CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-45.615622
Energy at 298.15K	-45.628433
Nuclear repulsion energy	140.561901

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 B3LYP/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3106	3000	129.02
2	A'	3102	2996	82.42
3	A'	3078	2972	33.07
4	A'	3041	2937	21.79
5	A'	3034	2930	33.93
6	A'	3020	2917	15.08
7	A'	2651	2560	29.02
8	A'	1512	1460	7.73
9	A'	1511	1459	12.20
10	A'	1494	1443	0.07
11	A'	1485	1434	7.75
12	A'	1421	1373	7.94
13	A'	1384	1336	1.51
14	A'	1342	1296	25.48
15	A'	1257	1214	18.42
16	A'	1198	1157	3.74
17	A'	1133	1094	3.32
18	A'	1013	978	0.99
19	A'	976	942	2.37
20	A'	867	837	0.68
21	A'	770	744	1.14
22	A'	739	714	9.30
23	A'	511	494	1.08
24	A'	370	357	0.45
25	A'	258	249	0.31
26	A'	241	233	1.02
27	A'	183	177	1.85
28	A"	3138	3031	38.17
29	A"	3099	2993	38.79
30	A"	3097	2991	2.25
31	A"	3078	2972	19.15
32	A"	3031	2927	44.37
33	A"	1500	1448	0.94
34	A"	1489	1438	0.79
35	A"	1405	1357	9.10
36	A"	1360	1314	1.08
37	A"	1307	1262	0.13
38	A"	1204	1162	4.86
39	A"	1089	1052	0.26
40	A"	967	933	0.39
41	A"	943	910	1.91
42	A"	910	879	0.24
43	A"	760	734	5.13
44	A"	359	346	0.00
45	A"	245	236	0.19
46	A"	203	196	21.60
47	A"	102	98	0.96
48	A"	65	63	6.15

Unscaled Zero Point Vibrational Energy (zpe) 35024.6 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 33823.2 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 B3LYP/CEP-31G*

A	B	C
0.19352	0.03897	0.03638

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.315	0.011	0.000
H2	2.139	0.749	0.000
S3	-2.751	1.184	0.000
H4	-3.727	0.234	0.000
C5	-1.303	0.011	0.000
C6	0.000	0.847	0.000
C7	1.466	-0.855	1.277
C8	1.466	-0.855	-1.277
H9	-1.366	-0.624	0.896
H10	-1.366	-0.624	-0.896
H11	-0.003	1.506	-0.887
H12	-0.003	1.506	0.887
H13	2.460	-1.336	-1.307
H14	2.460	-1.336	1.307
H15	0.711	-1.661	1.315
H16	0.711	-1.661	-1.315
H17	1.357	-0.246	2.192
H18	1.357	-0.246	-2.192

