CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-593.926071
Energy at 298.15K	-593.939265
HF Energy	-593.926071
Nuclear repulsion energy	305.663338

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	2980	19.78
2	A	3245	2948	40.00
3	A	3232	2937	108.95
4	A	3222	2928	78.40
5	A	3220	2926	16.67
6	A	3209	2915	18.26
7	A	3187	2896	13.33
8	A	3165	2876	67.38
9	A	3165	2876	17.72
10	A	3160	2871	3.96
11	A	3150	2862	11.53
12	A	2849	2588	9.87
13	A	1629	1481	7.91
14	A	1624	1475	6.50
15	A	1622	1474	5.30
16	A	1619	1471	1.91
17	A	1613	1466	4.25
18	A	1605	1459	5.07
19	A	1546	1405	3.81
20	A	1544	1403	5.70
21	A	1516	1378	2.61
22	A	1506	1368	2.05
23	A	1448	1315	1.18
24	A	1425	1295	20.05
25	A	1388	1261	7.47
26	A	1335	1213	7.08
27	A	1275	1158	1.57
28	A	1237	1124	3.43
29	A	1176	1069	1.54
30	A	1112	1010	1.59
31	A	1099	998	1.08
32	A	1061	964	2.81
33	A	1006	914	0.99
34	A	969	881	3.43
35	A	935	850	0.90
36	A	860	782	0.34
37	A	836	760	7.70
38	A	764	694	2.09
39	A	488	443	0.11
40	A	424	385	0.36
41	A	407	370	1.06
42	A	275	250	0.15
43	A	256	232	0.50
44	A	225	204	0.20
45	A	214	195	1.69
46	A	173	158	18.28
47	A	95	87	0.92
48	A	47	43	7.83

Unscaled Zero Point Vibrational Energy (zpe) 37219.3 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 33817.5 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/TZVP

A	B	C
0.14712	0.05005	0.04005

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

Geometric Data calculated at HF/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.135	1.879	0.033
H2	-1.152	2.012	-0.319
H3	-0.109	2.028	1.111
H4	0.507	2.618	-0.445
S5	-1.970	-0.454	-0.126
H6	-2.513	-1.242	0.407
C7	-0.539	-0.581	0.359
H8	-0.498	-0.434	1.439
H9	-0.160	-1.571	0.118
C10	0.366	0.471	-0.307
H11	0.338	0.331	-1.385
C12	2.378	-1.064	-0.141
H13	3.403	-1.136	0.216
H14	1.783	-1.831	0.338
H15	2.367	-1.222	-1.217
C16	1.812	0.323	0.187
H17	2.428	1.078	-0.297
H18	1.837	0.467	1.266

