CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-588.988208
Energy at 298.15K	-589.000447
Nuclear repulsion energy	298.920479

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3374	3121	7.44
2	A	3371	3119	2.69
3	A	3369	3117	6.61
4	A	3368	3116	1.03
5	A	3327	3078	4.03
6	A	3297	3051	12.37
7	A	3246	3004	5.56
8	A	3227	2985	5.96
9	A	3209	2969	3.70
10	A	3206	2966	4.42
11	A	3191	2952	7.85
12	A	2836	2624	35.32
13	A	1654	1531	2.02
14	A	1649	1525	1.08
15	A	1648	1525	2.98
16	A	1640	1517	3.81
17	A	1630	1508	2.68
18	A	1626	1505	0.64
19	A	1532	1417	0.16
20	A	1524	1410	1.02
21	A	1471	1361	4.04
22	A	1454	1346	1.95
23	A	1402	1297	4.63
24	A	1379	1276	11.68
25	A	1344	1244	11.10
26	A	1293	1196	3.57
27	A	1229	1138	2.48
28	A	1201	1111	5.59
29	A	1133	1049	2.05
30	A	1086	1005	1.29
31	A	1069	989	2.21
32	A	1045	967	9.08
33	A	1009	933	0.33
34	A	955	884	1.82
35	A	916	848	0.60
36	A	853	789	2.93
37	A	844	781	0.56
38	A	770	712	3.15
39	A	458	423	0.18
40	A	397	367	0.30
41	A	372	344	0.30
42	A	240	222	0.05
43	A	221	205	0.51
44	A	201	186	0.35
45	A	185	171	1.03
46	A	142	132	7.31
47	A	94	87	0.02
48	A	71	66	2.11

Unscaled Zero Point Vibrational Energy (zpe) 37378.6 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 34582.7 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 BLYP/STO-3G

A	B	C
0.14226	0.04774	0.03840

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.010	1.949	-0.004
H2	-1.045	2.097	-0.312
H3	0.101	2.218	1.067
H4	0.650	2.635	-0.594
S5	-2.254	-0.426	-0.192
H6	-2.753	-1.383	0.661
C7	-0.534	-0.545	0.504
H8	-0.534	-0.307	1.592
H9	-0.150	-1.583	0.391
C10	0.444	0.452	-0.239
H11	0.389	0.242	-1.333
C12	2.575	-1.120	-0.233
H13	3.640	-1.170	0.074
H14	2.047	-1.982	0.220
H15	2.527	-1.223	-1.336
C16	1.946	0.243	0.224
H17	2.555	1.073	-0.197
H18	2.002	0.325	1.332

