CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-595.597080
Energy at 298.15K	-595.587344
Nuclear repulsion energy

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	3133	3009	25.68
2	A	3131	3007	34.19
3	A	3127	3003	28.84
4	A	3116	2993	36.36
5	A	3112	2988	58.48
6	A	3105	2981	0.66
7	A	3056	2935	34.70
8	A	3053	2932	21.56
9	A	3047	2926	17.03
10	A	3043	2922	14.06
11	A	3025	2905	5.03
12	A	2678	2572	28.83
13	A	1550	1489	2.56
14	A	1535	1474	4.86
15	A	1532	1471	16.91
16	A	1522	1462	1.87
17	A	1521	1461	3.00
18	A	1515	1455	0.92
19	A	1453	1396	4.10
20	A	1442	1385	6.82
21	A	1432	1375	2.19
22	A	1401	1345	0.66
23	A	1367	1313	0.68
24	A	1340	1287	4.46
25	A	1271	1220	34.14
26	A	1208	1160	2.84
27	A	1192	1144	9.00
28	A	1158	1112	0.73
29	A	1096	1052	2.19
30	A	1047	1006	9.16
31	A	998	958	2.37
32	A	978	939	0.32
33	A	944	907	0.77
34	A	926	889	2.26
35	A	902	866	3.57
36	A	790	758	2.93
37	A	684	657	3.70
38	A	477	458	0.52
39	A	408	391	0.60
40	A	373	358	0.17
41	A	367	353	0.33
42	A	335	321	1.44
43	A	253	243	1.26
44	A	239	230	2.18
45	A	228	219	0.09
46	A	198	190	1.68
47	A	169	162	16.27
48	A	60	58	1.84

Unscaled Zero Point Vibrational Energy (zpe) 35267.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 33867.5 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
0.12176	0.06976	0.04736

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	-1.184	-1.658	0.114
H2	-2.087	-2.057	-0.362
H3	-0.348	-2.309	-0.157
H4	-1.321	-1.728	1.201
C5	0.549	1.879	-0.039
H6	-0.271	2.522	0.302
H7	1.469	2.259	0.418
H8	0.644	1.983	-1.126
S9	1.780	-0.625	-0.099
H10	2.710	0.207	0.418
C11	0.299	0.420	0.351
H12	0.180	0.349	1.440
C13	-0.955	-0.198	-0.314
H14	-0.791	-0.179	-1.401
C15	-2.215	0.632	-0.007
H16	-2.377	0.717	1.075
H17	-2.164	1.643	-0.423
H18	-3.098	0.145	-0.435

