CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-593.836057
Energy at 298.15K	-593.849420
HF Energy	-593.836057
Nuclear repulsion energy	315.573357

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3295	2961	32.92
2	A	3292	2958	39.50
3	A	3284	2950	50.94
4	A	3274	2942	47.89
5	A	3268	2936	83.93
6	A	3256	2926	1.31
7	A	3235	2907	20.48
8	A	3214	2888	22.77
9	A	3206	2881	38.91
10	A	3199	2875	17.86
11	A	3195	2871	5.52
12	A	2913	2617	27.00
13	A	1668	1499	2.35
14	A	1652	1484	14.09
15	A	1650	1483	4.28
16	A	1640	1474	2.79
17	A	1638	1471	1.79
18	A	1632	1466	0.73
19	A	1579	1418	4.06
20	A	1568	1409	4.02
21	A	1560	1402	1.74
22	A	1530	1374	1.32
23	A	1487	1336	0.58
24	A	1454	1307	5.92
25	A	1387	1246	38.17
26	A	1307	1174	3.33
27	A	1291	1160	7.42
28	A	1250	1123	1.22
29	A	1182	1062	2.72
30	A	1131	1016	6.79
31	A	1075	966	0.76
32	A	1048	942	0.07
33	A	1017	913	0.59
34	A	993	892	2.11
35	A	985	885	5.42
36	A	852	765	3.33
37	A	745	669	4.86
38	A	511	459	0.56
39	A	438	394	0.63
40	A	403	362	0.20
41	A	393	353	0.36
42	A	359	323	1.40
43	A	278	250	1.66
44	A	255	229	3.62
45	A	247	222	0.37
46	A	213	192	2.56
47	A	192	172	16.58
48	A	61	55	2.26

Unscaled Zero Point Vibrational Energy (zpe) 37648.3 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 33827.0 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 HF/6-31G*

A	B	C
0.12312	0.07016	0.04780

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

Geometric Data calculated at HF/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.215	-1.638	0.123
H2	-2.122	-2.010	-0.342
H3	-0.411	-2.308	-0.149
H4	-1.347	-1.698	1.199
C5	0.570	1.860	-0.029
H6	-0.222	2.504	0.331
H7	1.494	2.215	0.412
H8	0.648	1.974	-1.105
S9	1.771	-0.629	-0.104
H10	2.704	0.144	0.425
C11	0.308	0.404	0.349
H12	0.197	0.330	1.424
C13	-0.953	-0.193	-0.315
H14	-0.793	-0.185	-1.390
C15	-2.196	0.654	-0.015
H16	-2.351	0.757	1.055
H17	-2.137	1.645	-0.443
H18	-3.078	0.177	-0.428

