CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-591.324871
Energy at 298.15K	-591.337815
HF Energy	-590.803134
Nuclear repulsion energy	301.639377

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3196	3051	11.78
2	A	3164	3020	31.16
3	A	3163	3019	32.51
4	A	3153	3009	29.32
5	A	3149	3006	19.95
6	A	3124	2982	13.90
7	A	3112	2971	10.22
8	A	3086	2945	15.93
9	A	3084	2944	11.26
10	A	3076	2937	13.45
11	A	3069	2929	12.59
12	A	2468	2355	36.09
13	A	1609	1535	7.89
14	A	1602	1529	10.09
15	A	1601	1528	3.71
16	A	1599	1527	3.95
17	A	1583	1511	2.39
18	A	1565	1494	7.24
19	A	1494	1426	0.46
20	A	1492	1424	14.20
21	A	1443	1377	1.87
22	A	1421	1356	1.59
23	A	1395	1332	0.59
24	A	1371	1308	11.48
25	A	1330	1269	13.14
26	A	1292	1233	4.38
27	A	1223	1167	0.30
28	A	1182	1128	3.15
29	A	1120	1069	1.83
30	A	1064	1015	2.48
31	A	1044	996	4.64
32	A	1026	980	5.43
33	A	942	899	0.62
34	A	897	856	4.26
35	A	881	841	3.86
36	A	829	791	2.33
37	A	770	735	8.43
38	A	701	669	2.50
39	A	468	447	0.17
40	A	401	383	0.13
41	A	391	373	1.04
42	A	268	256	0.08
43	A	247	236	0.88
44	A	226	216	0.09
45	A	204	194	2.52
46	A	147	140	19.14
47	A	106	101	0.28
48	A	68	65	12.48

Unscaled Zero Point Vibrational Energy (zpe) 35921.5 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 34287.1 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 MP2/3-21G

A	B	C
0.14668	0.04850	0.03905

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

Geometric Data calculated at MP2/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.019	1.915	0.002
H2	-1.014	2.084	-0.320
H3	0.092	2.142	1.072
H4	0.675	2.600	-0.547
S5	-2.260	-0.404	-0.171
H6	-2.741	-1.514	0.478
C7	-0.464	-0.536	0.501
H8	-0.477	-0.297	1.568
H9	-0.141	-1.567	0.350
C10	0.452	0.448	-0.250
H11	0.385	0.233	-1.325
C12	2.533	-1.119	-0.218
H13	3.590	-1.170	0.065
H14	2.013	-1.951	0.267
H15	2.459	-1.249	-1.304
C16	1.928	0.247	0.197
H17	2.528	1.051	-0.250
H18	1.983	0.368	1.288