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0850	1.0884	1.0889	2.9735	3.9420	2.5147	2.7319	3.4514	1.5330	2.1517	3.8738	4.6520	4.1877	4.1762	2.4970	2.7057	2.7203
H2	1.0850		1.7699	1.7715	2.6055	3.6008	2.7493	3.0827	3.7433	2.1634	2.4867	4.6858	5.5631	4.8801	4.8636	3.4492	3.7008	3.7190
H3	1.0884	1.7699		1.7739	3.3402	4.1191	2.7491	2.5143	3.7335	2.1585	3.0507	4.1606	4.8108	4.3666	4.7022	2.7292	3.0533	2.4989
H4	1.0889	1.7715	1.7739		3.9599	4.9747	3.4607	3.7251	4.2791	2.1568	2.4785	4.1411	4.7872	4.6942	4.3364	2.7144	2.4670	3.0527
S5	2.9735	2.6055	3.3402	3.9599		1.0950	1.5162	2.1493	2.1407	2.5187	2.7442	4.3910	5.4271	4.0244	4.5381	3.8745	4.6610	4.1568
H6	3.9420	3.6008	4.1191	4.9747	1.0950		2.0815	2.4037	2.3927	3.4243	3.7168	4.9247	5.9195	4.3360	5.1431	4.6048	5.5037	4.7513
C7	2.5147	2.7493	2.7491	3.4607	1.5162	2.0815		1.0910	1.0870	1.5387	2.1550	2.9993	3.9838	2.6373	3.3680	2.5256	3.4626	2.7508
H8	2.7319	3.0827	2.5143	3.7251	2.1493	2.4037	1.0910		1.7750	2.1475	3.0432	3.3414	4.1476	2.8920	3.9854	2.7346	3.7233	2.5084
H9	3.4514	3.7433	3.7335	4.2791	2.1407	2.3927	1.0870	1.7750		2.1504	2.4752	2.6017	3.5909	1.9726	2.8797	2.7358	3.7267	3.0754
C10	1.5330	2.1634	2.1585	2.1568	2.5187	3.4243	1.5387	2.1475	2.1504		1.0878	2.5361	3.4757	2.7787	2.7750	1.5358	2.1504	2.1531
H11	2.1517	2.4867	3.0507	2.4785	2.7442	3.7168	2.1550	3.0432	2.4752	1.0878		2.7667	3.7564	3.1195	2.5611	2.1553	2.4718	3.0480
C12	3.8738	4.6858	4.1606	4.1411	4.3910	4.9247	2.9993	3.3414	2.6017	2.5361	2.7667		1.0876	1.0832	1.0871	1.5337	2.1475	2.1486
H13	4.6520	5.5631	4.8108	4.7872	5.4271	5.9195	3.9838	4.1476	3.5909	3.4757	3.7564	1.0876		1.7671	1.7700	2.1591	2.4727	2.4750
H14	4.1877	4.8801	4.3666	4.6942	4.0244	4.3360	2.6373	2.8920	1.9726	2.7787	3.1195	1.0832	1.7671		1.7691	2.1601	3.0465	2.4791
H15	4.1762	4.8636	4.7022	4.3364	4.5381	5.1431	3.3680	3.9854	2.8797	2.7750	2.5611	1.0871	1.7700	1.7691		2.1606	2.4775	3.0492
C16	2.4970	3.4492	2.7292	2.7144	3.8745	4.6048	2.5256	2.7346	2.7358	1.5358	2.1553	1.5337	2.1591	2.1601	2.1606		1.0876	1.0882
H17	2.7057	3.7008	3.0533	2.4670	4.6610	5.5037	3.4626	3.7233	3.7267	2.1504	2.4718	2.1475	2.4727	3.0465	2.4775	1.0876		1.7791
H18	2.7203	3.7190	2.4989	3.0527	4.1568	4.7513	2.7508	2.5084	3.0754	2.1531	3.0480	2.1486	2.4750	2.4791	3.0492	1.0882	1.7791

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	109.905	C1	C10	H11	109.196
C1	C10	C16	108.914	H2	C1	H3	109.049
H2	C1	H4	109.154	H2	C1	C10	110.284
H3	C1	H4	109.117	H3	C1	C10	109.687
H4	C1	C10	109.528	S5	C7	H8	109.983
S5	C7	H9	109.536	S5	C7	C10	111.074
H6	S5	C7	104.563	C7	C10	H11	109.060
C7	C10	C16	110.462	H8	C7	H9	109.172
H8	C7	C10	108.291	H9	C7	C10	108.746
C10	C16	C12	111.428	C10	C16	H17	108.909
C10	C16	H18	109.086	H11	C10	C16	109.282
C12	C16	H17	108.824	C12	C16	H18	108.875
H13	C12	H14	108.981	H13	C12	H15	108.957
H13	C12	C16	109.729	H14	C12	H15	109.202
H14	C12	C16	110.069	H15	C12	C16	109.879
H17	C16	H18	109.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.302
2	H	0.110
3	H	0.073
4	H	0.088
5	S	-0.153
6	H	0.057
7	C	-0.201
8	H	0.096
9	H	0.110
10	C	0.058
11	H	0.077
12	C	-0.296
13	H	0.094
14	H	0.077
15	H	0.078
16	C	-0.113
17	H	0.082
18	H	0.064

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

	x	y	z	Total
	1.475	-0.617	0.952	1.861
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.507	2.378	-2.076
y	2.378	-47.189	-1.917
z	-2.076	-1.917	-48.255

Traceless
	x	y	z
x	-2.785	2.378	-2.076
y	2.378	2.192	-1.917
z	-2.076	-1.917	0.593

Polar
3z²-r²	1.186
x²-y²	-3.318
xy	2.378
xz	-2.076
yz	-1.917

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

	x	y	z
x	12.880	0.293	0.292
y	0.293	10.451	-0.247
z	0.292	-0.247	9.266

<r²> (average value of r²) Å²

<r²>	288.510
(<r²>)^1/2	16.986

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

using model chemistry: HF/TZVP

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/TZVP

States and conformations

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