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0960	1.0940	1.0977	3.9418	4.2823	4.7405	4.2589	3.1466	4.3278	2.5637	2.7647	1.5381	2.1535	2.5135	2.8260	3.4842	2.6862
H2	1.0960		1.7687	1.7713	4.7482	4.9704	5.6462	4.9363	4.1323	5.3609	3.5124	3.7647	2.1768	2.5071	2.7149	3.1377	3.7007	2.4243
H3	1.0940	1.7687		1.7690	4.2851	4.8534	4.9499	4.5110	2.7149	4.0014	2.8503	3.1456	2.2018	2.5058	3.4862	3.8463	4.3569	3.6963
H4	1.0977	1.7713	1.7690		4.2485	4.4695	4.9292	4.8014	3.5395	4.5392	2.8219	2.5740	2.1841	3.0746	2.7976	2.6665	3.8352	3.0568
C5	3.9418	4.7482	4.2851	4.2485		1.0956	1.0953	1.0956	2.7917	2.7706	1.5314	2.1597	2.5793	2.8086	3.0321	3.3398	2.7502	4.0576
H6	4.2823	4.9704	4.8534	4.4695	1.0956		1.7633	1.7787	3.7778	3.7757	2.1788	2.4939	2.8716	3.2353	2.7288	2.8799	2.2098	3.7664
H7	4.7405	5.6462	4.9499	4.9292	1.0953	1.7633		1.7715	2.9467	2.3982	2.1807	2.5206	3.5282	3.7897	4.0493	4.1956	3.7798	5.1044
H8	4.2589	4.9363	4.5110	4.8014	1.0956	1.7787	1.7715		3.0247	3.1313	2.1782	3.0767	2.8242	2.6102	3.3543	3.9468	2.9152	4.2264
S9	3.1466	4.1323	2.7149	3.5395	2.7917	3.7778	2.9467	3.0247		1.3502	1.8675	2.4244	2.7766	2.9164	4.1890	4.5241	4.5615	4.9505
H10	4.3278	5.3609	4.0014	4.5392	2.7706	3.7757	2.3982	3.1313	1.3502		2.4204	2.7316	3.7587	3.9639	4.9607	5.1544	5.1500	5.8705
C11	2.5637	3.5124	2.8503	2.8219	1.5314	2.1788	2.1807	2.1782	1.8675	2.4204		1.0973	1.5483	2.1490	2.5482	2.7889	2.8572	3.4982
H12	2.7647	3.7647	3.1456	2.5740	2.1597	2.4939	2.5206	3.0767	2.4244	2.7316	1.0973		2.1591	3.0483	2.8118	2.6091	3.2613	3.7818
C13	1.5381	2.1768	2.2018	2.1841	2.5793	2.8716	3.5282	2.8242	2.7766	3.7587	1.5483	2.1591		1.0999	1.5395	2.1889	2.2053	2.1742
H14	2.1535	2.5071	2.5058	3.0746	2.8086	3.2353	3.7897	2.6102	2.9164	3.9639	2.1490	3.0483	1.0999		2.1515	3.0749	2.4826	2.5226
C15	2.5135	2.7149	3.4862	2.7976	3.0321	2.7288	4.0493	3.3543	4.1890	4.9607	2.5482	2.8118	1.5395	2.1515		1.0980	1.0940	1.0958
H16	2.8260	3.1377	3.8463	2.6665	3.3398	2.8799	4.1956	3.9468	4.5241	5.1544	2.7889	2.6091	2.1889	3.0749	1.0980		1.7736	1.7687
H17	3.4842	3.7007	4.3569	3.8352	2.7502	2.2098	3.7798	2.9152	4.5615	5.1500	2.8572	3.2613	2.2053	2.4826	1.0940	1.7736		1.7647
H18	2.6862	2.4243	3.6963	3.0568	4.0576	3.7664	5.1044	4.2264	4.9505	5.8705	3.4982	3.7818	2.1742	2.5226	1.0958	1.7687	1.7647

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	112.333	C1	C13	H14	108.293
C1	C13	C15	109.511	H2	C1	H3	107.725
H2	C1	H4	107.702	H2	C1	C13	110.334
H3	C1	H4	107.638	H3	C1	C13	112.448
H4	C1	C13	110.810	C5	C11	S9	110.051
C5	C11	H12	109.376	C5	C11	C13	113.762
H6	C5	H7	107.186	H6	C5	H8	108.534
H6	C5	C11	110.985	H7	C5	H8	107.905
H7	C5	C11	111.152	H8	C5	C11	110.933
S9	C11	H12	106.822	S9	C11	C13	108.398
H10	S9	C11	96.239	C11	C13	H14	107.270
C11	C13	C15	111.231	H12	C11	C13	108.184
C13	C15	H16	111.078	C13	C15	H17	112.632
C13	C15	H18	110.041	H14	C13	C15	108.045
H16	C15	H17	108.026	H16	C15	H18	107.465
H17	C15	H18	107.392

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.454	-0.411	-0.557
2	H	0.142	0.087	0.129
3	H	0.171	0.127	0.172
4	H	0.142	0.072	0.116
5	C	-0.446	-0.153	-0.218
6	H	0.154	0.056	0.079
7	H	0.145	0.055	0.080
8	H	0.163	0.036	0.063
9	S	-0.100	-0.404	-0.397
10	H	0.083	0.218	0.224
11	C	-0.215	-0.074	-0.155
12	H	0.160	0.066	0.112
13	C	-0.073	0.505	0.491
14	H	0.140	-0.052	-0.009
15	C	-0.451	-0.342	-0.429
16	H	0.142	0.077	0.110
17	H	0.149	0.068	0.094
18	H	0.148	0.068	0.096

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

	x	y	z	Total
	-0.954	1.419	0.601	1.812
CHELPG	-0.935	1.416	0.643	1.815
AIM
ESP	-0.984	1.451	0.653	1.871

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	252.326
(<r²>)^1/2	15.885

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

using model chemistry: G3B3

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: G3B3

States and conformations

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