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0844	1.0816	1.0862	3.9300	4.2643	4.7188	4.2455	3.1599	4.3162	2.5573	2.7498	1.5326	2.1398	2.4967	2.8102	3.4572	2.6588
H2	1.0844		1.7472	1.7527	4.7241	4.9431	5.6114	4.9114	4.1368	5.3402	3.4935	3.7376	2.1605	2.4887	2.6845	3.1082	3.6567	2.3885
H3	1.0816	1.7472		1.7511	4.2837	4.8398	4.9398	4.5138	2.7535	4.0061	2.8499	3.1315	2.1902	2.4892	3.4611	3.8225	4.3244	3.6565
H4	1.0862	1.7527	1.7511		4.2243	4.4359	4.8995	4.7721	3.5446	4.5175	2.8073	2.5591	2.1711	3.0500	2.7797	2.6565	3.8082	3.0267
C5	3.9300	4.7241	4.2837	4.2243		1.0828	1.0836	1.0840	2.7644	2.7757	1.5267	2.1427	2.5719	2.8091	3.0181	3.3056	2.7476	4.0377
H6	4.2643	4.9431	4.8398	4.4359	1.0828		1.7424	1.7597	3.7387	3.7606	2.1655	2.4689	2.8676	3.2431	2.7277	2.8477	2.2372	3.7614
H7	4.7188	5.6114	4.9398	4.8995	1.0836	1.7424		1.7531	2.9036	2.3984	2.1657	2.5020	3.5089	3.7732	4.0298	4.1625	3.7742	5.0760
H8	4.2455	4.9114	4.5138	4.7721	1.0840	1.7597	1.7531		3.0067	3.1498	2.1664	3.0496	2.8074	2.6114	3.3193	3.8908	2.8811	4.1916
S9	3.1599	4.1368	2.7535	3.5446	2.7644	3.7387	2.9036	3.0067		1.3229	1.8480	2.3949	2.7666	2.9025	4.1704	4.5009	4.5347	4.9264
H10	4.3162	5.3402	4.0061	4.5175	2.7757	3.7606	2.3984	3.1498	1.3229		2.4122	2.7057	3.7467	3.9544	4.9468	5.1314	5.1432	5.8454
C11	2.5573	3.4935	2.8499	2.8073	1.5267	2.1655	2.1657	2.1664	1.8480	2.4122		1.0835	1.5445	2.1408	2.5424	2.7734	2.8541	3.4812
H12	2.7498	3.7376	3.1315	2.5591	2.1427	2.4689	2.5020	3.0496	2.3949	2.7057	1.0835		2.1492	3.0276	2.8112	2.6095	3.2659	3.7656
C13	1.5326	2.1605	2.1902	2.1711	2.5719	2.8676	3.5089	2.8074	2.7666	3.7467	1.5445	2.1492		1.0874	1.5337	2.1758	2.1906	2.1602
H14	2.1398	2.4887	2.4892	3.0500	2.8091	3.2431	3.7732	2.6114	2.9025	3.9544	2.1408	3.0276	1.0874		2.1362	3.0489	2.4604	2.5059
C15	2.4967	2.6845	3.4611	2.7797	3.0181	2.7277	4.0298	3.3193	4.1704	4.9468	2.5424	2.8112	1.5337	2.1362		1.0865	1.0819	1.0843
H16	2.8102	3.1082	3.8225	2.6565	3.3056	2.8477	4.1625	3.8908	4.5009	5.1314	2.7734	2.6095	2.1758	3.0489	1.0865		1.7554	1.7508
H17	3.4572	3.6567	4.3244	3.8082	2.7476	2.2372	3.7742	2.8811	4.5347	5.1432	2.8541	3.2659	2.1906	2.4604	1.0819	1.7554		1.7441
H18	2.6588	2.3885	3.6565	3.0267	4.0377	3.7614	5.0760	4.1916	4.9264	5.8454	3.4812	3.7656	2.1602	2.5059	1.0843	1.7508	1.7441

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	112.420	C1	C13	H14	108.320
C1	C13	C15	109.031	H2	C1	H3	107.539
H2	C1	H4	107.699	H2	C1	C13	110.118
H3	C1	H4	107.759	H3	C1	C13	112.684
H4	C1	C13	110.851	C5	C11	S9	109.633
C5	C11	H12	109.178	C5	C11	C13	113.737
H6	C5	H7	107.083	H6	C5	H8	108.603
H6	C5	C11	111.025	H7	C5	H8	107.956
H7	C5	C11	110.997	H8	C5	C11	111.030
S9	C11	H12	106.639	S9	C11	C13	108.946
H10	S9	C11	97.682	C11	C13	H14	107.590
C11	C13	C15	111.365	H12	C11	C13	108.461
C13	C15	H16	111.133	C13	C15	H17	112.610
C13	C15	H18	110.026	H14	C13	C15	107.965
H16	C15	H17	108.096	H16	C15	H18	107.520
H17	C15	H18	107.247

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.484
2	H	0.163
3	H	0.191
4	H	0.157
5	C	-0.478
6	H	0.172
7	H	0.166
8	H	0.178
9	S	-0.070
10	H	0.082
11	C	-0.294
12	H	0.192
13	C	-0.165
14	H	0.176
15	C	-0.484
16	H	0.158
17	H	0.170
18	H	0.169

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

	x	y	z	Total
	-0.967	1.434	0.723	1.875
CHELPG	-0.941	1.430	0.759	1.873
AIM
ESP	-0.997	1.465	0.772	1.933

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.494	2.641	2.109
y	2.641	-49.117	0.716
z	2.109	0.716	-48.469

Traceless
	x	y	z
x	1.299	2.641	2.109
y	2.641	-1.136	0.716
z	2.109	0.716	-0.163

Polar
3z²-r²	-0.327
x²-y²	1.623
xy	2.641
xz	2.109
yz	0.716

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

	x	y	z
x	11.383	-0.301	0.066
y	-0.301	9.871	0.243
z	0.066	0.243	8.230

<r²> (average value of r²) Å²

<r²>	250.866
(<r²>)^1/2	15.839

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

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

States and conformations

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