CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-595.643802
Energy at 298.15K	-595.634115
HF Energy	-595.976919
Nuclear repulsion energy	300.294724

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3101	2992	57.92
2	A'	3099	2990	61.85
3	A'	3067	2960	22.78
4	A'	3032	2926	2.87
5	A'	3025	2919	32.68
6	A'	3004	2899	12.82
7	A'	2671	2577	7.73
8	A'	1512	1459	6.95
9	A'	1508	1455	5.63
10	A'	1495	1442	0.37
11	A'	1484	1432	6.62
12	A'	1425	1375	4.94
13	A'	1390	1341	1.08
14	A'	1340	1293	21.52
15	A'	1261	1217	13.22
16	A'	1205	1163	2.28
17	A'	1142	1102	2.79
18	A'	1015	980	0.44
19	A'	981	947	1.24
20	A'	866	836	0.45
21	A'	774	747	0.75
22	A'	750	723	6.68
23	A'	521	503	0.63
24	A'	377	364	0.46
25	A'	249	241	0.99
26	A'	242	234	0.28
27	A'	181	175	1.55
28	A"	3123	3013	15.02
29	A"	3098	2989	15.61
30	A"	3091	2983	8.80
31	A"	3060	2952	13.70
32	A"	3027	2921	28.53
33	A"	1498	1446	0.43
34	A"	1486	1434	0.60
35	A"	1402	1353	5.64
36	A"	1372	1324	2.83
37	A"	1317	1271	0.08
38	A"	1213	1170	2.38
39	A"	1092	1054	0.05
40	A"	976	942	0.17
41	A"	956	922	0.59
42	A"	923	891	0.11
43	A"	769	742	2.10
44	A"	365	352	0.00
45	A"	236	228	0.12
46	A"	174	168	12.85
47	A"	98	94	1.30
48	A"	52	50	6.82

Unscaled Zero Point Vibrational Energy (zpe) 35019.4 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 33793.8 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/6-31G(2df,p)

A	B	C
0.19714	0.03955	0.03689

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.542	0.664	0.000
H2	1.897	1.704	0.000
S3	-2.549	-0.272	0.000
H4	-2.943	-1.560	0.000
C5	-0.734	-0.587	0.000
C6	0.000	0.757	0.000
C7	2.095	-0.004	1.268
C8	2.095	-0.004	-1.268
H9	-0.485	-1.173	0.887
H10	-0.485	-1.173	-0.887
H11	-0.319	1.331	-0.879
H12	-0.319	1.331	0.879
H13	3.187	0.063	-1.297
H14	3.187	0.063	1.297
H15	1.834	-1.067	1.313
H16	1.834	-1.067	-1.313
H17	1.706	0.474	2.173
H18	1.706	0.474	-2.173

