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	-591.323813
Energy at 298.15K	-591.336827
HF Energy	-590.802614
Nuclear repulsion energy	297.511717

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'	3159	3015	53.54
2	A'	3148	3005	45.65
3	A'	3143	3000	12.99
4	A'	3081	2941	13.30
5	A'	3076	2936	14.34
6	A'	3068	2928	5.07
7	A'	2465	2353	35.81
8	A'	1610	1537	9.93
9	A'	1607	1533	9.31
10	A'	1583	1511	2.18
11	A'	1572	1501	7.75
12	A'	1498	1430	7.59
13	A'	1454	1388	0.17
14	A'	1387	1324	21.52
15	A'	1318	1258	11.85
16	A'	1251	1194	3.04
17	A'	1189	1135	3.87
18	A'	1023	976	0.81
19	A'	992	947	2.56
20	A'	849	810	1.92
21	A'	767	732	2.31
22	A'	727	694	8.47
23	A'	525	501	1.01
24	A'	390	372	0.47
25	A'	266	253	1.00
26	A'	249	237	1.07
27	A'	191	183	2.37
28	A"	3212	3066	10.63
29	A"	3151	3007	11.67
30	A"	3145	3002	7.15
31	A"	3122	2980	10.23
32	A"	3074	2934	22.18
33	A"	1599	1526	1.25
34	A"	1589	1517	0.83
35	A"	1481	1413	8.06
36	A"	1432	1367	2.71
37	A"	1384	1321	0.01
38	A"	1269	1211	2.71
39	A"	1134	1083	0.08
40	A"	1008	962	1.03
41	A"	1003	957	0.17
42	A"	958	914	0.15
43	A"	793	757	3.52
44	A"	377	360	0.00
45	A"	259	247	0.04
46	A"	174	166	23.13
47	A"	107	102	1.56
48	A"	57	54	8.28

Unscaled Zero Point Vibrational Energy (zpe) 35956.4 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 34320.3 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
0.19390	0.03879	0.03627

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

Geometric Data calculated at MP2/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.554	0.705	0.000
H2	1.913	1.745	0.000
S3	-2.583	-0.313	0.000
H4	-2.945	-1.639	0.000
C5	-0.686	-0.600	0.000
C6	0.000	0.779	0.000
C7	2.102	0.016	1.275
C8	2.102	0.016	-1.275
H9	-0.433	-1.169	0.895
H10	-0.433	-1.169	-0.895
H11	-0.327	1.339	-0.886
H12	-0.327	1.339	0.886
H13	3.196	0.075	-1.296
H14	3.196	0.075	1.296
H15	1.818	-1.042	1.295
H16	1.818	-1.042	-1.295
H17	1.710	0.501	2.177
H18	1.710	0.501	-2.177

