CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-593.926344
Energy at 298.15K	-593.939228
Nuclear repulsion energy	319.737145

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 LSDA/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3024	15.73
2	A	3047	3014	24.49
3	A	3044	3011	6.94
4	A	3041	3008	12.67
5	A	3035	3002	19.37
6	A	3030	2997	10.19
7	A	2961	2929	14.97
8	A	2960	2927	23.11
9	A	2955	2923	16.60
10	A	2947	2915	12.43
11	A	2925	2893	1.52
12	A	2622	2593	3.77
13	A	1437	1421	6.10
14	A	1428	1412	4.36
15	A	1416	1401	30.75
16	A	1407	1392	2.15
17	A	1403	1388	8.36
18	A	1399	1384	1.74
19	A	1347	1332	16.82
20	A	1335	1320	22.65
21	A	1330	1316	7.29
22	A	1318	1303	3.22
23	A	1287	1273	1.14
24	A	1257	1243	1.52
25	A	1191	1178	15.22
26	A	1171	1158	3.05
27	A	1147	1135	2.76
28	A	1129	1116	3.42
29	A	1085	1073	1.74
30	A	1006	995	12.53
31	A	945	934	4.80
32	A	939	929	1.73
33	A	924	914	2.09
34	A	891	881	1.65
35	A	871	862	3.87
36	A	793	784	3.19
37	A	693	685	1.22
38	A	473	468	0.33
39	A	395	391	0.70
40	A	367	363	0.20
41	A	356	352	0.02
42	A	328	324	0.73
43	A	250	247	1.24
44	A	241	238	2.19
45	A	231	228	0.45
46	A	203	201	5.91
47	A	193	191	7.40
48	A	81	81	0.79

Unscaled Zero Point Vibrational Energy (zpe) 33943.6 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 33573.6 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 LSDA/cc-pVTZ

A	B	C
0.12588	0.07366	0.04970

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.106	-1.633	0.078
H2	-1.990	-2.070	-0.408
H3	-0.232	-2.245	-0.190
H4	-1.248	-1.715	1.169
C5	0.531	1.848	-0.062
H6	-0.314	2.494	0.222
H7	1.432	2.256	0.418
H8	0.670	1.911	-1.152
S9	1.725	-0.614	-0.070
H10	2.657	0.313	0.263
C11	0.285	0.425	0.349
H12	0.136	0.365	1.443
C13	-0.932	-0.187	-0.317
H14	-0.758	-0.135	-1.409
C15	-2.180	0.593	0.021
H16	-2.332	0.620	1.113
H17	-2.145	1.629	-0.343
H18	-3.064	0.114	-0.422

Atom - Atom Distances (Å)

