CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-44.374510
Energy at 298.15K	-44.387800
Nuclear repulsion energy	145.083572

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3276	2960	47.03
2	A	3271	2955	50.52
3	A	3265	2950	73.17
4	A	3254	2940	61.05
5	A	3248	2934	114.76
6	A	3235	2922	1.65
7	A	3220	2909	20.38
8	A	3190	2882	29.27
9	A	3182	2874	51.65
10	A	3181	2874	7.35
11	A	3174	2868	22.08
12	A	2854	2578	15.50
13	A	1654	1494	2.14
14	A	1637	1479	14.63
15	A	1635	1477	4.68
16	A	1626	1469	2.29
17	A	1622	1466	1.81
18	A	1617	1461	1.07
19	A	1561	1410	3.19
20	A	1551	1401	3.58
21	A	1544	1395	1.38
22	A	1519	1372	1.06
23	A	1470	1328	0.50
24	A	1438	1299	6.30
25	A	1369	1237	39.09
26	A	1295	1170	2.94
27	A	1277	1153	7.53
28	A	1238	1119	0.94
29	A	1168	1055	2.32
30	A	1120	1012	6.68
31	A	1061	959	0.56
32	A	1037	937	0.05
33	A	1002	906	0.30
34	A	986	891	1.80
35	A	970	876	4.47
36	A	845	764	3.65
37	A	739	668	4.83
38	A	503	454	0.63
39	A	431	389	0.71
40	A	398	360	0.27
41	A	385	348	0.37
42	A	353	319	1.41
43	A	274	247	1.05
44	A	249	225	4.04
45	A	243	219	0.35
46	A	206	186	1.65
47	A	184	166	16.63
48	A	58	52	2.44

Unscaled Zero Point Vibrational Energy (zpe) 37306.5 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 33702.7 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/CEP-121G*

A	B	C
0.12205	0.06956	0.04741

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.437	-1.380	0.122
H2	-2.417	-1.457	-0.343
H3	-0.876	-2.269	-0.144
H4	-1.581	-1.389	1.201
C5	1.348	1.417	-0.018
H6	0.803	2.252	0.412
H7	2.356	1.448	0.385
H8	1.413	1.561	-1.093
S9	1.732	-1.330	-0.226
H10	2.855	-0.941	0.387
C11	0.664	0.082	0.319
H12	0.557	0.000	1.397
C13	-0.737	-0.082	-0.327
H14	-0.599	-0.123	-1.407
C15	-1.647	1.122	-0.010
H16	-1.737	1.276	1.065
H17	-1.286	2.044	-0.453
H18	-2.646	0.944	-0.400

