CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-45.559682
Energy at 298.15K	-45.572428
Nuclear repulsion energy	142.978873

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	3013	40.39
2	A	3088	3009	47.99
3	A	3085	3006	48.80
4	A	3071	2993	45.47
5	A	3068	2990	103.18
6	A	3057	2979	1.52
7	A	3022	2945	21.64
8	A	2991	2915	31.35
9	A	2984	2908	47.20
10	A	2981	2905	5.32
11	A	2979	2903	23.61
12	A	2481	2418	40.24
13	A	1540	1501	4.36
14	A	1526	1487	7.23
15	A	1523	1484	22.74
16	A	1514	1475	3.18
17	A	1512	1473	2.37
18	A	1508	1469	4.12
19	A	1440	1403	7.68
20	A	1432	1395	16.66
21	A	1420	1383	6.23
22	A	1381	1346	0.42
23	A	1349	1315	0.49
24	A	1324	1291	2.38
25	A	1247	1215	33.33
26	A	1203	1172	3.86
27	A	1180	1150	14.68
28	A	1145	1116	0.83
29	A	1083	1056	3.18
30	A	1041	1015	14.25
31	A	992	966	3.76
32	A	970	945	0.44
33	A	941	917	0.90
34	A	914	891	3.57
35	A	852	830	2.80
36	A	768	748	4.57
37	A	646	629	7.63
38	A	467	455	0.93
39	A	394	384	0.61
40	A	362	352	0.24
41	A	348	339	0.21
42	A	321	312	2.61
43	A	242	236	0.81
44	A	224	218	1.35
45	A	215	210	1.61
46	A	189	184	1.32
47	A	153	149	19.62
48	A	59	58	2.72

Unscaled Zero Point Vibrational Energy (zpe) 34659.4 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 33775.6 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/CEP-121G

A	B	C
0.11860	0.06691	0.04570

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.403	-1.432	0.113
H2	-2.380	-1.557	-0.374
H3	-0.782	-2.297	-0.144
H4	-1.565	-1.445	1.201
C5	1.325	1.471	-0.030
H6	0.739	2.320	0.346
H7	2.326	1.542	0.415
H8	1.429	1.571	-1.118
S9	1.799	-1.343	-0.208
H10	2.966	-0.826	0.345
C11	0.647	0.130	0.336
H12	0.549	0.040	1.426
C13	-0.750	-0.091	-0.328
H14	-0.595	-0.119	-1.419
C15	-1.714	1.091	-0.006
H16	-1.824	1.226	1.081
H17	-1.371	2.040	-0.435
H18	-2.710	0.880	-0.417

