CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-592.887359
Energy at 298.15K	-592.900814
HF Energy	-592.887359
Nuclear repulsion energy	305.846179

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3002	24.56
2	A	3139	2973	20.17
3	A	3124	2959	17.23
4	A	3121	2956	11.98
5	A	3112	2947	15.52
6	A	3089	2926	9.76
7	A	3071	2909	12.72
8	A	3055	2894	22.69
9	A	3048	2887	12.98
10	A	3041	2881	5.10
11	A	3035	2875	1.59
12	A	2763	2617	11.84
13	A	1581	1498	11.90
14	A	1569	1486	8.30
15	A	1565	1483	13.42
16	A	1562	1479	4.75
17	A	1546	1464	3.59
18	A	1528	1447	8.33
19	A	1474	1396	8.13
20	A	1467	1390	15.87
21	A	1411	1336	2.23
22	A	1394	1321	1.04
23	A	1362	1290	0.38
24	A	1346	1275	9.86
25	A	1313	1244	5.09
26	A	1267	1200	4.66
27	A	1211	1147	0.36
28	A	1172	1110	3.43
29	A	1115	1056	2.88
30	A	1066	1010	3.87
31	A	1047	992	1.40
32	A	1019	965	11.34
33	A	973	922	1.32
34	A	924	875	2.70
35	A	891	844	2.07
36	A	831	787	4.00
37	A	807	764	6.77
38	A	746	706	1.35
39	A	563	533	25.13
40	A	469	444	0.12
41	A	409	388	0.59
42	A	396	375	0.83
43	A	278	263	0.40
44	A	261	247	0.12
45	A	222	211	1.52
46	A	216	205	0.28
47	A	112	106	0.07
48	A	55	52	1.21

Unscaled Zero Point Vibrational Energy (zpe) 35967.1 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 34068.1 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 M06-2X/3-21G*

A	B	C
0.15016	0.05049	0.04037

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.033	1.890	0.019
H2	-1.051	2.063	-0.344
H3	-0.018	2.072	1.100
H4	0.634	2.612	-0.464
S5	-2.199	-0.405	-0.152
H6	-2.671	-1.510	0.443
C7	-0.471	-0.571	0.446
H8	-0.432	-0.385	1.525
H9	-0.128	-1.587	0.240
C10	0.435	0.451	-0.272
H11	0.383	0.261	-1.353
C12	2.509	-1.088	-0.191
H13	3.575	-1.115	0.051
H14	2.022	-1.908	0.345
H15	2.396	-1.265	-1.267
C16	1.899	0.276	0.190
H17	2.495	1.076	-0.266
H18	1.943	0.418	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		1.0944	1.0964	1.0949	3.1604	4.3246	2.5356	2.7576	3.4859	1.5415	2.1702	3.9211	4.6964	4.3310	4.1846	2.5238	2.6717	2.7678
H2	1.0944		1.7757	1.7762	2.7287	4.0017	2.8103	3.1417	3.8105	2.1942	2.5148	4.7565	5.6270	5.0686	4.8799	3.4906	3.6822	3.7823
H3	1.0964	1.7757		1.7786	3.5299	4.5058	2.7595	2.5276	3.7601	2.1715	3.0751	4.2465	4.9160	4.5352	4.7500	2.7796	3.0287	2.5713
H4	1.0949	1.7762	1.7786		4.1501	5.3607	3.4893	3.7514	4.3252	2.1783	2.5255	4.1564	4.7757	4.7968	4.3334	2.7359	2.4213	3.0924
S5	3.1604	2.7287	3.5299	4.1501		1.3415	1.8367	2.4364	2.4173	2.7727	2.9248	4.7572	5.8216	4.5085	4.8062	4.1685	4.9238	4.4594
H6	4.3246	4.0017	4.5058	5.3607	1.3415		2.3928	2.7294	2.5527	3.7429	3.9615	5.2355	6.2712	4.7112	5.3537	4.9133	5.8210	5.0706
C7	2.5356	2.8103	2.7595	3.4893	1.8367	2.3928		1.0952	1.0924	1.5427	2.1577	3.0901	4.1014	2.8306	3.4107	2.5292	3.4661	2.7384
H8	2.7576	3.1417	2.5276	3.7514	2.4364	2.7294	1.0952		1.7849	2.1633	3.0597	3.4760	4.3313	3.1193	4.0696	2.7657	3.7295	2.5194
H9	3.4859	3.8105	3.7601	4.3252	2.4173	2.5527	1.0924	1.7849		2.1758	2.4931	2.7176	3.7378	2.1762	2.9572	2.7534	3.7722	3.0642
C10	1.5415	2.1942	2.1715	2.1783	2.7727	3.7429	1.5427	2.1633	2.1758		1.0983	2.5832	3.5237	2.9092	2.7889	1.5450	2.1527	2.1634
H11	2.1702	2.5148	3.0751	2.5255	2.9248	3.9615	2.1577	3.0597	2.4931	1.0983		2.7722	3.7488	3.2052	2.5274	2.1632	2.5111	3.0631
C12	3.9211	4.7565	4.2465	4.1564	4.7572	5.2355	3.0901	3.4760	2.7176	2.5832	2.7722		1.0943	1.0940	1.0957	1.5418	2.1652	2.1791
H13	4.6964	5.6270	4.9160	4.7757	5.8216	6.2712	4.1014	4.3313	3.7378	3.5237	3.7488	1.0943		1.7684	1.7746	2.1828	2.4634	2.5537
H14	4.3310	5.0686	4.5352	4.7968	4.5085	4.7112	2.8306	3.1193	2.1762	2.9092	3.2052	1.0940	1.7684		1.7753	2.1927	3.0824	2.5077
H15	4.1846	4.8799	4.7500	4.3334	4.8062	5.3537	3.4107	4.0696	2.9572	2.7889	2.5274	1.0957	1.7746	1.7753		2.1783	2.5479	3.0850
C16	2.5238	3.4906	2.7796	2.7359	4.1685	4.9133	2.5292	2.7657	2.7534	1.5450	2.1632	1.5418	2.1828	2.1927	2.1783		1.0973	1.0982
H17	2.6717	3.6822	3.0287	2.4213	4.9238	5.8210	3.4661	3.7295	3.7722	2.1527	2.5111	2.1652	2.4634	3.0824	2.5479	1.0973		1.7671
H18	2.7678	3.7823	2.5713	3.0924	4.4594	5.0706	2.7384	2.5194	3.0642	2.1634	3.0631	2.1791	2.5537	2.5077	3.0850	1.0982	1.7671

