CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-595.977683
Energy at 298.15K	-595.990542
Nuclear repulsion energy	313.771710

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3013	28.17
2	A	3123	3012	31.94
3	A	3117	3005	27.18
4	A	3108	2997	34.25
5	A	3103	2992	60.13
6	A	3096	2985	0.90
7	A	3048	2939	28.61
8	A	3042	2933	22.57
9	A	3036	2927	28.45
10	A	3032	2923	19.31
11	A	3016	2908	4.82
12	A	2682	2586	15.47
13	A	1526	1471	3.52
14	A	1511	1457	9.18
15	A	1508	1454	20.54
16	A	1498	1444	1.86
17	A	1496	1443	3.96
18	A	1490	1437	1.88
19	A	1430	1379	6.35
20	A	1420	1369	10.51
21	A	1409	1359	3.70
22	A	1382	1333	0.69
23	A	1349	1301	0.48
24	A	1323	1276	3.66
25	A	1255	1210	30.81
26	A	1196	1154	2.70
27	A	1178	1136	8.00
28	A	1147	1106	0.66
29	A	1085	1046	2.38
30	A	1037	1000	10.00
31	A	989	953	2.11
32	A	968	934	0.20
33	A	935	902	0.72
34	A	919	886	2.03
35	A	895	863	3.93
36	A	785	757	3.28
37	A	681	656	3.69
38	A	477	460	0.48
39	A	406	392	0.67
40	A	372	358	0.17
41	A	363	350	0.30
42	A	335	323	1.48
43	A	251	242	1.11
44	A	236	228	1.85
45	A	227	219	0.20
46	A	197	190	1.51
47	A	167	161	16.14
48	A	60	58	1.80

Unscaled Zero Point Vibrational Energy (zpe) 35013.9 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 33760.4 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/6-31+G**

A	B	C
0.12167	0.06969	0.04732

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.186	-1.658	0.119
H2	-2.085	-2.059	-0.361
H3	-0.349	-2.310	-0.144
H4	-1.330	-1.723	1.205
C5	0.548	1.880	-0.034
H6	-0.270	2.521	0.310
H7	1.469	2.258	0.422
H8	0.643	1.988	-1.120
S9	1.782	-0.625	-0.102
H10	2.709	0.200	0.424
C11	0.300	0.419	0.351
H12	0.183	0.344	1.439
C13	-0.955	-0.200	-0.313
H14	-0.789	-0.184	-1.400
C15	-2.215	0.633	-0.012
H16	-2.379	0.723	1.069
H17	-2.164	1.641	-0.433
H18	-3.097	0.144	-0.439