	C1	H2	H3	H4	C5	H6	H7	H8	S9	H10	C11	H12	C13	H14	C15	H16	H17	H18
C1		1.0994	1.1003	1.1026	3.8491	4.2049	4.6561	4.1504	3.0130	4.2404	2.4989	2.7192	1.5084	2.1396	2.4721	2.7657	3.4493	2.6712
H2	1.0994		1.7799	1.7783	4.6719	4.9031	5.5773	4.8452	4.0048	5.2651	3.4606	3.7247	2.1614	2.5033	2.7046	3.1097	3.7034	2.4342
H3	1.1003	1.7799		1.7769	4.1654	4.7577	4.8366	4.3602	2.5508	3.8851	2.7726	3.0998	2.1771	2.4933	3.4487	3.7835	4.3235	3.6932
H4	1.1026	1.7783	1.7769		4.1685	4.4148	4.8495	4.7131	3.4043	4.4925	2.7576	2.5134	2.1543	3.0632	2.7415	2.5756	3.7783	3.0291
C5	3.8491	4.6719	4.1654	4.1685		1.1006	1.0994	1.1010	2.7363	2.6420	1.5011	2.1493	2.5197	2.7214	2.9878	3.3286	2.6993	4.0076
H6	4.2049	4.9031	4.7577	4.4148	1.1006		1.7733	1.7874	3.7286	3.6853	2.1576	2.4957	2.8044	3.1253	2.6711	2.8942	2.1023	3.6940
H7	4.6561	5.5773	4.8366	4.8495	1.0994	1.7733		1.7788	2.9251	2.3011	2.1613	2.5114	3.4784	3.7209	3.9958	4.1623	3.7104	5.0509
H8	4.1504	4.8452	4.3602	4.7131	1.1010	1.7874	1.7788		2.9427	2.9160	2.1467	3.0673	2.7689	2.5075	3.3511	3.9752	2.9421	4.2076
S9	3.0130	4.0048	2.5508	3.4043	2.7363	3.7286	2.9251	2.9427		1.3555	1.8247	2.4022	2.7028	2.8613	4.0882	4.4024	4.4816	4.8573
H10	4.2404	5.2651	3.8851	4.4925	2.6420	3.6853	2.3011	2.9160	1.3555		2.3759	2.7834	3.6697	3.8279	4.8504	5.0695	5.0153	5.7652
C11	2.4989	3.4606	2.7726	2.7576	1.5011	2.1576	2.1613	2.1467	1.8247	2.3759		1.1054	1.5167	2.1191	2.4920	2.7328	2.7987	3.4509
H12	2.7192	3.7247	3.0998	2.5134	2.1493	2.4957	2.5114	3.0673	2.4022	2.7834	1.1054		2.1312	3.0297	2.7270	2.5029	3.1608	3.7125
C13	1.5084	2.1614	2.1771	2.1543	2.5197	2.8044	3.4784	2.7689	2.7028	3.6697	1.5167	2.1312		1.1071	1.5099	2.1576	2.1845	2.1558
H14	2.1396	2.5033	2.4933	3.0632	2.7214	3.1253	3.7209	2.5075	2.8613	3.8279	2.1191	3.0297	1.1071		2.1439	3.0670	2.4845	2.5211
C15	2.4721	2.7046	3.4487	2.7415	2.9878	2.6711	3.9958	3.3511	4.0882	4.8504	2.4920	2.7270	1.5099	2.1439		1.1028	1.0984	1.0994
H16	2.7657	3.1097	3.7835	2.5756	3.3286	2.8942	4.1623	3.9752	4.4024	5.0695	2.7328	2.5029	2.1576	3.0670	1.1028		1.7807	1.7746
H17	3.4493	3.7034	4.3235	3.7783	2.6993	2.1023	3.7104	2.9421	4.4816	5.0153	2.7987	3.1608	2.1845	2.4845	1.0984	1.7807		1.7742
H18	2.6712	2.4342	3.6932	3.0291	4.0076	3.6940	5.0509	4.2076	4.8573	5.7652	3.4509	3.7125	2.1558	2.5211	1.0994	1.7746	1.7742

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	111.387	C1	C13	H14	108.807
C1	C13	C15	109.974	H2	C1	H3	108.027
H2	C1	H4	107.717	H2	C1	C13	110.983
H3	C1	H4	107.526	H3	C1	C13	112.188
H4	C1	C13	110.226	C5	C11	S9	110.342
C5	C11	H12	110.169	C5	C11	C13	113.217
H6	C5	H7	107.425	H6	C5	H8	108.563
H6	C5	C11	111.125	H7	C5	H8	107.880
H7	C5	C11	111.492	H8	C5	C11	110.227
S9	C11	H12	107.586	S9	C11	C13	107.615
H10	S9	C11	95.540	C11	C13	H14	106.690
C11	C13	C15	110.844	H12	C11	C13	107.706
C13	C15	H16	110.372	C13	C15	H17	112.808
C13	C15	H18	110.432	H14	C13	C15	109.040
H16	C15	H17	107.992	H16	C15	H18	107.380
H17	C15	H18	107.657

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.334
2	H	0.112
3	H	0.126
4	H	0.112
5	C	-0.359
6	H	0.115
7	H	0.118
8	H	0.131
9	S	-0.151
10	H	0.096
11	C	-0.125
12	H	0.140
13	C	-0.099
14	H	0.129
15	C	-0.356
16	H	0.112
17	H	0.118
18	H	0.117

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

	x	y	z	Total
	-0.901	1.298	0.381	1.626
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.296	2.795	1.064
y	2.795	-48.313	0.677
z	1.064	0.677	-48.916

Traceless
	x	y	z
x	1.319	2.795	1.064
y	2.795	-0.207	0.677
z	1.064	0.677	-1.112

Polar
3z²-r²	-2.223
x²-y²	1.018
xy	2.795
xz	1.064
yz	0.677

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

	x	y	z
x	14.205	-0.147	-0.009
y	-0.147	12.780	0.145
z	-0.009	0.145	10.079

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/cc-pVTZ

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: LSDA/cc-pVTZ

States and conformations

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