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	-595.951967
Energy at 298.15K	-595.964788
Nuclear repulsion energy	299.784146

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'	3112	2988	70.79
2	A'	3110	2986	66.12
3	A'	3081	2959	25.90
4	A'	3046	2925	2.35
5	A'	3039	2918	35.46
6	A'	3015	2896	15.81
7	A'	2671	2565	29.41
8	A'	1542	1481	8.28
9	A'	1538	1477	5.66
10	A'	1526	1465	0.66
11	A'	1516	1456	7.60
12	A'	1452	1394	4.93
13	A'	1411	1355	0.53
14	A'	1362	1308	26.33
15	A'	1287	1236	15.90
16	A'	1217	1169	2.40
17	A'	1153	1107	3.41
18	A'	1025	984	0.66
19	A'	988	949	2.01
20	A'	872	837	0.79
21	A'	778	747	0.89
22	A'	750	720	7.38
23	A'	524	504	0.78
24	A'	381	365	0.55
25	A'	252	242	0.99
26	A'	244	234	0.56
27	A'	183	176	1.79
28	A"	3135	3010	19.88
29	A"	3109	2985	18.47
30	A"	3103	2979	10.05
31	A"	3073	2951	15.02
32	A"	3040	2919	30.63
33	A"	1529	1468	0.69
34	A"	1517	1456	0.64
35	A"	1432	1375	6.36
36	A"	1390	1335	2.83
37	A"	1335	1282	0.10
38	A"	1229	1180	2.48
39	A"	1110	1066	0.08
40	A"	985	946	0.32
41	A"	969	930	0.70
42	A"	935	898	0.16
43	A"	778	747	2.68
44	A"	369	354	0.01
45	A"	240	231	0.11
46	A"	172	165	15.35
47	A"	99	95	1.56
48	A"	52	50	8.27

Unscaled Zero Point Vibrational Energy (zpe) 35335.5 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 33932.7 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 B3LYP/6-31G*

A	B	C
0.19682	0.03937	0.03674

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	1.544	0.667	0.000
H2	1.898	1.709	0.000
S3	-2.556	-0.277	0.000
H4	-2.943	-1.572	0.000
C5	-0.733	-0.588	0.000
C6	0.000	0.758	0.000
C7	2.099	-0.000	1.269
C8	2.099	-0.000	-1.269
H9	-0.478	-1.174	0.888
H10	-0.478	-1.174	-0.888
H11	-0.319	1.332	-0.880
H12	-0.319	1.332	0.880
H13	3.192	0.069	-1.297
H14	3.192	0.069	1.297
H15	1.840	-1.065	1.315
H16	1.840	-1.065	-1.315
H17	1.709	0.479	2.175
H18	1.709	0.479	-2.175