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0953	1.0933	1.0972	3.9438	4.2827	4.7411	4.2633	3.1504	4.3261	2.5644	2.7615	1.5388	2.1539	2.5150	2.8276	3.4851	2.6857
H2	1.0953		1.7678	1.7706	4.7501	4.9724	5.6466	4.9395	4.1324	5.3574	3.5124	3.7632	2.1768	2.5053	2.7180	3.1423	3.7019	2.4263
H3	1.0933	1.7678		1.7682	4.2867	4.8529	4.9490	4.5177	2.7166	3.9962	2.8481	3.1357	2.2022	2.5082	3.4873	3.8460	4.3578	3.6966
H4	1.0972	1.7706	1.7682		4.2490	4.4656	4.9296	4.8037	3.5497	4.5412	2.8244	2.5729	2.1837	3.0742	2.7960	2.6653	3.8338	3.0519
C5	3.9438	4.7501	4.2867	4.2490		1.0950	1.0946	1.0953	2.7930	2.7753	1.5317	2.1599	2.5814	2.8139	3.0320	3.3357	2.7524	4.0582
H6	4.2827	4.9724	4.8529	4.4656	1.0950		1.7620	1.7784	3.7783	3.7784	2.1786	2.4940	2.8739	3.2425	2.7297	2.8735	2.2168	3.7686
H7	4.7411	5.6466	4.9490	4.9296	1.0946	1.7620		1.7706	2.9471	2.4034	2.1804	2.5201	3.5292	3.7929	4.0496	4.1927	3.7830	5.1047
H8	4.2633	4.9395	4.5177	4.8037	1.0953	1.7784	1.7706		3.0265	3.1388	2.1781	3.0765	2.8265	2.6168	3.3513	3.9402	2.9110	4.2251
S9	3.1504	4.1324	2.7166	3.5497	2.7930	3.7783	2.9471	3.0265		1.3478	1.8680	2.4230	2.7772	2.9131	4.1909	4.5276	4.5622	4.9506
H10	4.3261	5.3574	3.9962	4.5412	2.7753	3.7784	2.4034	3.1388	1.3478		2.4198	2.7260	3.7583	3.9637	4.9621	5.1551	5.1537	5.8702
C11	2.5644	3.5124	2.8481	2.8244	1.5317	2.1786	2.1804	2.1781	1.8680	2.4198		1.0971	1.5486	2.1487	2.5502	2.7902	2.8603	3.4987
H12	2.7615	3.7632	3.1357	2.5729	2.1599	2.4940	2.5201	3.0765	2.4230	2.7260	1.0971		2.1590	3.0475	2.8179	2.6160	3.2705	3.7851
C13	1.5388	2.1768	2.2022	2.1837	2.5814	2.8739	3.5292	2.8265	2.7772	3.7583	1.5486	2.1590		1.0999	1.5402	2.1888	2.2058	2.1736
H14	2.1539	2.5053	2.5082	3.0742	2.8139	3.2425	3.7929	2.6168	2.9131	3.9637	2.1487	3.0475	1.0999		2.1517	3.0743	2.4822	2.5222
C15	2.5150	2.7180	3.4873	2.7960	3.0320	2.7297	4.0496	3.3513	4.1909	4.9621	2.5502	2.8179	1.5402	2.1517		1.0975	1.0933	1.0951
H16	2.8276	3.1423	3.8460	2.6653	3.3357	2.8735	4.1927	3.9402	4.5276	5.1551	2.7902	2.6160	2.1888	3.0743	1.0975		1.7733	1.7680
H17	3.4851	3.7019	4.3578	3.8338	2.7524	2.2168	3.7830	2.9110	4.5622	5.1537	2.8603	3.2705	2.2058	2.4822	1.0933	1.7733		1.7636
H18	2.6857	2.4263	3.6966	3.0519	4.0582	3.7686	5.1047	4.2251	4.9506	5.8702	3.4987	3.7851	2.1736	2.5222	1.0951	1.7680	1.7636

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	112.324	C1	C13	H14	108.278
C1	C13	C15	109.535	H2	C1	H3	107.743
H2	C1	H4	107.716	H2	C1	C13	110.328
H3	C1	H4	107.642	H3	C1	C13	112.475
H4	C1	C13	110.756	C5	C11	S9	110.084
C5	C11	H12	109.377	C5	C11	C13	113.865
H6	C5	H7	107.166	H6	C5	H8	108.573
H6	C5	C11	110.979	H7	C5	H8	107.905
H7	C5	C11	111.150	H8	C5	C11	110.923
S9	C11	H12	106.698	S9	C11	C13	108.390
H10	S9	C11	96.264	C11	C13	H14	107.228
C11	C13	C15	111.303	H12	C11	C13	108.164
C13	C15	H16	111.046	C13	C15	H17	112.667
C13	C15	H18	109.984	H14	C13	C15	108.009
H16	C15	H17	108.074	H16	C15	H18	107.478
H17	C15	H18	107.386

Electronic energy levels

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

Number	Element	Mulliken	ESP
1	C	-0.572	-0.560
2	H	0.142	0.123
3	H	0.157	0.170
4	H	0.147	0.109
5	C	-0.650	-0.220
6	H	0.149	0.074
7	H	0.145	0.081
8	H	0.166	0.055
9	S	-0.071	-0.410
10	H	0.054	0.220
11	C	-0.069	-0.115
12	H	0.171	0.092
13	C	0.274	0.565
14	H	0.143	-0.036
15	C	-0.626	-0.437
16	H	0.149	0.103
17	H	0.144	0.092
18	H	0.147	0.092

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

	x	y	z	Total
	-0.974	1.398	0.592	1.804
CHELPG
AIM
ESP	-1.010	1.438	0.646	1.872

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.923	2.741	1.802
y	2.741	-49.122	0.831
z	1.802	0.831	-49.092

Traceless
	x	y	z
x	1.184	2.741	1.802
y	2.741	-0.615	0.831
z	1.802	0.831	-0.569

Polar
3z²-r²	-1.138
x²-y²	1.199
xy	2.741
xz	1.802
yz	0.831

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

	x	y	z
x	13.640	-0.349	-0.064
y	-0.349	12.262	-0.045
z	-0.064	-0.045	10.148

<r²> (average value of r²) Å²

<r²>	253.211
(<r²>)^1/2	15.913

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

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

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/6-31+G**

States and conformations

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