CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-590.790963
Energy at 298.15K	-590.803773
Nuclear repulsion energy	306.545015

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3085	3035	8.04
2	A	3067	3017	21.29
3	A	3063	3013	20.14
4	A	3058	3008	21.88
5	A	3050	3000	11.19
6	A	3010	2961	13.68
7	A	3006	2957	6.17
8	A	2981	2932	21.57
9	A	2977	2928	8.10
10	A	2969	2920	4.07
11	A	2960	2911	8.83
12	A	2404	2365	33.02
13	A	1506	1481	17.60
14	A	1499	1474	13.34
15	A	1496	1472	15.72
16	A	1489	1464	8.94
17	A	1471	1447	5.68
18	A	1451	1428	9.83
19	A	1398	1376	4.00
20	A	1396	1373	43.21
21	A	1361	1339	2.40
22	A	1338	1316	0.81
23	A	1308	1287	0.28
24	A	1286	1265	6.43
25	A	1248	1227	5.83
26	A	1219	1199	5.50
27	A	1182	1162	0.25
28	A	1142	1123	2.54
29	A	1078	1060	1.06
30	A	1047	1030	0.43
31	A	1034	1017	4.99
32	A	981	964	17.89
33	A	944	928	1.70
34	A	870	856	11.33
35	A	858	844	0.84
36	A	789	776	6.03
37	A	770	757	15.22
38	A	710	699	2.48
39	A	458	451	0.35
40	A	400	393	0.03
41	A	385	378	2.04
42	A	268	264	0.66
43	A	249	245	0.65
44	A	214	210	0.44
45	A	205	201	1.91
46	A	137	134	26.22
47	A	106	105	0.81
48	A	76	75	10.63

Unscaled Zero Point Vibrational Energy (zpe) 34496.9 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 33931.1 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/3-21G

A	B	C
0.15577	0.05053	0.04071

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

Geometric Data calculated at LSDA/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.066	1.842	0.019
H2	-1.115	1.967	-0.306
H3	-0.018	2.033	1.109
H4	0.555	2.597	-0.496
S5	-2.207	-0.383	-0.130
H6	-2.623	-1.658	0.226
C7	-0.416	-0.591	0.437
H8	-0.371	-0.426	1.529
H9	-0.096	-1.617	0.193
C10	0.441	0.437	-0.275
H11	0.383	0.241	-1.366
C12	2.510	-1.048	-0.184
H13	3.579	-1.088	0.090
H14	2.000	-1.878	0.339
H15	2.427	-1.229	-1.272
C16	1.894	0.296	0.177
H17	2.478	1.114	-0.291
H18	1.934	0.460	1.274

