CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-595.466109
Energy at 298.15K	-595.478837
Nuclear repulsion energy	299.414231

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3055	3004	51.44
2	A'	3051	3000	63.88
3	A'	3006	2956	27.57
4	A'	2979	2930	5.45
5	A'	2971	2922	31.23
6	A'	2951	2902	12.84
7	A'	2611	2568	28.11
8	A'	1494	1469	8.25
9	A'	1490	1465	9.13
10	A'	1473	1448	0.44
11	A'	1464	1439	7.82
12	A'	1400	1376	6.74
13	A'	1359	1337	0.50
14	A'	1313	1292	25.04
15	A'	1238	1217	12.79
16	A'	1183	1163	3.00
17	A'	1121	1103	3.40
18	A'	1003	986	0.36
19	A'	966	950	2.48
20	A'	854	840	0.49
21	A'	768	756	1.05
22	A'	741	729	6.99
23	A'	510	502	1.28
24	A'	369	363	0.53
25	A'	252	248	0.77
26	A'	239	235	0.77
27	A'	181	178	1.96
28	A"	3063	3012	18.35
29	A"	3053	3002	11.91
30	A"	3045	2995	12.25
31	A"	3010	2960	12.45
32	A"	2975	2926	30.30
33	A"	1480	1455	0.75
34	A"	1468	1443	0.76
35	A"	1379	1356	9.08
36	A"	1343	1321	2.00
37	A"	1290	1269	0.09
38	A"	1191	1172	2.47
39	A"	1080	1062	0.22
40	A"	963	948	0.20
41	A"	936	921	1.07
42	A"	905	890	0.32
43	A"	756	744	3.27
44	A"	360	354	0.02
45	A"	239	235	0.23
46	A"	186	183	18.11
47	A"	100	98	1.03
48	A"	62	61	6.95

Unscaled Zero Point Vibrational Energy (zpe) 34460.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 33892.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.19589	0.03943	0.03680

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.616	-0.466	0.000
H2	2.560	0.116	0.000
S3	-2.145	1.411	0.000
H4	-3.273	0.650	0.000
C5	-0.939	0.011	0.000
C6	0.482	0.588	0.000
C7	1.616	-1.334	1.269
C8	1.616	-1.334	-1.269
H9	-1.111	-0.610	0.895
H10	-1.111	-0.610	-0.895
H11	0.600	1.240	-0.887
H12	0.600	1.240	0.887
H13	2.507	-1.986	-1.298
H14	2.507	-1.986	1.298
H15	0.730	-1.992	1.314
H16	0.730	-1.992	-1.314
H17	1.622	-0.714	2.183
H18	1.622	-0.714	-2.183