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0995	4.2611	5.0732	2.5924	1.5562	1.5496	1.5496	2.8743	2.8743	2.1743	2.1743	2.1847	2.1847	2.1907	2.1907	2.1918	2.1918
H2	1.0995		4.9445	5.9197	3.4996	2.1425	2.1565	2.1565	3.8458	3.8458	2.4430	2.4430	2.4727	2.4727	3.0743	3.0743	2.5151	2.5151
S3	4.2611	4.9445		1.3738	1.9191	2.8048	4.8667	4.8667	2.4814	2.4814	2.9331	2.9331	5.9358	5.9358	4.6453	4.6453	4.8816	4.8816
H4	5.0732	5.9197	1.3738		2.4867	3.8104	5.4621	5.4621	2.7079	2.7079	4.0621	4.0621	6.5064	6.5064	4.9718	4.9718	5.5662	5.5662
C5	2.5924	3.4996	1.9191	2.4867		1.5402	3.1266	3.1266	1.0902	1.0902	2.1613	2.1613	4.1479	4.1479	2.8532	2.8532	3.4187	3.4187
C6	1.5562	2.1425	2.8048	3.8104	1.5402		2.5744	2.5744	2.1872	2.1872	1.0979	1.0979	3.5203	3.5203	2.8809	2.8809	2.7818	2.7818
C7	1.5496	2.1565	4.8667	5.4621	3.1266	2.5744		2.5507	2.8236	3.5409	3.5105	2.7932	2.7956	1.0962	1.0955	2.7941	1.0964	3.5081
C8	1.5496	2.1565	4.8667	5.4621	3.1266	2.5744	2.5507		3.5409	2.8236	2.7932	3.5105	1.0962	2.7956	2.7941	1.0955	3.5081	1.0964
H9	2.8743	3.8458	2.4814	2.7079	1.0902	2.1872	2.8236	3.5409		1.7897	3.0776	2.5097	4.4181	3.8574	2.2895	3.1429	3.0037	4.1005
H10	2.8743	3.8458	2.4814	2.7079	1.0902	2.1872	3.5409	2.8236	1.7897		2.5097	3.0776	3.8574	4.4181	3.1429	2.2895	4.1005	3.0037
H11	2.1743	2.4430	2.9331	4.0621	2.1613	1.0979	3.5105	2.7932	3.0776	2.5097		1.7727	3.7655	4.3331	3.8766	3.2305	3.7727	2.5525
H12	2.1743	2.4430	2.9331	4.0621	2.1613	1.0979	2.7932	3.5105	2.5097	3.0776	1.7727		4.3331	3.7655	3.2305	3.8766	2.5525	3.7727
H13	2.1847	2.4727	5.9358	6.5064	4.1479	3.5203	2.7956	1.0962	4.4181	3.8574	3.7655	4.3331		2.5929	3.1408	1.7744	3.8020	1.7795
H14	2.1847	2.4727	5.9358	6.5064	4.1479	3.5203	1.0962	2.7956	3.8574	4.4181	4.3331	3.7655	2.5929		1.7744	3.1408	1.7795	3.8020
H15	2.1907	3.0743	4.6453	4.9718	2.8532	2.8809	1.0955	2.7941	2.2895	3.1429	3.8766	3.2305	3.1408	1.7744		2.5902	1.7807	3.8010
H16	2.1907	3.0743	4.6453	4.9718	2.8532	2.8809	2.7941	1.0955	3.1429	2.2895	3.2305	3.8766	1.7744	3.1408	2.5902		3.8010	1.7807
H17	2.1918	2.5151	4.8816	5.5662	3.4187	2.7818	1.0964	3.5081	3.0037	4.1005	3.7727	2.5525	3.8020	1.7795	1.7807	3.8010		4.3536
H18	2.1918	2.5151	4.8816	5.5662	3.4187	2.7818	3.5081	1.0964	4.1005	3.0037	2.5525	3.7727	1.7795	3.8020	3.8010	1.7807	4.3536

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	113.697	C1	C6	H11	108.788
C1	C6	H12	108.788	C1	C7	H14	110.144
C1	C7	H15	110.660	C1	C7	H17	110.691
C1	C8	H13	110.144	C1	C8	H16	110.660
C1	C8	H18	110.691	H2	C1	C6	106.288
H2	C1	C7	107.780	H2	C1	C8	107.780
S3	C5	C6	107.845	S3	C5	H9	107.894
S3	C5	H10	107.894	H4	S3	C5	96.681
C5	C6	H11	108.867	C5	C6	H12	108.867
C6	C1	C7	111.969	C6	C1	C8	111.969
C6	C5	H9	111.359	C6	C5	H10	111.359
C7	C1	C8	110.773	H9	C5	H10	110.331
H11	C6	H12	107.666	H13	C8	H16	108.112
H13	C8	H18	108.498	H14	C7	H15	108.112
H14	C7	H17	108.498	H15	C7	H17	108.661
H16	C8	H18	108.661

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	ESP
1	C	-0.252	0.222
2	H	0.196	-0.007
3	S	0.018	-0.371
4	H	0.063	0.207
5	C	-0.583	-0.160
6	C	-0.348	-0.184
7	C	-0.512	-0.348
8	C	-0.512	-0.348
9	H	0.221	0.125
10	H	0.221	0.125
11	H	0.201	0.103
12	H	0.201	0.103
13	H	0.184	0.096
14	H	0.184	0.096
15	H	0.177	0.083
16	H	0.177	0.083
17	H	0.182	0.088
18	H	0.182	0.088

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

	x	y	z	Total
	1.758	-1.058	0.000	2.051
CHELPG
AIM
ESP	1.774	-1.083	0.000	2.078

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.342	3.658	0.000
y	3.658	-46.515	0.000
z	0.000	0.000	-50.407

Traceless
	x	y	z
x	-4.881	3.658	0.000
y	3.658	5.359	0.000
z	0.000	0.000	-0.478

Polar
3z²-r²	-0.956
x²-y²	-6.827
xy	3.658
xz	0.000
yz	0.000

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

	x	y	z
x	11.947	0.732	0.000
y	0.732	8.792	0.000
z	0.000	0.000	7.941

<r²> (average value of r²) Å²

<r²>	318.136
(<r²>)^1/2	17.836

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

using model chemistry: MP2/3-21G

States and conformations

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