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0945	1.0969	1.0959	3.2552	4.4273	2.5474	2.7547	3.5025	1.5498	2.1731	3.9463	4.7199	4.3574	4.2034	2.5425	2.6657	2.8116
H2	1.0945		1.7792	1.7797	2.7864	4.0704	2.8002	3.0857	3.8130	2.1973	2.5279	4.7798	5.6510	5.0774	4.9126	3.5063	3.6897	3.8092
H3	1.0969	1.7792		1.7809	3.6822	4.6636	2.7944	2.5529	3.7857	2.1790	3.0787	4.2729	4.9220	4.5922	4.7695	2.7798	2.9788	2.6018
H4	1.0959	1.7797	1.7809		4.2159	5.4446	3.4972	3.7668	4.3395	2.1836	2.5080	4.1704	4.8052	4.8125	4.3094	2.7679	2.4337	3.1719
S5	3.2552	2.7864	3.6822	4.2159		1.3733	1.9217	2.4928	2.4728	2.8434	2.9552	4.8460	5.9048	4.5648	4.9258	4.2538	5.0043	4.5525
H6	4.4273	4.0704	4.6636	5.4446	1.3733		2.4782	2.7924	2.6043	3.8179	4.0099	5.3345	6.3544	4.7785	5.5033	4.9980	5.9052	5.1495
C7	2.5474	2.8002	2.7944	3.4972	1.9217	2.4782		1.0932	1.0908	1.5403	2.1564	3.1370	4.1271	2.8620	3.5087	2.5353	3.4692	2.7251
H8	2.7547	3.0857	2.5529	3.7668	2.4928	2.7924	1.0932		1.7911	2.1729	3.0650	3.5947	4.4230	3.2594	4.2153	2.8204	3.7613	2.5632
H9	3.5025	3.8130	3.7857	4.3395	2.4728	2.6043	1.0908	1.7911		2.1843	2.5149	2.7697	3.7629	2.1888	3.0974	2.7552	3.7858	3.0221
C10	1.5498	2.1973	2.1790	2.1836	2.8434	3.8179	1.5403	2.1729	2.1843		1.0986	2.6053	3.5451	2.9081	2.8317	1.5553	2.1617	2.1718
H11	2.1731	2.5279	3.0787	2.5080	2.9552	4.0099	2.1564	3.0650	2.5149	1.0986		2.7694	3.7652	3.1551	2.5494	2.1678	2.5331	3.0663
C12	3.9463	4.7798	4.2729	4.1704	4.8460	5.3345	3.1370	3.5947	2.7697	2.6053	2.7694		1.0957	1.0943	1.0959	1.5506	2.1700	2.1867
H13	4.7199	5.6510	4.9220	4.8052	5.9048	6.3544	4.1271	4.4230	3.7629	3.5451	3.7652	1.0957		1.7718	1.7771	2.1886	2.4820	2.5391
H14	4.3574	5.0774	4.5922	4.8125	4.5648	4.7785	2.8620	3.2594	2.1888	2.9081	3.1551	1.0943	1.7718		1.7770	2.2003	3.0889	2.5338
H15	4.2034	4.9126	4.7695	4.3094	4.9258	5.5033	3.5087	4.2153	3.0974	2.8317	2.5494	1.0959	1.7771	1.7770		2.1847	2.5306	3.0917
C16	2.5425	3.5063	2.7798	2.7679	4.2538	4.9980	2.5353	2.8204	2.7552	1.5553	2.1678	1.5506	2.1886	2.2003	2.1847		1.0983	1.0988
H17	2.6657	3.6897	2.9788	2.4337	5.0043	5.9052	3.4692	3.7613	3.7858	2.1617	2.5331	2.1700	2.4820	3.0889	2.5306	1.0983		1.7688
H18	2.8116	3.8092	2.6018	3.1719	4.5525	5.1495	2.7251	2.5632	3.0221	2.1718	3.0663	2.1867	2.5391	2.5338	3.0917	1.0988	1.7688

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	111.046	C1	C10	H11	109.085
C1	C10	C16	109.931	H2	C1	H3	108.559
H2	C1	H4	108.687	H2	C1	C10	111.230
H3	C1	H4	108.608	H3	C1	C10	109.641
H4	C1	C10	110.059	S5	C7	H8	108.403
S5	C7	H9	107.093	S5	C7	C10	109.946
H6	S5	C7	96.118	C7	C10	H11	108.440
C7	C10	C16	109.968	H8	C7	H9	110.193
H8	C7	C10	110.043	H9	C7	C10	111.083
C10	C16	C12	114.029	C10	C16	H17	107.854
C10	C16	H18	108.602	H11	C10	C16	108.309
C12	C16	H17	108.803	C12	C16	H18	110.082
H13	C12	H14	108.007	H13	C12	H15	108.365
H13	C12	C16	110.410	H14	C12	H15	108.454
H14	C12	C16	111.423	H15	C12	C16	110.093
H17	C16	H18	107.234

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at MP2/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.515	-0.546
2	H	0.208	0.184
3	H	0.178	0.130
4	H	0.182	0.124
5	S	0.012	-0.371
6	H	0.064	0.226
7	C	-0.555	-0.431
8	H	0.213	0.183
9	H	0.222	0.184
10	C	-0.253	0.340
11	H	0.204	0.035
12	C	-0.536	-0.236
13	H	0.186	0.082
14	H	0.180	0.053
15	H	0.184	0.059
16	C	-0.345	-0.114
17	H	0.190	0.050
18	H	0.180	0.048

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

	x	y	z	Total
	1.530	-0.792	0.974	1.979
CHELPG
AIM
ESP	1.544	-0.820	1.001	2.014

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.610	2.592	-2.088
y	2.592	-47.594	-1.627
z	-2.088	-1.627	-49.524

Traceless
	x	y	z
x	-3.051	2.592	-2.088
y	2.592	2.972	-1.627
z	-2.088	-1.627	0.078

Polar
3z²-r²	0.156
x²-y²	-4.015
xy	2.592
xz	-2.088
yz	-1.627

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

	x	y	z
x	11.697	0.533	0.231
y	0.533	9.139	-0.477
z	0.231	-0.477	7.851

<r²> (average value of r²) Å²

<r²>	295.074
(<r²>)^1/2	17.178

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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