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.1063	4.2310	5.0464	2.6174	1.5578	1.5503	1.5503	2.8971	2.8971	2.1813	2.1813	2.1988	2.1988	2.2109	2.2109	2.2078	2.2078
H2	1.1063		4.9087	5.8883	3.5197	2.1409	2.1579	2.1579	3.8696	3.8696	2.4387	2.4387	2.4817	2.4817	3.0942	3.0942	2.5314	2.5314
S3	4.2310	4.9087		1.3622	1.8632	2.7713	4.8548	4.8548	2.4472	2.4472	2.9053	2.9053	5.9338	5.9338	4.6696	4.6696	4.8709	4.8709
H4	5.0464	5.8883	1.3622		2.4343	3.7771	5.4574	5.4574	2.6669	2.6669	4.0340	4.0340	6.5155	6.5155	5.0015	5.0015	5.5574	5.5574
C5	2.6174	3.5197	1.8632	2.4343		1.5479	3.1698	3.1698	1.1004	1.1004	2.1704	2.1704	4.2050	4.2050	2.9292	2.9292	3.4566	3.4566
C6	1.5578	2.1409	2.7713	3.7771	1.5479		2.5840	2.5840	2.1988	2.1988	1.1052	1.1052	3.5391	3.5391	2.9195	2.9195	2.8006	2.8006
C7	1.5503	2.1579	4.8548	5.4574	3.1698	2.5840		2.5534	2.8671	3.5771	3.5237	2.8081	2.8094	1.1047	1.1046	2.8170	1.1050	3.5238
C8	1.5503	2.1579	4.8548	5.4574	3.1698	2.5840	2.5534		3.5771	2.8671	2.8081	3.5237	1.1047	2.8094	2.8170	1.1046	3.5238	1.1050
H9	2.8971	3.8696	2.4472	2.6669	1.1004	2.1988	2.8671	3.5771		1.7920	3.0946	2.5291	4.4721	3.9136	2.3590	3.2059	3.0397	4.1349
H10	2.8971	3.8696	2.4472	2.6669	1.1004	2.1988	3.5771	2.8671	1.7920		2.5291	3.0946	3.9136	4.4721	3.2059	2.3590	4.1349	3.0397
H11	2.1813	2.4387	2.9053	4.0340	2.1704	1.1052	3.5237	2.8081	3.0946	2.5291		1.7746	3.7843	4.3541	3.9227	3.2743	3.7954	2.5737
H12	2.1813	2.4387	2.9053	4.0340	2.1704	1.1052	2.8081	3.5237	2.5291	3.0946	1.7746		4.3541	3.7843	3.2743	3.9227	2.5737	3.7954
H13	2.1988	2.4817	5.9338	6.5155	4.2050	3.5391	2.8094	1.1047	4.4721	3.9136	3.7843	4.3541		2.6132	3.1681	1.7789	3.8271	1.7857
H14	2.1988	2.4817	5.9338	6.5155	4.2050	3.5391	1.1047	2.8094	3.9136	4.4721	4.3541	3.7843	2.6132		1.7789	3.1681	1.7857	3.8271
H15	2.2109	3.0942	4.6696	5.0015	2.9292	2.9195	1.1046	2.8170	2.3590	3.2059	3.9227	3.2743	3.1681	1.7789		2.6298	1.7853	3.8364
H16	2.2109	3.0942	4.6696	5.0015	2.9292	2.9195	2.8170	1.1046	3.2059	2.3590	3.2743	3.9227	1.7789	3.1681	2.6298		3.8364	1.7853
H17	2.2078	2.5314	4.8709	5.5574	3.4566	2.8006	1.1050	3.5238	3.0397	4.1349	3.7954	2.5737	3.8271	1.7857	1.7853	3.8364		4.3846
H18	2.2078	2.5314	4.8709	5.5574	3.4566	2.8006	3.5238	1.1050	4.1349	3.0397	2.5737	3.7954	1.7857	3.8271	3.8364	1.7853	4.3846

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	114.865	C1	C6	H11	108.804
C1	C6	H12	108.804	C1	C7	H14	110.700
C1	C7	H15	111.664	C1	C7	H17	111.396
C1	C8	H13	110.700	C1	C8	H16	111.664
C1	C8	H18	111.396	H2	C1	C6	105.704
H2	C1	C7	107.456	H2	C1	C8	107.456
S3	C5	C6	108.318	S3	C5	H9	108.586
S3	C5	H10	108.586	H4	S3	C5	96.777
C5	C6	H11	108.635	C5	C6	H12	108.635
C6	C1	C7	112.479	C6	C1	C8	112.479
C6	C5	H9	111.125	C6	C5	H10	111.125
C7	C1	C8	110.875	H9	C5	H10	109.030
H11	C6	H12	106.801	H13	C8	H16	107.259
H13	C8	H18	107.828	H14	C7	H15	107.259
H14	C7	H17	107.828	H15	C7	H17	107.805
H16	C8	H18	107.805

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	0.090
2	H	0.137
3	S	-0.188
4	H	0.117
5	C	-0.384
6	C	-0.294
7	C	-0.548
8	C	-0.548
9	H	0.180
10	H	0.180
11	H	0.157
12	H	0.157
13	H	0.164
14	H	0.164
15	H	0.142
16	H	0.142
17	H	0.167
18	H	0.167

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

	x	y	z	Total
	1.052	-1.544	0.000	1.869
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.209	5.446	0.000
y	5.446	-48.585	0.000
z	0.000	0.000	-48.033

Traceless
	x	y	z
x	2.100	5.446	0.000
y	5.446	-1.464	0.000
z	0.000	0.000	-0.635

Polar
3z²-r²	-1.271
x²-y²	2.376
xy	5.446
xz	0.000
yz	0.000

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

	x	y	z
x	12.652	-1.513	0.000
y	-1.513	9.828	0.000
z	0.000	0.000	8.724

<r²> (average value of r²) Å²

<r²>	210.003
(<r²>)^1/2	14.491

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

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