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0985	1.0956	1.1004	3.9862	4.3263	4.7793	4.3070	3.2198	4.4173	2.5872	2.7751	1.5557	2.1731	2.5447	2.8596	3.5151	2.7081
H2	1.0985		1.7758	1.7768	4.7974	5.0274	5.6897	4.9843	4.1880	5.4435	3.5375	3.7906	2.1932	2.5189	2.7554	3.1891	3.7365	2.4600
H3	1.0956	1.7758		1.7749	4.3182	4.8851	4.9705	4.5598	2.7524	4.0559	2.8570	3.1139	2.2138	2.5298	3.5163	3.8724	4.3864	3.7262
H4	1.1004	1.7768	1.7749		4.2866	4.4961	4.9685	4.8414	3.6495	4.6532	2.8508	2.5935	2.1998	3.0928	2.8127	2.6862	3.8553	3.0555
C5	3.9862	4.7974	4.3182	4.2866		1.0983	1.0974	1.0974	2.8587	2.8473	1.5461	2.1844	2.6139	2.8542	3.0626	3.3482	2.7857	4.0964
H6	4.3263	5.0274	4.8851	4.4961	1.0983		1.7691	1.7832	3.8531	3.8543	2.1915	2.5302	2.9121	3.2931	2.7654	2.8815	2.2674	3.8141
H7	4.7793	5.6897	4.9705	4.9685	1.0974	1.7691		1.7761	2.9977	2.4535	2.1949	2.5375	3.5606	3.8283	4.0866	4.2150	3.8265	5.1469
H8	4.3070	4.9843	4.5598	4.8414	1.0974	1.7832	1.7761		3.0748	3.2012	2.1907	3.0970	2.8513	2.6540	3.3676	3.9410	2.9199	4.2538
S9	3.2198	4.1880	2.7524	3.6495	2.8587	3.8531	2.9977	3.0748		1.3911	1.9475	2.4791	2.8423	2.9488	4.2784	4.6246	4.6420	5.0316
H10	4.4173	5.4435	4.0559	4.6532	2.8473	3.8543	2.4535	3.2012	1.3911		2.5082	2.7858	3.8471	4.0365	5.0693	5.2625	5.2570	5.9756
C11	2.5872	3.5375	2.8570	2.8508	1.5461	2.1915	2.1949	2.1907	1.9475	2.5082		1.0988	1.5623	2.1644	2.5717	2.8039	2.8839	3.5212
H12	2.7751	3.7906	3.1139	2.5935	2.1844	2.5302	2.5375	3.0970	2.4791	2.7858	1.0988		2.1867	3.0709	2.8768	2.6753	3.3400	3.8373
C13	1.5557	2.1932	2.2138	2.1998	2.6139	2.9121	3.5606	2.8513	2.8423	3.8471	1.5623	2.1867		1.1022	1.5588	2.2074	2.2223	2.1893
H14	2.1731	2.5189	2.5298	3.0928	2.8542	3.2931	3.8283	2.6540	2.9488	4.0365	2.1644	3.0709	1.1022		2.1712	3.0935	2.4969	2.5447
C15	2.5447	2.7554	3.5163	2.8127	3.0626	2.7654	4.0866	3.3676	4.2784	5.0693	2.5717	2.8768	1.5588	2.1712		1.1005	1.0966	1.0982
H16	2.8596	3.1891	3.8724	2.6862	3.3482	2.8815	4.2150	3.9410	4.6246	5.2625	2.8039	2.6753	2.2074	3.0935	1.1005		1.7794	1.7743
H17	3.5151	3.7365	4.3864	3.8553	2.7857	2.2674	3.8265	2.9199	4.6420	5.2570	2.8839	3.3400	2.2223	2.4969	1.0966	1.7794		1.7712
H18	2.7081	2.4600	3.7262	3.0555	4.0964	3.8141	5.1469	4.2538	5.0316	5.9756	3.5212	3.8373	2.1893	2.5447	1.0982	1.7743	1.7712

picture of 2-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C13	C11	112.151	C1	C13	H14	108.489
C1	C13	C15	109.580	H2	C1	H3	108.068
H2	C1	H4	107.806	H2	C1	C13	110.255
H3	C1	H4	107.844	H3	C1	C13	112.061
H4	C1	C13	110.660	C5	C11	S9	109.289
C5	C11	H12	110.206	C5	C11	C13	114.472
H6	C5	H7	107.362	H6	C5	H8	108.610
H6	C5	C11	110.801	H7	C5	H8	108.036
H7	C5	C11	111.122	H8	C5	C11	110.784
S9	C11	H12	105.531	S9	C11	C13	107.653
H10	S9	C11	95.969	C11	C13	H14	107.388
C11	C13	C15	110.966	H12	C11	C13	109.279
C13	C15	H16	111.040	C13	C15	H17	112.468
C13	C15	H18	109.753	H14	C13	C15	108.132
H16	C15	H17	108.175	H16	C15	H18	107.610
H17	C15	H18	107.615

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.488
2	H	0.142
3	H	0.165
4	H	0.137
5	C	-0.474
6	H	0.156
7	H	0.145
8	H	0.166
9	S	0.031
10	H	0.034
11	C	-0.331
12	H	0.165
13	C	0.095
14	H	0.136
15	C	-0.527
16	H	0.142
17	H	0.156
18	H	0.149

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

	x	y	z	Total
	-0.522	1.839	0.773	2.062
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.531	2.603	2.330
y	2.603	-50.574	-0.231
z	2.330	-0.231	-48.183

Traceless
	x	y	z
x	3.848	2.603	2.330
y	2.603	-3.718	-0.231
z	2.330	-0.231	-0.130

Polar
3z²-r²	-0.260
x²-y²	5.043
xy	2.603
xz	2.330
yz	-0.231

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

	x	y	z
x	13.193	-0.880	0.050
y	-0.880	12.235	0.395
z	0.050	0.395	9.458

<r²> (average value of r²) Å²

<r²>	188.487
(<r²>)^1/2	13.729

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)

using model chemistry: B3LYP/CEP-121G

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 (2-Butanethiol, 3-methyl-)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₅H₁₂S (2-Butanethiol, 3-methyl-)