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0987	4.1972	5.0062	2.5979	1.5452	1.5356	1.5356	2.8759	2.8759	2.1635	2.1635	2.1790	2.1790	2.1923	2.1923	2.1875	2.1875
H2	1.0987		4.8657	5.8376	3.4893	2.1205	2.1360	2.1360	3.8389	3.8389	2.4127	2.4127	2.4572	2.4572	3.0670	3.0670	2.5041	2.5041
S3	4.1972	4.8657		1.3463	1.8418	2.7490	4.8210	4.8210	2.4206	2.4206	2.8842	2.8842	5.8904	5.8904	4.6439	4.6439	4.8359	4.8359
H4	5.0062	5.8376	1.3463		2.4131	3.7453	5.4224	5.4224	2.6417	2.6417	4.0021	4.0021	6.4722	6.4722	4.9783	4.9783	5.5202	5.5202
C5	2.5979	3.4893	1.8418	2.4131		1.5317	3.1544	3.1544	1.0919	1.0919	2.1509	2.1509	4.1811	4.1811	2.9241	2.9241	3.4359	3.4359
C6	1.5452	2.1205	2.7490	3.7453	1.5317		2.5638	2.5638	2.1786	2.1786	1.0971	1.0971	3.5101	3.5101	2.9008	2.9008	2.7772	2.7772
C7	1.5356	2.1360	4.8210	5.4224	3.1544	2.5638		2.5352	2.8574	3.5586	3.4948	2.7854	2.7881	1.0949	1.0956	2.8033	1.0953	3.4955
C8	1.5356	2.1360	4.8210	5.4224	3.1544	2.5638	2.5352		3.5586	2.8574	2.7854	3.4948	1.0949	2.7881	2.8033	1.0956	3.4955	1.0953
H9	2.8759	3.8389	2.4206	2.6417	1.0919	2.1786	2.8574	3.5586		1.7745	3.0688	2.5098	4.4474	3.8958	2.3598	3.1983	3.0277	4.1084
H10	2.8759	3.8389	2.4206	2.6417	1.0919	2.1786	3.5586	2.8574	1.7745		2.5098	3.0688	3.8958	4.4474	3.1983	2.3598	4.1084	3.0277
H11	2.1635	2.4127	2.8842	4.0021	2.1509	1.0971	3.4948	2.7854	3.0688	2.5098		1.7573	3.7516	4.3165	3.8975	3.2520	3.7613	2.5514
H12	2.1635	2.4127	2.8842	4.0021	2.1509	1.0971	2.7854	3.4948	2.5098	3.0688	1.7573		4.3165	3.7516	3.2520	3.8975	2.5514	3.7613
H13	2.1790	2.4572	5.8904	6.4722	4.1811	3.5101	2.7881	1.0949	4.4474	3.8958	3.7516	4.3165		2.5933	3.1494	1.7630	3.7950	1.7694
H14	2.1790	2.4572	5.8904	6.4722	4.1811	3.5101	1.0949	2.7881	3.8958	4.4474	4.3165	3.7516	2.5933		1.7630	3.1494	1.7694	3.7950
H15	2.1923	3.0670	4.6439	4.9783	2.9241	2.9008	1.0956	2.8033	2.3598	3.1983	3.8975	3.2520	3.1494	1.7630		2.6263	1.7698	3.8140
H16	2.1923	3.0670	4.6439	4.9783	2.9241	2.9008	2.8033	1.0956	3.1983	2.3598	3.2520	3.8975	1.7630	3.1494	2.6263		3.8140	1.7698
H17	2.1875	2.5041	4.8359	5.5202	3.4359	2.7772	1.0953	3.4955	3.0277	4.1084	3.7613	2.5514	3.7950	1.7694	1.7698	3.8140		4.3462
H18	2.1875	2.5041	4.8359	5.5202	3.4359	2.7772	3.4955	1.0953	4.1084	3.0277	2.5514	3.7613	1.7694	3.7950	3.8140	1.7698	4.3462

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	115.000	C1	C6	H11	108.791
C1	C6	H12	108.791	C1	C7	H14	110.669
C1	C7	H15	111.734	C1	C7	H17	111.422
C1	C8	H13	110.669	C1	C8	H16	111.734
C1	C8	H18	111.422	H2	C1	C6	105.427
H2	C1	C7	107.189	H2	C1	C8	107.189
S3	C5	C6	108.832	S3	C5	H9	108.683
S3	C5	H10	108.683	H4	S3	C5	97.159
C5	C6	H11	108.696	C5	C6	H12	108.696
C6	C1	C7	112.680	C6	C1	C8	112.680
C6	C5	H9	110.949	C6	C5	H10	110.949
C7	C1	C8	111.196	H9	C5	H10	108.689
H11	C6	H12	106.538	H13	C8	H16	107.228
H13	C8	H18	107.774	H14	C7	H15	107.228
H14	C7	H17	107.774	H15	C7	H17	107.819
H16	C8	H18	107.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.030
2	H	0.077
3	S	-0.275
4	H	0.149
5	C	-0.191
6	C	-0.184
7	C	-0.383
8	C	-0.383
9	H	0.130
10	H	0.130
11	H	0.110
12	H	0.110
13	H	0.113
14	H	0.113
15	H	0.113
16	H	0.113
17	H	0.113
18	H	0.113

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

	x	y	z	Total
	1.646	-0.773	0.000	1.818
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	312.351
(<r²>)^1/2	17.673

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

using model chemistry: G4

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: G4

States and conformations

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