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	-595.971235
Energy at 298.15K	-595.984106
Nuclear repulsion energy	313.933820

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	3132	3009	24.79
2	A	3130	3008	32.23
3	A	3126	3003	26.43
4	A	3116	2994	32.97
5	A	3111	2989	56.56
6	A	3104	2983	0.70
7	A	3054	2934	32.39
8	A	3048	2929	18.52
9	A	3043	2924	20.28
10	A	3039	2919	14.61
11	A	3023	2904	4.89
12	A	2681	2576	20.04
13	A	1534	1473	2.61
14	A	1520	1460	3.43
15	A	1515	1456	16.88
16	A	1507	1448	1.72
17	A	1504	1445	3.09
18	A	1499	1441	0.66
19	A	1439	1382	4.09
20	A	1428	1372	6.64
21	A	1417	1362	2.11
22	A	1391	1336	0.69
23	A	1357	1304	0.65
24	A	1329	1277	4.16
25	A	1260	1210	32.29
26	A	1201	1154	2.76
27	A	1184	1137	9.33
28	A	1153	1108	0.69
29	A	1089	1047	1.99
30	A	1041	1000	9.62
31	A	991	953	2.50
32	A	972	934	0.36
33	A	938	901	0.78
34	A	922	886	2.31
35	A	896	861	3.54
36	A	787	756	3.02
37	A	682	655	3.62
38	A	477	458	0.52
39	A	406	390	0.57
40	A	372	357	0.17
41	A	365	350	0.30
42	A	334	321	1.49
43	A	252	242	1.03
44	A	239	229	2.13
45	A	229	220	0.10
46	A	200	192	1.67
47	A	166	160	16.10
48	A	61	58	1.92

Unscaled Zero Point Vibrational Energy (zpe) 35129.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 33752.1 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/6-31G**

A	B	C
0.12181	0.06977	0.04737

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.182	-1.658	0.116
H2	-2.081	-2.061	-0.363
H3	-0.344	-2.307	-0.149
H4	-1.325	-1.726	1.201
C5	0.546	1.880	-0.037
H6	-0.273	2.520	0.303
H7	1.465	2.260	0.420
H8	0.642	1.985	-1.123
S9	1.781	-0.624	-0.100
H10	2.708	0.204	0.423
C11	0.299	0.420	0.351
H12	0.181	0.347	1.439
C13	-0.955	-0.199	-0.314
H14	-0.790	-0.181	-1.400
C15	-2.215	0.630	-0.009
H16	-2.379	0.715	1.072
H17	-2.164	1.640	-0.423
H18	-3.097	0.144	-0.438

