CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-595.951977
Energy at 298.15K	-595.964864
Nuclear repulsion energy	299.787452

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3111	2980	71.22
2	A'	3109	2979	65.48
3	A'	3081	2951	25.94
4	A'	3045	2917	2.31
5	A'	3039	2911	35.34
6	A'	3015	2888	16.00
7	A'	2675	2562	29.33
8	A'	1542	1477	6.96
9	A'	1539	1474	7.21
10	A'	1525	1461	0.48
11	A'	1516	1452	7.70
12	A'	1452	1391	5.01
13	A'	1412	1353	0.53
14	A'	1363	1305	25.89
15	A'	1286	1232	16.13
16	A'	1217	1166	2.40
17	A'	1153	1105	3.52
18	A'	1026	983	0.69
19	A'	988	947	2.01
20	A'	875	839	0.76
21	A'	779	746	0.81
22	A'	750	718	7.40
23	A'	524	502	0.79
24	A'	380	364	0.55
25	A'	256	245	0.85
26	A'	245	235	0.73
27	A'	185	177	1.78
28	A"	3135	3003	19.80
29	A"	3108	2978	19.00
30	A"	3103	2972	9.37
31	A"	3073	2944	14.97
32	A"	3039	2912	30.85
33	A"	1529	1464	0.66
34	A"	1517	1454	0.67
35	A"	1432	1372	6.43
36	A"	1391	1332	2.77
37	A"	1334	1278	0.08
38	A"	1229	1177	2.50
39	A"	1110	1063	0.09
40	A"	985	943	0.32
41	A"	969	928	0.71
42	A"	935	896	0.15
43	A"	778	745	2.64
44	A"	369	354	0.01
45	A"	241	231	0.22
46	A"	191	183	17.53
47	A"	102	97	1.02
48	A"	63	61	6.53

Unscaled Zero Point Vibrational Energy (zpe) 35359.2 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 33874.1 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 B3LYPultrafine/6-31G*

A	B	C
0.19687	0.03937	0.03673

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.614	-0.474	0.000
H2	2.552	0.100	0.000
S3	-2.143	1.421	0.000
H4	-3.267	0.673	0.000
C5	-0.940	0.017	0.000
C6	0.484	0.583	0.000
C7	1.614	-1.342	1.268
C8	1.614	-1.342	-1.268
H9	-1.117	-0.597	0.888
H10	-1.117	-0.597	-0.888
H11	0.607	1.229	-0.880
H12	0.607	1.229	0.880
H13	2.499	-1.988	-1.296
H14	2.499	-1.988	1.296
H15	0.734	-1.995	1.315
H16	0.734	-1.995	-1.315
H17	1.621	-0.725	2.175
H18	1.621	-0.725	-2.175

