8894	2.1709	2.1709	2.1850	2.1850	2.1969	2.1969	2.1927	2.1927
H2	1.1012		4.9345	5.9206	3.4933	2.1313	2.1450	2.1450	3.8545	3.8545	2.4236	2.4236	2.4662	2.4662	3.0749	3.0749	2.5112	2.5112
S3	4.2671	4.9345		1.3806	1.9170	2.8076	4.8898	4.8898	2.4748	2.4748	2.9346	2.9346	5.9612	5.9612	4.7054	4.7054	4.8991	4.8991
H4	5.0867	5.9206	1.3806		2.4946	3.8175	5.4979	5.4979	2.7032	2.7032	4.0705	4.0705	6.5485	6.5485	5.0431	5.0431	5.5933	5.5933
C5	2.5974	3.4933	1.9170	2.4946		1.5312	3.1519	3.1519	1.0918	1.0918	2.1542	2.1542	4.1790	4.1790	2.9145	2.9145	3.4359	3.4359
C6	1.5540	2.1313	2.8076	3.8175	1.5312		2.5745	2.5745	2.1864	2.1864	1.0983	1.0983	3.5224	3.5224	2.9062	2.9062	2.7858	2.7858
C7	1.5421	2.1450	4.8898	5.4979	3.1519	2.5745		2.5458	2.8671	3.5721	3.5061	2.7936	2.7983	1.0965	1.0971	2.8100	1.0968	3.5062
C8	1.5421	2.1450	4.8898	5.4979	3.1519	2.5745	2.5458		3.5721	2.8671	2.7936	3.5061	1.0965	2.7983	2.8100	1.0971	3.5062	1.0968
H9	2.8894	3.8545	2.4748	2.7032	1.0918	2.1864	2.8671	3.5721		1.7830	3.0769	2.5147	4.4614	3.9067	2.3635	3.2052	3.0369	4.1219
H10	2.8894	3.8545	2.4748	2.7032	1.0918	2.1864	3.5721	2.8671	1.7830		2.5147	3.0769	3.9067	4.4614	3.2052	2.3635	4.1219	3.0369
H11	2.1709	2.4236	2.9346	4.0705	2.1542	1.0983	3.5061	2.7936	3.0769	2.5147		1.7631	3.7621	4.3295	3.9029	3.2554	3.7712	2.5576
H12	2.1709	2.4236	2.9346	4.0705	2.1542	1.0983	2.7936	3.5061	2.5147	3.0769	1.7631		4.3295	3.7621	3.2554	3.9029	2.5576	3.7712
H13	2.1850	2.4662	5.9612	6.5485	4.1790	3.5224	2.7983	1.0965	4.4614	3.9067	3.7621	4.3295		2.6036	3.1572	1.7674	3.8060	1.7730
H14	2.1850	2.4662	5.9612	6.5485	4.1790	3.5224	1.0965	2.7983	3.9067	4.4614	4.3295	3.7621	2.6036		1.7674	3.1572	1.7730	3.8060
H15	2.1969	3.0749	4.7054	5.0431	2.9145	2.9062	1.0971	2.8100	2.3635	3.2052	3.9029	3.2554	3.1572	1.7674		2.6288	1.7741	3.8210
H16	2.1969	3.0749	4.7054	5.0431	2.9145	2.9062	2.8100	1.0971	3.2052	2.3635	3.2554	3.9029	1.7674	3.1572	2.6288		3.8210	1.7741
H17	2.1927	2.5112	4.8991	5.5933	3.4359	2.7858	1.0968	3.5062	3.0369	4.1219	3.7712	2.5576	3.8060	1.7730	1.7741	3.8210		4.3565
H18	2.1927	2.5112	4.8991	5.5933	3.4359	2.7858	3.5062	1.0968	4.1219	3.0369	2.5576	3.7712	1.7730	3.8060	3.8210	1.7741	4.3565

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	114.677	C1	C6	H11	108.650
C1	C6	H12	108.650	C1	C7	H14	110.667
C1	C7	H15	111.580	C1	C7	H17	111.262
C1	C8	H13	110.667	C1	C8	H16	111.580
C1	C8	H18	111.262	H2	C1	C6	105.504
H2	C1	C7	107.303	H2	C1	C8	107.303
S3	C5	C6	108.505	S3	C5	H9	107.485
S3	C5	H10	107.485	H4	S3	C5	96.966
C5	C6	H11	108.904	C5	C6	H12	108.904
C6	C1	C7	112.511	C6	C1	C8	112.511
C6	C5	H9	111.840	C6	C5	H10	111.840
C7	C1	C8	111.261	H9	C5	H10	109.490
H11	C6	H12	106.769	H13	C8	H16	107.356
H13	C8	H18	107.877	H14	C7	H15	107.356
H14	C7	H17	107.877	H15	C7	H17	107.926
H16	C8	H18	107.926

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	H	0.128
3	S	-0.000
4	H	0.041
5	C	-0.471
6	C	-0.229
7	C	-0.403
8	C	-0.403
9	H	0.174
10	H	0.174
11	H	0.144
12	H	0.144
13	H	0.133
14	H	0.133
15	H	0.130
16	H	0.130
17	H	0.133
18	H	0.133

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

	x	y	z	Total
	1.927	-1.070	0.000	2.204
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.388	3.755	0.000
y	3.755	-44.957	0.000
z	0.000	0.000	-49.061

Traceless
	x	y	z
x	-5.379	3.755	0.000
y	3.755	5.767	0.000
z	0.000	0.000	-0.389

Polar
3z²-r²	-0.777
x²-y²	-7.431
xy	3.755
xz	0.000
yz	0.000

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

	x	y	z
x	12.817	0.746	0.000
y	0.746	9.334	0.000
z	0.000	0.000	8.723

<r²> (average value of r²) Å²

<r²>	319.432
(<r²>)^1/2	17.873

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

using model chemistry: B3LYP/6-31G

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: B3LYP/6-31G

States and conformations

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