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	-44.252959
Energy at 298.15K	-44.266054
Nuclear repulsion energy	141.470057

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	3296	3008	25.66
2	A	3248	2964	50.78
3	A	3233	2950	162.06
4	A	3223	2941	85.60
5	A	3220	2939	19.02
6	A	3210	2929	23.41
7	A	3185	2906	13.73
8	A	3162	2885	17.43
9	A	3146	2871	21.34
10	A	3139	2864	79.69
11	A	3132	2858	21.57
12	A	2691	2456	29.54
13	A	1647	1503	10.30
14	A	1641	1498	13.08
15	A	1640	1496	2.85
16	A	1638	1495	2.50
17	A	1631	1489	1.18
18	A	1615	1474	8.92
19	A	1557	1421	11.46
20	A	1556	1420	3.35
21	A	1519	1386	3.71
22	A	1503	1372	2.87
23	A	1456	1329	1.41
24	A	1426	1302	29.13
25	A	1396	1274	8.16
26	A	1342	1224	6.82
27	A	1285	1173	1.45
28	A	1248	1139	3.91
29	A	1185	1081	1.18
30	A	1123	1025	1.88
31	A	1114	1017	1.51
32	A	1072	978	6.04
33	A	1001	914	0.17
34	A	955	871	5.64
35	A	935	853	2.44
36	A	865	789	0.66
37	A	821	749	11.73
38	A	736	672	8.41
39	A	487	445	0.21
40	A	416	380	0.61
41	A	403	367	1.60
42	A	268	245	0.11
43	A	243	222	1.27
44	A	218	199	0.14
45	A	207	189	2.24
46	A	146	133	23.21
47	A	89	81	2.06
48	A	46	42	13.52

Unscaled Zero Point Vibrational Energy (zpe) 37158.0 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 33906.7 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
0.14419	0.04855	0.03898

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	-0.482	1.839	-0.019
H2	-1.505	1.945	-0.366
H3	-0.461	2.091	1.040
H4	0.127	2.566	-0.547
S5	-2.544	-0.732	-0.329
H6	-2.994	-1.838	0.332
C7	-0.813	-0.652	0.450
H8	-0.933	-0.417	1.501
H9	-0.386	-1.639	0.350
C10	0.059	0.410	-0.253
H11	0.041	0.206	-1.322
C12	2.281	-0.966	-0.209
H13	3.326	-0.913	0.085
H14	1.864	-1.864	0.238
H15	2.246	-1.085	-1.290
C16	1.533	0.311	0.229
H17	2.068	1.174	-0.160
H18	1.562	0.398	1.316