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1001	4.2074	5.0140	2.5999	1.5470	1.5366	1.5366	2.8740	2.8740	2.1652	2.1652	2.1808	2.1808	2.1945	2.1945	2.1895	2.1895
H2	1.1001		4.8767	5.8473	3.4923	2.1230	2.1374	2.1374	3.8385	3.8385	2.4148	2.4148	2.4587	2.4587	3.0699	3.0699	2.5057	2.5057
S3	4.2074	4.8767		1.3508	1.8493	2.7575	4.8324	4.8324	2.4311	2.4311	2.8932	2.8932	5.9031	5.9031	4.6553	4.6553	4.8480	4.8480
H4	5.0140	5.8473	1.3508		2.4186	3.7529	5.4307	5.4307	2.6501	2.6501	4.0115	4.0115	6.4815	6.4815	4.9854	4.9854	5.5301	5.5301
C5	2.5999	3.4923	1.8493	2.4186		1.5325	3.1580	3.1580	1.0934	1.0934	2.1527	2.1527	4.1858	4.1858	2.9283	2.9283	3.4405	3.4405
C6	1.5470	2.1230	2.7575	3.7529	1.5325		2.5670	2.5670	2.1782	2.1782	1.0982	1.0982	3.5142	3.5142	2.9048	2.9048	2.7811	2.7811
C7	1.5366	2.1374	4.8324	5.4307	3.1580	2.5670		2.5363	2.8562	3.5582	3.4981	2.7880	2.7887	1.0963	1.0969	2.8056	1.0967	3.4980
C8	1.5366	2.1374	4.8324	5.4307	3.1580	2.5670	2.5363		3.5582	2.8562	2.7880	3.4981	1.0963	2.7887	2.8056	1.0969	3.4980	1.0967
H9	2.8740	3.8385	2.4311	2.6501	1.0934	2.1782	2.8562	3.5582		1.7755	3.0704	2.5105	4.4476	3.8959	2.3588	3.1987	3.0284	4.1103
H10	2.8740	3.8385	2.4311	2.6501	1.0934	2.1782	3.5582	2.8562	1.7755		2.5105	3.0704	3.8959	4.4476	3.1987	2.3588	4.1103	3.0284
H11	2.1652	2.4148	2.8932	4.0115	2.1527	1.0982	3.4981	2.7880	3.0704	2.5105		1.7600	3.7553	4.3203	3.9020	3.2555	3.7657	2.5542
H12	2.1652	2.4148	2.8932	4.0115	2.1527	1.0982	2.7880	3.4981	2.5105	3.0704	1.7600		4.3203	3.7553	3.2555	3.9020	2.5542	3.7657
H13	2.1808	2.4587	5.9031	6.4815	4.1858	3.5142	2.7887	1.0963	4.4476	3.8959	3.7553	4.3203		2.5924	3.1515	1.7652	3.7967	1.7714
H14	2.1808	2.4587	5.9031	6.4815	4.1858	3.5142	1.0963	2.7887	3.8959	4.4476	4.3203	3.7553	2.5924		1.7652	3.1515	1.7714	3.7967
H15	2.1945	3.0699	4.6553	4.9854	2.9283	2.9048	1.0969	2.8056	2.3588	3.1987	3.9020	3.2555	3.1515	1.7652		2.6292	1.7720	3.8180
H16	2.1945	3.0699	4.6553	4.9854	2.9283	2.9048	2.8056	1.0969	3.1987	2.3588	3.2555	3.9020	1.7652	3.1515	2.6292		3.8180	1.7720
H17	2.1895	2.5057	4.8480	5.5301	3.4405	2.7811	1.0967	3.4980	3.0284	4.1103	3.7657	2.5542	3.7967	1.7714	1.7720	3.8180		4.3501
H18	2.1895	2.5057	4.8480	5.5301	3.4405	2.7811	3.4980	1.0967	4.1103	3.0284	2.5542	3.7657	1.7714	3.7967	3.8180	1.7720	4.3501

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	115.183	C1	C6	H11	108.694
C1	C6	H12	108.694	C1	C7	H14	110.735
C1	C7	H15	111.789	C1	C7	H17	111.402
C1	C8	H13	110.735	C1	C8	H16	111.789
C1	C8	H18	111.402	H2	C1	C6	105.397
H2	C1	C7	107.153	H2	C1	C8	107.153
S3	C5	C6	108.890	S3	C5	H9	108.671
S3	C5	H10	108.671	H4	S3	C5	96.954
C5	C6	H11	108.707	C5	C6	H12	108.707
C6	C1	C7	112.706	C6	C1	C8	112.706
C6	C5	H9	110.992	C6	C5	H10	110.992
C7	C1	C8	111.236	H9	C5	H10	108.568
H11	C6	H12	106.513	H13	C8	H16	107.190
H13	C8	H18	107.756	H14	C7	H15	107.190
H14	C7	H17	107.756	H15	C7	H17	107.769
H16	C8	H18	107.769

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.069
2	H	0.130
3	S	-0.090
4	H	0.088
5	C	-0.406
6	C	-0.267
7	C	-0.446
8	C	-0.446
9	H	0.175
10	H	0.175
11	H	0.149
12	H	0.149
13	H	0.144
14	H	0.144
15	H	0.141
16	H	0.141
17	H	0.144
18	H	0.144

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

	x	y	z	Total
	0.696	-1.739	0.000	1.873
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.252	3.675	0.000
y	3.675	-50.686	0.000
z	0.000	0.000	-48.891

Traceless
	x	y	z
x	4.537	3.675	0.000
y	3.675	-3.614	0.000
z	0.000	0.000	-0.922

Polar
3z²-r²	-1.844
x²-y²	5.434
xy	3.675
xz	0.000
yz	0.000

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

	x	y	z
x	11.826	-1.541	0.000
y	-1.541	10.041	0.000
z	0.000	0.000	9.041

<r²> (average value of r²) Å²

<r²>	313.549
(<r²>)^1/2	17.707

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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