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0873	1.0842	1.0890	3.9496	4.2777	4.7387	4.2718	3.1883	4.3220	2.5675	2.7401	1.5418	2.1497	2.5145	2.8349	3.4756	2.6719
H2	1.0873		1.7536	1.7572	4.7473	4.9694	5.6346	4.9332	4.1524	5.3467	3.5070	3.7409	2.1710	2.4930	2.7116	3.1483	3.6807	2.4127
H3	1.0842	1.7536		1.7555	4.3068	4.8551	4.9540	4.5616	2.7732	3.9951	2.8486	3.0947	2.1991	2.5061	3.4803	3.8436	4.3438	3.6779
H4	1.0890	1.7572	1.7555		4.2351	4.4232	4.9207	4.7882	3.6080	4.5319	2.8253	2.5571	2.1808	3.0612	2.7882	2.6730	3.8219	3.0237
C5	3.9496	4.7473	4.3068	4.2351		1.0861	1.0863	1.0866	2.7809	2.8275	1.5371	2.1529	2.5861	2.8451	3.0094	3.2726	2.7418	4.0397
H6	4.2777	4.9694	4.8551	4.4232	1.0861		1.7494	1.7649	3.7550	3.7958	2.1767	2.4707	2.8925	3.3045	2.7311	2.7987	2.2701	3.7769
H7	4.7387	5.6346	4.9540	4.9207	1.0863	1.7494		1.7569	2.9115	2.4404	2.1754	2.5213	3.5232	3.7970	4.0358	4.1531	3.7841	5.0882
H8	4.2718	4.9332	4.5616	4.7882	1.0866	1.7649	1.7569		3.0340	3.2445	2.1774	3.0608	2.8119	2.6428	3.2756	3.8290	2.8154	4.1634
S9	3.1883	4.1524	2.7732	3.6080	2.7809	3.7550	2.9115	3.0340		1.3368	1.8522	2.4051	2.7675	2.8787	4.1801	4.5269	4.5318	4.9361
H10	4.3220	5.3467	3.9951	4.5319	2.8275	3.7958	2.4404	3.2445	1.3368		2.4186	2.6806	3.7608	3.9775	4.9677	5.1441	5.1728	5.8676
C11	2.5675	3.5070	2.8486	2.8253	1.5371	2.1767	2.1754	2.1774	1.8522	2.4186		1.0864	1.5513	2.1496	2.5556	2.7837	2.8717	3.4953
H12	2.7401	3.7409	3.0947	2.5571	2.1529	2.4707	2.5213	3.0608	2.4051	2.6806	1.0864		2.1571	3.0363	2.8454	2.6464	3.3159	3.7923
C13	1.5418	2.1710	2.1991	2.1808	2.5861	2.8925	3.5232	2.8119	2.7675	3.7608	1.5513	2.1571		1.0899	1.5425	2.1872	2.1996	2.1690
H14	2.1497	2.4930	2.5061	3.0612	2.8451	3.3045	3.7970	2.6428	2.8787	3.9775	2.1496	3.0363	1.0899		2.1447	3.0599	2.4653	2.5180
C15	2.5145	2.7116	3.4803	2.7882	3.0094	2.7311	4.0358	3.2756	4.1801	4.9677	2.5556	2.8454	1.5425	2.1447		1.0893	1.0850	1.0870
H16	2.8349	3.1483	3.8436	2.6730	3.2726	2.7987	4.1531	3.8290	4.5269	5.1441	2.7837	2.6464	2.1872	3.0599	1.0893		1.7595	1.7554
H17	3.4756	3.6807	4.3438	3.8219	2.7418	2.2701	3.7841	2.8154	4.5318	5.1728	2.8717	3.3159	2.1996	2.4653	1.0850	1.7595		1.7499
H18	2.6719	2.4127	3.6779	3.0237	4.0397	3.7769	5.0882	4.1634	4.9361	5.8676	3.4953	3.7923	2.1690	2.5180	1.0870	1.7554	1.7499

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	112.213	C1	C13	H14	108.319
C1	C13	C15	109.223	H2	C1	H3	107.709
H2	C1	H4	107.691	H2	C1	C13	110.123
H3	C1	H4	107.761	H3	C1	C13	112.573
H4	C1	C13	110.803	C5	C11	S9	109.923
C5	C11	H12	109.086	C5	C11	C13	113.721
H6	C5	H7	107.276	H6	C5	H8	108.649
H6	C5	C11	110.984	H7	C5	H8	107.915
H7	C5	C11	110.868	H8	C5	C11	111.011
S9	C11	H12	106.955	S9	C11	C13	108.485
H10	S9	C11	97.333	C11	C13	H14	107.668
C11	C13	C15	111.383	H12	C11	C13	108.442
C13	C15	H16	111.247	C13	C15	H17	112.515
C13	C15	H18	109.942	H14	C13	C15	107.886
H16	C15	H17	108.044	H16	C15	H18	107.538
H17	C15	H18	107.352

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.544
2	H	0.168
3	H	0.194
4	H	0.151
5	C	-0.534
6	H	0.174
7	H	0.170
8	H	0.175
9	S	-0.182
10	H	0.110
11	C	-0.134
12	H	0.173
13	C	-0.015
14	H	0.161
15	C	-0.577
16	H	0.155
17	H	0.181
18	H	0.175

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

	x	y	z	Total
	-0.450	1.619	0.785	1.855
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.461	2.025	2.612
y	2.025	-50.437	-0.191
z	2.612	-0.191	-47.769

Traceless
	x	y	z
x	3.642	2.025	2.612
y	2.025	-3.822	-0.191
z	2.612	-0.191	0.180

Polar
3z²-r²	0.360
x²-y²	4.976
xy	2.025
xz	2.612
yz	-0.191

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

	x	y	z
x	11.996	-0.712	-0.005
y	-0.712	11.275	0.268
z	-0.005	0.268	9.107

<r²> (average value of r²) Å²

<r²>	183.640
(<r²>)^1/2	13.551

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

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

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