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1001	4.2074	5.0146	2.6001	1.5468	1.5367	1.5367	2.8750	2.8750	2.1650	2.1650	2.1810	2.1810	2.1946	2.1946	2.1893	2.1893
H2	1.1001		4.8764	5.8476	3.4923	2.1227	2.1375	2.1375	3.8394	3.8394	2.4144	2.4144	2.4589	2.4589	3.0701	3.0701	2.5056	2.5056
S3	4.2074	4.8764		1.3511	1.8493	2.7575	4.8323	4.8323	2.4308	2.4308	2.8931	2.8931	5.9030	5.9030	4.6551	4.6551	4.8470	4.8470
H4	5.0146	5.8476	1.3511		2.4191	3.7533	5.4312	5.4312	2.6499	2.6499	4.0118	4.0118	6.4822	6.4822	4.9860	4.9860	5.5298	5.5298
C5	2.6001	3.4923	1.8493	2.4191		1.5325	3.1580	3.1580	1.0934	1.0934	2.1527	2.1527	4.1860	4.1860	2.9282	2.9282	3.4399	3.4399
C6	1.5468	2.1227	2.7575	3.7533	1.5325		2.5666	2.5666	2.1787	2.1787	1.0982	1.0982	3.5140	3.5140	2.9044	2.9044	2.7802	2.7802
C7	1.5367	2.1375	4.8323	5.4312	3.1580	2.5666		2.5371	2.8570	3.5590	3.4978	2.7874	2.7901	1.0963	1.0969	2.8066	1.0967	3.4984
C8	1.5367	2.1375	4.8323	5.4312	3.1580	2.5666	2.5371		3.5590	2.8570	2.7874	3.4978	1.0963	2.7901	2.8066	1.0969	3.4984	1.0967
H9	2.8750	3.8394	2.4308	2.6499	1.0934	2.1787	2.8570	3.5590		1.7753	3.0708	2.5111	4.4487	3.8968	2.3593	3.1994	3.0287	4.1104
H10	2.8750	3.8394	2.4308	2.6499	1.0934	2.1787	3.5590	2.8570	1.7753		2.5111	3.0708	3.8968	4.4487	3.1994	2.3593	4.1104	3.0287
H11	2.1650	2.4144	2.8931	4.0118	2.1527	1.0982	3.4978	2.7874	3.0708	2.5111		1.7600	3.7546	4.3201	3.9017	3.2549	3.7647	2.5529
H12	2.1650	2.4144	2.8931	4.0118	2.1527	1.0982	2.7874	3.4978	2.5111	3.0708	1.7600		4.3201	3.7546	3.2549	3.9017	2.5529	3.7647
H13	2.1810	2.4589	5.9030	6.4822	4.1860	3.5140	2.7901	1.0963	4.4487	3.8968	3.7546	4.3201		2.5946	3.1530	1.7654	3.7979	1.7715
H14	2.1810	2.4589	5.9030	6.4822	4.1860	3.5140	1.0963	2.7901	3.8968	4.4487	4.3201	3.7546	2.5946		1.7654	3.1530	1.7715	3.7979
H15	2.1946	3.0701	4.6551	4.9860	2.9282	2.9044	1.0969	2.8066	2.3593	3.1994	3.9017	3.2549	3.1530	1.7654		2.6304	1.7719	3.8186
H16	2.1946	3.0701	4.6551	4.9860	2.9282	2.9044	2.8066	1.0969	3.1994	2.3593	3.2549	3.9017	1.7654	3.1530	2.6304		3.8186	1.7719
H17	2.1893	2.5056	4.8470	5.5298	3.4399	2.7802	1.0967	3.4984	3.0287	4.1104	3.7647	2.5529	3.7979	1.7715	1.7719	3.8186		4.3499
H18	2.1893	2.5056	4.8470	5.5298	3.4399	2.7802	3.4984	1.0967	4.1104	3.0287	2.5529	3.7647	1.7715	3.7979	3.8186	1.7719	4.3499

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	115.207	C1	C6	H11	108.688
C1	C6	H12	108.688	C1	C7	H14	110.743
C1	C7	H15	111.794	C1	C7	H17	111.379
C1	C8	H13	110.743	C1	C8	H16	111.794
C1	C8	H18	111.379	H2	C1	C6	105.390
H2	C1	C7	107.158	H2	C1	C8	107.158
S3	C5	C6	108.889	S3	C5	H9	108.645
S3	C5	H10	108.645	H4	S3	C5	96.971
C5	C6	H11	108.705	C5	C6	H12	108.705
C6	C1	C7	112.684	C6	C1	C8	112.684
C6	C5	H9	111.029	C6	C5	H10	111.029
C7	C1	C8	111.275	H9	C5	H10	108.542
H11	C6	H12	106.505	H13	C8	H16	107.208
H13	C8	H18	107.760	H14	C7	H15	107.208
H14	C7	H17	107.760	H15	C7	H17	107.758
H16	C8	H18	107.758

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.069	0.235	0.253
2	H	0.130	-0.057	-0.027
3	S	-0.090	-0.366	-0.349
4	H	0.087	0.197	0.198
5	C	-0.406	-0.095	-0.194
6	C	-0.267	0.042	-0.103
7	C	-0.446	-0.179	-0.311
8	C	-0.446	-0.179	-0.311
9	H	0.175	0.073	0.118
10	H	0.175	0.073	0.118
11	H	0.149	0.026	0.080
12	H	0.149	0.026	0.080
13	H	0.144	0.045	0.082
14	H	0.144	0.045	0.082
15	H	0.141	0.030	0.071
16	H	0.141	0.030	0.071
17	H	0.144	0.026	0.070
18	H	0.144	0.026	0.070

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

	x	y	z	Total
	1.647	-0.893	0.000	1.873
CHELPG	1.597	-0.935	0.000	1.851
AIM
ESP	1.669	-0.933	0.000	1.912

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.089	3.345	0.000
y	3.345	-44.850	0.000
z	0.000	0.000	-48.893

Traceless
	x	y	z
x	-4.218	3.345	0.000
y	3.345	5.141	0.000
z	0.000	0.000	-0.923

Polar
3z²-r²	-1.846
x²-y²	-6.239
xy	3.345
xz	0.000
yz	0.000

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

	x	y	z
x	12.612	0.598	0.000
y	0.598	9.258	0.000
z	0.000	0.000	9.041

<r²> (average value of r²) Å²

<r²>	313.544
(<r²>)^1/2	17.707

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-)