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0845	1.0888	1.0869	3.3090	4.4664	2.5560	2.7571	3.4981	1.5451	2.1535	3.9416	4.6996	4.3914	4.1962	2.5410	2.6390	2.8347
H2	1.0845		1.7572	1.7559	2.8710	4.1248	2.8084	3.0641	3.8216	2.1934	2.5153	4.7774	5.6305	5.1207	4.9091	3.4998	3.6601	3.8239
H3	1.0888	1.7572		1.7586	3.7654	4.7282	2.8277	2.5934	3.7933	2.1828	3.0631	4.2916	4.9268	4.6572	4.7792	2.7925	2.9448	2.6516
H4	1.0869	1.7559	1.7586		4.2496	5.4697	3.4987	3.7715	4.3304	2.1773	2.4859	4.1507	4.7683	4.8234	4.2864	2.7689	2.4192	3.1986
S5	3.3090	2.8710	3.7654	4.2496		1.3653	1.8993	2.4575	2.4374	2.8429	2.9232	4.8314	5.8868	4.5863	4.8978	4.2442	4.9925	4.5647
H6	4.4664	4.1248	4.7282	5.4697	1.3653		2.4854	2.7627	2.6165	3.8365	4.0157	5.3740	6.3924	4.8598	5.5371	5.0121	5.9111	5.1700
C7	2.5560	2.8084	2.8277	3.4987	1.8993	2.4854		1.0831	1.0798	1.5440	2.1462	3.1790	4.1635	2.9468	3.5462	2.5454	3.4654	2.7375
H8	2.7571	3.0641	2.5934	3.7715	2.4575	2.7627	1.0831		1.7651	2.1781	3.0503	3.6818	4.5159	3.3935	4.2830	2.8684	3.7814	2.6318
H9	3.4981	3.8216	3.7933	4.3304	2.4374	2.6165	1.0798	1.7651		2.1816	2.5257	2.8062	3.7911	2.2640	3.1500	2.7375	3.7673	2.9789
C10	1.5451	2.1934	2.1828	2.1773	2.8429	3.8365	1.5440	2.1781	2.1816		1.0885	2.6139	3.5411	2.9452	2.8454	1.5538	2.1513	2.1725
H11	2.1535	2.5153	3.0631	2.4859	2.9232	4.0157	2.1462	3.0503	2.5257	1.0885		2.7612	3.7440	3.1687	2.5549	2.1542	2.5286	3.0504
C12	3.9416	4.7774	4.2916	4.1507	4.8314	5.3740	3.1790	3.6818	2.8062	2.6139	2.7612		1.0871	1.0865	1.0879	1.5433	2.1515	2.1687
H13	4.6996	5.6305	4.9268	4.7683	5.8868	6.3924	4.1635	4.5159	3.7911	3.5411	3.7440	1.0871		1.7506	1.7567	2.1759	2.4497	2.5192
H14	4.3914	5.1207	4.6572	4.8234	4.5863	4.8598	2.9468	3.3935	2.2640	2.9452	3.1687	1.0865	1.7506		1.7574	2.2001	3.0714	2.5242
H15	4.1962	4.9091	4.7792	4.2864	4.8978	5.5371	3.5462	4.2830	3.1500	2.8454	2.5549	1.0879	1.7567	1.7574		2.1831	2.5326	3.0754
C16	2.5410	3.4998	2.7925	2.7689	4.2442	5.0121	2.5454	2.8684	2.7375	1.5538	2.1542	1.5433	2.1759	2.2001	2.1831		1.0882	1.0902
H17	2.6390	3.6601	2.9448	2.4192	4.9925	5.9111	3.4654	3.7814	3.7673	2.1513	2.5286	2.1515	2.4497	3.0714	2.5326	1.0882		1.7425
H18	2.8347	3.8239	2.6516	3.1986	4.5647	5.1700	2.7375	2.6318	2.9789	2.1725	3.0504	2.1687	2.5192	2.5242	3.0754	1.0902	1.7425

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	111.674	C1	C10	H11	108.467
C1	C10	C16	110.157	H2	C1	H3	107.907
H2	C1	H4	107.924	H2	C1	C10	111.846
H3	C1	H4	107.857	H3	C1	C10	110.744
H4	C1	C10	110.417	S5	C7	H8	107.818
S5	C7	H9	106.538	S5	C7	C10	110.884
H6	S5	C7	97.824	C7	C10	H11	107.983
C7	C10	C16	110.507	H8	C7	H9	109.386
H8	C7	C10	110.794	H9	C7	C10	111.270
C10	C16	C12	115.123	C10	C16	H17	107.724
C10	C16	H18	109.243	H11	C10	C16	107.932
C12	C16	H17	108.450	C12	C16	H18	109.672
H13	C12	H14	107.291	H13	C12	H15	107.737
H13	C12	C16	110.424	H14	C12	H15	107.842
H14	C12	C16	112.402	H15	C12	C16	110.951
H17	C16	H18	106.242

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.482
2	H	0.173
3	H	0.135
4	H	0.147
5	S	0.038
6	H	0.043
7	C	-0.603
8	H	0.173
9	H	0.193
10	C	0.053
11	H	0.135
12	C	-0.479
13	H	0.150
14	H	0.141
15	H	0.144
16	C	-0.220
17	H	0.139
18	H	0.120

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

	x	y	z	Total
	1.762	-0.636	1.242	2.248
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.150	2.389	-3.014
y	2.389	-45.740	-2.169
z	-3.014	-2.169	-48.288

Traceless
	x	y	z
x	-5.135	2.389	-3.014
y	2.389	4.479	-2.169
z	-3.014	-2.169	0.657

Polar
3z²-r²	1.313
x²-y²	-6.409
xy	2.389
xz	-3.014
yz	-2.169

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

	x	y	z
x	12.701	0.740	0.495
y	0.740	10.259	-0.217
z	0.495	-0.217	9.117

<r²> (average value of r²) Å²

<r²>	204.423
(<r²>)^1/2	14.298

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

using model chemistry: HF/CEP-121G

States and conformations

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