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1058	1.1073	1.1047	3.0920	4.3400	2.4931	2.7411	3.4635	1.5220	2.1643	3.8771	4.6765	4.2673	4.1613	2.5012	2.6638	2.7357
H2	1.1058		1.7919	1.7950	2.5973	3.9620	2.7532	3.1053	3.7590	2.1821	2.5194	4.7170	5.6142	4.9905	4.8681	3.4756	3.6929	3.7503
H3	1.1073	1.7919		1.7949	3.4882	4.6037	2.7376	2.5191	3.7638	2.1613	3.0818	4.1900	4.8692	4.4677	4.7211	2.7461	3.0051	2.5123
H4	1.1047	1.7950	1.7949		4.0797	5.3597	3.4605	3.7540	4.3193	2.1741	2.5175	4.1487	4.8027	4.7764	4.3302	2.7463	2.4373	3.0990
S5	3.0920	2.5973	3.4882	4.0797		1.3875	1.8896	2.4746	2.4660	2.7759	2.9370	4.7640	5.8325	4.4894	4.8474	4.1682	4.9209	4.4530
H6	4.3400	3.9620	4.6037	5.3597	1.3875		2.4603	2.8789	2.5271	3.7454	3.8956	5.1851	6.2291	4.6297	5.2850	4.9217	5.8283	5.1332
C7	2.4931	2.7532	2.7376	3.4605	1.8896	2.4603		1.1050	1.1023	1.5159	2.1402	3.0264	4.0408	2.7399	3.3786	2.4883	3.4368	2.7071
H8	2.7411	3.1053	2.5191	3.7540	2.4746	2.8789	1.1050		1.8104	2.1576	3.0644	3.4088	4.2551	3.0243	4.0396	2.7346	3.7142	2.4823
H9	3.4635	3.7590	3.7638	4.3193	2.4660	2.5271	1.1023	1.8104		2.1742	2.4722	2.6941	3.7143	2.1178	2.9437	2.7604	3.7838	3.0987
C10	1.5220	2.1821	2.1613	2.1741	2.7759	3.7454	1.5159	2.1576	2.1742		1.1102	2.5491	3.5078	2.8582	2.7782	1.5282	2.1465	2.1513
H11	2.1643	2.5194	3.0818	2.5175	2.9370	3.8956	2.1402	3.0644	2.4722	1.1102		2.7539	3.7547	3.1642	2.5199	2.1599	2.5112	3.0694
C12	3.8771	4.7170	4.1900	4.1487	4.7640	5.1851	3.0264	3.4088	2.6941	2.5491	2.7539		1.1039	1.1051	1.1060	1.5221	2.1654	2.1750
H13	4.6765	5.6142	4.8692	4.8027	5.8325	6.2291	4.0408	4.2551	3.7143	3.5078	3.7547	1.1039		1.7827	1.7891	2.1816	2.4908	2.5493
H14	4.2673	4.9905	4.4677	4.7764	4.4894	4.6297	2.7399	3.0243	2.1178	2.8582	3.1642	1.1051	1.7827		1.7884	2.1825	3.0946	2.5184
H15	4.1613	4.8681	4.7211	4.3302	4.8474	5.2850	3.3786	4.0396	2.9437	2.7782	2.5199	1.1060	1.7891	1.7884		2.1699	2.5408	3.0944
C16	2.5012	3.4756	2.7461	2.7463	4.1682	4.9217	2.4883	2.7346	2.7604	1.5282	2.1599	1.5221	2.1816	2.1825	2.1699		1.1083	1.1100
H17	2.6638	3.6929	3.0051	2.4373	4.9209	5.8283	3.4368	3.7142	3.7838	2.1465	2.5112	2.1654	2.4908	3.0946	2.5408	1.1083		1.7808
H18	2.7357	3.7503	2.5123	3.0990	4.4530	5.1332	2.7071	2.4823	3.0987	2.1513	3.0694	2.1750	2.5493	2.5184	3.0944	1.1100	1.7808

picture of 1-Butanethiol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	110.305	C1	C10	H11	109.628
C1	C10	C16	110.172	H2	C1	H3	108.133
H2	C1	H4	108.585	H2	C1	C10	111.290
H3	C1	H4	108.475	H3	C1	C10	109.560
H4	C1	C10	110.716	S5	C7	H8	108.601
S5	C7	H9	108.121	S5	C7	C10	108.705
H6	S5	C7	96.101	C7	C10	H11	108.179
C7	C10	C16	109.654	H8	C7	H9	110.209
H8	C7	C10	109.830	H9	C7	C10	111.305
C10	C16	C12	113.374	C10	C16	H17	107.943
C10	C16	H18	108.214	H11	C10	C16	108.863
C12	C16	H17	109.813	C12	C16	H18	110.465
H13	C12	H14	107.606	H13	C12	H15	108.108
H13	C12	C16	111.364	H14	C12	H15	107.957
H14	C12	C16	111.362	H15	C12	C16	110.304
H17	C16	H18	106.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.608
2	H	0.242
3	H	0.209
4	H	0.213
5	S	-0.015
6	H	0.099
7	C	-0.637
8	H	0.243
9	H	0.248
10	C	-0.260
11	H	0.226
12	C	-0.633
13	H	0.218
14	H	0.209
15	H	0.215
16	C	-0.393
17	H	0.216
18	H	0.206

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

	x	y	z	Total
	1.662	-1.028	0.685	2.071
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.246	3.007	-1.229
y	3.007	-44.914	-1.106
z	-1.229	-1.106	-48.512

Traceless
	x	y	z
x	-3.533	3.007	-1.229
y	3.007	4.464	-1.106
z	-1.229	-1.106	-0.932

Polar
3z²-r²	-1.864
x²-y²	-5.331
xy	3.007
xz	-1.229
yz	-1.106

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

	x	y	z
x	12.097	0.560	0.256
y	0.560	9.849	-0.299
z	0.256	-0.299	7.886

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)

using model chemistry: LSDA/3-21G

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 (1-Butanethiol, 2-methyl-)

using model chemistry: LSDA/3-21G

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 2-methyl-)