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1086	4.2035	5.0151	2.5992	1.5486	1.5378	1.5378	2.8742	2.8742	2.1742	2.1742	2.1885	2.1885	2.2005	2.2005	2.1972	2.1972
H2	1.1086		4.8799	5.8575	3.5004	2.1312	2.1459	2.1459	3.8477	3.8477	2.4268	2.4268	2.4713	2.4713	3.0857	3.0857	2.5170	2.5170
S3	4.2035	4.8799		1.3607	1.8481	2.7526	4.8264	4.8264	2.4397	2.4397	2.8902	2.8902	5.9047	5.9047	4.6445	4.6445	4.8449	4.8449
H4	5.0151	5.8575	1.3607		2.4203	3.7555	5.4272	5.4272	2.6574	2.6574	4.0173	4.0173	6.4840	6.4840	4.9730	4.9730	5.5308	5.5308
C5	2.5992	3.5004	1.8481	2.4203		1.5337	3.1540	3.1540	1.1025	1.1025	2.1602	2.1602	4.1886	4.1886	2.9191	2.9191	3.4423	3.4423
C6	1.5486	2.1312	2.7526	3.7555	1.5337		2.5679	2.5679	2.1849	2.1849	1.1067	1.1067	3.5234	3.5234	2.9064	2.9064	2.7862	2.7862
C7	1.5378	2.1459	4.8264	5.4272	3.1540	2.5679		2.5379	2.8467	3.5564	3.5079	2.7935	2.7941	1.1041	1.1050	2.8087	1.1045	3.5073
C8	1.5378	2.1459	4.8264	5.4272	3.1540	2.5679	2.5379		3.5564	2.8467	2.7935	3.5079	1.1041	2.7941	2.8087	1.1050	3.5073	1.1045
H9	2.8742	3.8477	2.4397	2.6574	1.1025	2.1849	2.8467	3.5564		1.7904	3.0862	2.5197	4.4492	3.8920	2.3401	3.1906	3.0232	4.1179
H10	2.8742	3.8477	2.4397	2.6574	1.1025	2.1849	3.5564	2.8467	1.7904		2.5197	3.0862	3.8920	4.4492	3.1906	2.3401	4.1179	3.0232
H11	2.1742	2.4268	2.8902	4.0173	2.1602	1.1067	3.5079	2.7935	3.0862	2.5197		1.7738	3.7697	4.3376	3.9122	3.2627	3.7798	2.5578
H12	2.1742	2.4268	2.8902	4.0173	2.1602	1.1067	2.7935	3.5079	2.5197	3.0862	1.7738		4.3376	3.7697	3.2627	3.9122	2.5578	3.7798
H13	2.1885	2.4713	5.9047	6.4840	4.1886	3.5234	2.7941	1.1041	4.4492	3.8920	3.7697	4.3376		2.5957	3.1588	1.7772	3.8102	1.7844
H14	2.1885	2.4713	5.9047	6.4840	4.1886	3.5234	1.1041	2.7941	3.8920	4.4492	4.3376	3.7697	2.5957		1.7772	3.1588	1.7844	3.8102
H15	2.2005	3.0857	4.6445	4.9730	2.9191	2.9064	1.1050	2.8087	2.3401	3.1906	3.9122	3.2627	3.1588	1.7772		2.6272	1.7848	3.8283
H16	2.2005	3.0857	4.6445	4.9730	2.9191	2.9064	2.8087	1.1050	3.1906	2.3401	3.2627	3.9122	1.7772	3.1588	2.6272		3.8283	1.7848
H17	2.1972	2.5170	4.8449	5.5308	3.4423	2.7862	1.1045	3.5073	3.0232	4.1179	3.7798	2.5578	3.8102	1.7844	1.7848	3.8283		4.3661
H18	2.1972	2.5170	4.8449	5.5308	3.4423	2.7862	3.5073	1.1045	4.1179	3.0232	2.5578	3.7798	1.7844	3.8102	3.8283	1.7848	4.3661

picture of 1-Butanethiol, 3-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C5	114.971	C1	C6	H11	108.789
C1	C6	H12	108.789	C1	C7	H14	110.801
C1	C7	H15	111.698	C1	C7	H17	111.462
C1	C8	H13	110.801	C1	C8	H16	111.698
C1	C8	H18	111.462	H2	C1	C6	105.447
H2	C1	C7	107.246	H2	C1	C8	107.246
S3	C5	C6	108.611	S3	C5	H9	108.911
S3	C5	H10	108.911	H4	S3	C5	96.746
C5	C6	H11	108.721	C5	C6	H12	108.721
C6	C1	C7	112.611	C6	C1	C8	112.611
C6	C5	H9	110.894	C6	C5	H10	110.894
C7	C1	C8	111.215	H9	C5	H10	108.576
H11	C6	H12	106.523	H13	C8	H16	107.126
H13	C8	H18	107.794	H14	C7	H15	107.126
H14	C7	H17	107.794	H15	C7	H17	107.758
H16	C8	H18	107.758

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.095
2	H	0.147
3	S	-0.095
4	H	0.101
5	C	-0.445
6	C	-0.294
7	C	-0.483
8	C	-0.483
9	H	0.190
10	H	0.190
11	H	0.164
12	H	0.164
13	H	0.158
14	H	0.158
15	H	0.154
16	H	0.154
17	H	0.158
18	H	0.158

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

	x	y	z	Total
	0.704	-1.755	0.000	1.891
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.994	3.667	0.000
y	3.667	-50.506	0.000
z	0.000	0.000	-48.760

Traceless
	x	y	z
x	4.639	3.667	0.000
y	3.667	-3.629	0.000
z	0.000	0.000	-1.010

Polar
3z²-r²	-2.020
x²-y²	5.513
xy	3.667
xz	0.000
yz	0.000

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

	x	y	z
x	12.182	-1.609	0.000
y	-1.609	10.295	0.000
z	0.000	0.000	9.282

<r²> (average value of r²) Å²

<r²>	313.258
(<r²>)^1/2	17.699

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)

using model chemistry: PBEPBEultrafine/6-31G*

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, 3-methyl-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₁₂S (1-Butanethiol, 3-methyl-)