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	110.600	C1	C10	H11	109.446
C1	C10	C16	109.709	H2	C1	H3	108.291
H2	C1	H4	108.450	H2	C1	C10	111.576
H3	C1	H4	108.507	H3	C1	C10	109.659
H4	C1	C10	110.280	S5	C7	H8	109.806
S5	C7	H9	108.554	S5	C7	C10	109.959
H6	S5	C7	96.440	C7	C10	H11	108.398
C7	C10	C16	109.988	H8	C7	H9	109.355
H8	C7	C10	109.006	H9	C7	C10	110.149
C10	C16	C12	113.612	C10	C16	H17	107.910
C10	C16	H18	108.684	H11	C10	C16	108.660
C12	C16	H17	109.096	C12	C16	H18	110.125
H13	C12	H14	107.820	H13	C12	H15	108.262
H13	C12	C16	110.647	H14	C12	H15	108.337
H14	C12	C16	111.455	H15	C12	C16	110.213
H17	C16	H18	107.195

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.545
2	H	0.218
3	H	0.192
4	H	0.196
5	S	-0.080
6	H	0.128
7	C	-0.525
8	H	0.219
9	H	0.230
10	C	-0.291
11	H	0.215
12	C	-0.576
13	H	0.201
14	H	0.193
15	H	0.197
16	C	-0.369
17	H	0.203
18	H	0.193

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

	x	y	z	Total
	1.417	-0.701	0.795	1.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.641	2.367	-1.651
y	2.367	-46.045	-1.615
z	-1.651	-1.615	-48.287

Traceless
	x	y	z
x	-2.475	2.367	-1.651
y	2.367	2.919	-1.615
z	-1.651	-1.615	-0.444

Polar
3z²-r²	-0.889
x²-y²	-3.596
xy	2.367
xz	-1.651
yz	-1.615

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

	x	y	z
x	11.583	0.364	0.159
y	0.364	9.302	-0.289
z	0.159	-0.289	7.979

<r²> (average value of r²) Å²

<r²>	285.664
(<r²>)^1/2	16.902

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

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