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1088	1.1087	1.1085	3.2862	4.3791	2.6019	2.8161	3.5573	1.5760	2.1958	4.0064	4.7865	4.4327	4.2625	2.5902	2.6983	2.8964
H2	1.1088		1.7975	1.8009	2.8007	3.9973	2.8117	3.1090	3.8523	2.2203	2.5577	4.8441	5.7248	5.1462	4.9832	3.5596	3.7445	3.8893
H3	1.1087	1.7975		1.7985	3.7582	4.6129	2.8900	2.6555	3.8687	2.2229	3.1221	4.3535	4.9986	4.7052	4.8475	2.8306	2.9879	2.6951
H4	1.1085	1.8009	1.7985		4.2386	5.4132	3.5659	3.8513	4.4045	2.2212	2.5178	4.2347	4.8845	4.8913	4.3536	2.8399	2.4943	3.2965
S5	3.2862	2.8007	3.7582	4.2386		1.3761	1.8589	2.4813	2.4708	2.8374	2.9553	4.8791	5.9466	4.5922	4.9798	4.2732	5.0373	4.5827
H6	4.3791	3.9973	4.6129	5.4132	1.3761		2.3771	2.6361	2.6245	3.7943	4.0610	5.4094	6.4234	4.8571	5.6472	4.9916	5.9115	5.0969
C7	2.6019	2.8117	2.8900	3.5659	1.8589	2.3771		1.1142	1.1131	1.5813	2.2010	3.2472	4.2427	2.9680	3.6353	2.6173	3.5570	2.8063
H8	2.8161	3.1090	2.6555	3.8513	2.4813	2.6361	1.1142		1.7944	2.2098	3.1160	3.6962	4.5247	3.3689	4.3339	2.8853	3.8272	2.6266
H9	3.5573	3.8523	3.8687	4.4045	2.4708	2.6245	1.1131	1.7944		2.2113	2.5677	2.8341	3.8256	2.2394	3.2058	2.7851	3.8367	3.0264
C10	1.5760	2.2203	2.2229	2.2212	2.8374	3.7943	1.5813	2.2098	2.2113		1.1155	2.6485	3.5976	2.9501	2.8894	1.5854	2.2012	2.2159
H11	2.1958	2.5577	3.1221	2.5178	2.9553	4.0610	2.2010	3.1160	2.5677	1.1155		2.8007	3.8130	3.1790	2.5915	2.2015	2.5830	3.1159
C12	4.0064	4.8441	4.3535	4.2347	4.8791	5.4094	3.2472	3.6962	2.8341	2.6485	2.8007		1.1089	1.1081	1.1088	1.5696	2.1939	2.2061
H13	4.7865	5.7248	4.9986	4.8845	5.9466	6.4234	4.2427	4.5247	3.8256	3.5976	3.8130	1.1089		1.7939	1.7969	2.2113	2.5068	2.5498
H14	4.4327	5.1462	4.7052	4.8913	4.5922	4.8571	2.9680	3.3689	2.2394	2.9501	3.1790	1.1081	1.7939		1.7967	2.2274	3.1253	2.5613
H15	4.2625	4.9832	4.8475	4.3536	4.9798	5.6472	3.6353	4.3339	3.2058	2.8894	2.5915	1.1088	1.7969	1.7967		2.2183	2.5638	3.1289
C16	2.5902	3.5596	2.8306	2.8399	4.2732	4.9916	2.6173	2.8853	2.7851	1.5854	2.2015	1.5696	2.2113	2.2274	2.2183		1.1123	1.1124
H17	2.6983	3.7445	2.9879	2.4943	5.0373	5.9115	3.5570	3.8272	3.8367	2.2012	2.5830	2.1939	2.5068	3.1253	2.5638	1.1123		1.7895
H18	2.8964	3.8893	2.6951	3.2965	4.5827	5.0969	2.8063	2.6266	3.0264	2.2159	3.1159	2.2061	2.5498	2.5613	3.1289	1.1124	1.7895

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	110.994	C1	C10	H11	108.121
C1	C10	C16	110.030	H2	C1	H3	108.312
H2	C1	H4	108.628	H2	C1	C10	110.375
H3	C1	H4	108.422	H3	C1	C10	110.578
H4	C1	C10	110.459	S5	C7	H8	110.635
S5	C7	H9	109.927	S5	C7	C10	110.875
H6	S5	C7	93.376	C7	C10	H11	108.162
C7	C10	C16	111.483	H8	C7	H9	107.343
H8	C7	C10	108.899	H9	C7	C10	109.076
C10	C16	C12	114.162	C10	C16	H17	108.072
C10	C16	H18	109.186	H11	C10	C16	107.923
C12	C16	H17	108.576	C12	C16	H18	109.500
H13	C12	H14	108.029	H13	C12	H15	108.246
H13	C12	C16	110.102	H14	C12	H15	108.290
H14	C12	C16	111.414	H15	C12	C16	110.658
H17	C16	H18	107.100

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	H	0.073
3	H	0.068
4	H	0.069
5	S	0.090
6	H	-0.029
7	C	-0.208
8	H	0.065
9	H	0.067
10	C	-0.046
11	H	0.065
12	C	-0.213
13	H	0.071
14	H	0.068
15	H	0.070
16	C	-0.126
17	H	0.067
18	H	0.065

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

	x	y	z	Total
	0.479	-0.394	0.565	0.839
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.963	1.347	-1.287
y	1.347	-43.026	-0.896
z	-1.287	-0.896	-43.184

Traceless
	x	y	z
x	-0.858	1.347	-1.287
y	1.347	0.547	-0.896
z	-1.287	-0.896	0.311

Polar
3z²-r²	0.622
x²-y²	-0.937
xy	1.347
xz	-1.287
yz	-0.896

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

	x	y	z
x	6.718	0.347	0.041
y	0.347	5.057	-0.444
z	0.041	-0.444	4.451

<r²> (average value of r²) Å²

<r²>	296.401
(<r²>)^1/2	17.216

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

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

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