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0948	1.0929	1.0966	3.9407	4.2803	4.7381	4.2588	3.1464	4.3239	2.5627	2.7618	1.5376	2.1527	2.5134	2.8244	3.4833	2.6870
H2	1.0948		1.7671	1.7694	4.7471	4.9696	5.6435	4.9356	4.1289	5.3550	3.5108	3.7628	2.1759	2.5048	2.7173	3.1390	3.7022	2.4289
H3	1.0929	1.7671		1.7672	4.2817	4.8488	4.9445	4.5101	2.7113	3.9929	2.8457	3.1366	2.2002	2.5061	3.4850	3.8425	4.3551	3.6972
H4	1.0966	1.7694	1.7672		4.2474	4.4663	4.9277	4.8007	3.5435	4.5381	2.8226	2.5734	2.1826	3.0728	2.7947	2.6625	3.8313	3.0539
C5	3.9407	4.7471	4.2817	4.2474		1.0945	1.0942	1.0946	2.7922	2.7740	1.5307	2.1593	2.5792	2.8091	3.0308	3.3386	2.7485	4.0553
H6	4.2803	4.9696	4.8488	4.4663	1.0945		1.7615	1.7770	3.7773	3.7776	2.1774	2.4941	2.8709	3.2356	2.7276	2.8785	2.2090	3.7641
H7	4.7381	5.6435	4.9445	4.9277	1.0942	1.7615		1.7696	2.9468	2.4027	2.1792	2.5191	3.5270	3.7888	4.0472	4.1939	3.7772	5.1011
H8	4.2588	4.9356	4.5101	4.8007	1.0946	1.7770	1.7696		3.0247	3.1354	2.1769	3.0754	2.8244	2.6118	3.3525	3.9446	2.9129	4.2236
S9	3.1464	4.1289	2.7113	3.5435	2.7922	3.7773	2.9468	3.0247		1.3479	1.8680	2.4226	2.7767	2.9145	4.1890	4.5248	4.5603	4.9495
H10	4.3239	5.3550	3.9929	4.5381	2.7740	3.7776	2.4027	3.1354	1.3479		2.4200	2.7272	3.7577	3.9630	4.9601	5.1539	5.1498	5.8687
C11	2.5627	3.5108	2.8457	2.8226	1.5307	2.1774	2.1792	2.1769	1.8680	2.4200		1.0968	1.5480	2.1477	2.5479	2.7891	2.8559	3.4970
H12	2.7618	3.7628	3.1366	2.5734	2.1593	2.4941	2.5191	3.0754	2.4226	2.7272	1.0968		2.1584	3.0466	2.8137	2.6125	3.2623	3.7826
C13	1.5376	2.1759	2.2002	2.1826	2.5792	2.8709	3.5270	2.8244	2.7767	3.7577	1.5480	2.1584		1.0994	1.5391	2.1876	2.2043	2.1731
H14	2.1527	2.5048	2.5061	3.0728	2.8091	3.2356	3.7888	2.6118	2.9145	3.9630	2.1477	3.0466	1.0994		2.1508	3.0731	2.4824	2.5211
C15	2.5134	2.7173	3.4850	2.7947	3.0308	2.7276	4.0472	3.3525	4.1890	4.9601	2.5479	2.8137	1.5391	2.1508		1.0969	1.0929	1.0946
H16	2.8244	3.1390	3.8425	2.6625	3.3386	2.8785	4.1939	3.9446	4.5248	5.1539	2.7891	2.6125	2.1876	3.0731	1.0969		1.7718	1.7668
H17	3.4833	3.7022	4.3551	3.8313	2.7485	2.2090	3.7772	2.9129	4.5603	5.1498	2.8559	3.2623	2.2043	2.4824	1.0929	1.7718		1.7628
H18	2.6870	2.4289	3.6972	3.0539	4.0553	3.7641	5.1011	4.2236	4.9495	5.8687	3.4970	3.7826	2.1731	2.5211	1.0946	1.7668	1.7628

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	112.309	C1	C13	H14	108.297
C1	C13	C15	109.557	H2	C1	H3	107.753
H2	C1	H4	107.691	H2	C1	C13	110.367
H3	C1	H4	107.626	H3	C1	C13	112.432
H4	C1	C13	110.790	C5	C11	S9	110.083
C5	C11	H12	109.425	C5	C11	C13	113.807
H6	C5	H7	107.185	H6	C5	H8	108.536
H6	C5	C11	110.989	H7	C5	H8	107.896
H7	C5	C11	111.150	H8	C5	C11	110.939
S9	C11	H12	106.692	S9	C11	C13	108.391
H10	S9	C11	96.271	C11	C13	H14	107.217
C11	C13	C15	111.250	H12	C11	C13	108.183
C13	C15	H16	111.065	C13	C15	H17	112.659
C13	C15	H18	110.052	H14	C13	C15	108.052
H16	C15	H17	108.023	H16	C15	H18	107.450
H17	C15	H18	107.383

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.318
2	H	0.100
3	H	0.126
4	H	0.103
5	C	-0.312
6	H	0.111
7	H	0.102
8	H	0.122
9	S	-0.061
10	H	0.048
11	C	-0.190
12	H	0.123
13	C	-0.054
14	H	0.103
15	C	-0.316
16	H	0.102
17	H	0.106
18	H	0.105

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

	x	y	z	Total
	-0.952	1.405	0.601	1.800
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.647	2.737	1.687
y	2.737	-47.917	0.684
z	1.687	0.684	-47.968

Traceless
	x	y	z
x	1.295	2.737	1.687
y	2.737	-0.609	0.684
z	1.687	0.684	-0.686

Polar
3z²-r²	-1.372
x²-y²	1.270
xy	2.737
xz	1.687
yz	0.684

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

	x	y	z
x	12.182	-0.260	0.060
y	-0.260	10.664	0.231
z	0.060	0.231	8.530

<r²> (average value of r²) Å²

<r²>	252.207
(<r²>)^1/2	15.881

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

using model chemistry: B3LYP/6-31G**

States and conformations

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