CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-592.886330
Energy at 298.15K
HF Energy	-592.886330
Nuclear repulsion energy	301.563883

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3171	3004	33.19
2	A'	3161	2994	43.88
3	A'	3105	2941	13.46
4	A'	3092	2929	6.52
5	A'	3069	2907	15.60
6	A'	3053	2891	5.88
7	A'	2731	2587	10.04
8	A'	1584	1500	16.58
9	A'	1581	1497	11.74
10	A'	1547	1466	2.89
11	A'	1532	1451	7.90
12	A'	1484	1406	13.23
13	A'	1432	1356	0.24
14	A'	1375	1302	16.97
15	A'	1307	1238	9.05
16	A'	1241	1176	4.69
17	A'	1182	1120	3.72
18	A'	1057	1001	2.12
19	A'	1018	964	1.63
20	A'	920	872	0.07
21	A'	801	758	1.15
22	A'	791	750	6.93
23	A'	539	511	1.58
24	A'	399	378	0.36
25	A'	307	291	0.25
26	A'	267	253	1.26
27	A'	212	201	2.15
28	A"	3169	3002	7.25
29	A"	3154	2988	6.66
30	A"	3122	2958	21.33
31	A"	3100	2936	0.68
32	A"	3088	2925	12.53
33	A"	1571	1488	2.07
34	A"	1560	1477	0.85
35	A"	1467	1389	15.21
36	A"	1414	1340	2.60
37	A"	1356	1284	0.09
38	A"	1253	1187	3.97
39	A"	1137	1077	0.02
40	A"	1010	957	0.57
41	A"	1001	948	1.56
42	A"	969	918	0.23
43	A"	783	742	3.83
44	A"	381	361	0.00
45	A"	292	277	0.06
46	A"	205	194	22.32
47	A"	116	110	0.47
48	A"	33i	31i	4.42

Unscaled Zero Point Vibrational Energy (zpe) 36036.3 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 34133.6 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 M06-2X/3-21G*

A	B	C
0.19530	0.04036	0.03773

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.649	-0.354	0.000
H2	2.568	0.246	0.000
S3	-2.203	1.260	0.000
H4	-3.261	0.434	0.000
C5	-0.913	-0.044	0.000
C6	0.467	0.645	0.000
C7	1.649	-1.235	1.265
C8	1.649	-1.235	-1.265
H9	-1.027	-0.664	0.892
H10	-1.027	-0.664	-0.892
H11	0.540	1.288	-0.886
H12	0.540	1.288	0.886
H13	2.549	-1.858	-1.293
H14	2.549	-1.858	1.293
H15	0.779	-1.901	1.270
H16	0.779	-1.901	-1.270
H17	1.623	-0.620	2.171
H18	1.623	-0.620	-2.171

Atom - Atom Distances (Å)

	C1	H2	S3	H4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.0977	4.1764	4.9731	2.5804	1.5472	1.5413	1.5413	2.8374	2.8374	2.1708	2.1708	2.1781	2.1781	2.1819	2.1819	2.1872	2.1872
H2	1.0977		4.8778	5.8327	3.4930	2.1387	2.1534	2.1534	3.8141	3.8141	2.4470	2.4470	2.4694	2.4694	3.0692	3.0692	2.5209	2.5209
S3	4.1764	4.8778		1.3428	1.8344	2.7400	4.7604	4.7604	2.4253	2.4253	2.8821	2.8821	5.8289	5.8289	4.5274	4.5274	4.7840	4.7840
H4	4.9731	5.8327	1.3428		2.3968	3.7344	5.3382	5.3382	2.6449	2.6449	3.9951	3.9951	6.3786	6.3786	4.8363	4.8363	5.4482	5.4482
C5	2.5804	3.4930	1.8344	2.3968		1.5419	3.0952	3.0952	1.0925	1.0925	2.1604	2.1604	4.1167	4.1167	2.8148	2.8148	3.3875	3.3875
C6	1.5472	2.1387	2.7400	3.7344	1.5419		2.5551	2.5551	2.1771	2.1771	1.0975	1.0975	3.5028	3.5028	2.8615	2.8615	2.7655	2.7655
C7	1.5413	2.1534	4.7604	5.3382	3.0952	2.5551		2.5295	2.7611	3.4838	3.4960	2.7819	2.7823	1.0951	1.0953	2.7610	1.0954	3.4903
C8	1.5413	2.1534	4.7604	5.3382	3.0952	2.5551	2.5295		3.4838	2.7611	2.7819	3.4960	1.0951	2.7823	2.7610	1.0953	3.4903	1.0954
H9	2.8374	3.8141	2.4253	2.6449	1.0925	2.1771	2.7611	3.4838		1.7842	3.0701	2.5027	4.3574	3.7911	2.2211	3.0764	2.9427	4.0504
H10	2.8374	3.8141	2.4253	2.6449	1.0925	2.1771	3.4838	2.7611	1.7842		2.5027	3.0701	3.7911	4.3574	3.0764	2.2211	4.0504	2.9427
H11	2.1708	2.4470	2.8821	3.9951	2.1604	1.0975	3.4960	2.7819	3.0701	2.5027		1.7723	3.7552	4.3226	3.8566	3.2207	3.7629	2.5426
H12	2.1708	2.4470	2.8821	3.9951	2.1604	1.0975	2.7819	3.4960	2.5027	3.0701	1.7723		4.3226	3.7552	3.2207	3.8566	2.5426	3.7629
H13	2.1781	2.4694	5.8289	6.3786	4.1167	3.5028	2.7823	1.0951	4.3574	3.7911	3.7552	4.3226		2.5863	3.1148	1.7705	3.7933	1.7778
H14	2.1781	2.4694	5.8289	6.3786	4.1167	3.5028	1.0951	2.7823	3.7911	4.3574	4.3226	3.7552	2.5863		1.7705	3.1148	1.7778	3.7933
H15	2.1819	3.0692	4.5274	4.8363	2.8148	2.8615	1.0953	2.7610	2.2211	3.0764	3.8566	3.2207	3.1148	1.7705		2.5394	1.7791	3.7670
H16	2.1819	3.0692	4.5274	4.8363	2.8148	2.8615	2.7610	1.0953	3.0764	2.2211	3.2207	3.8566	1.7705	3.1148	2.5394		3.7670	1.7791
H17	2.1872	2.5209	4.7840	5.4482	3.3875	2.7655	1.0954	3.4903	2.9427	4.0504	3.7629	2.5426	3.7933	1.7778	1.7791	3.7670		4.3417
H18	2.1872	2.5209	4.7840	5.4482	3.3875	2.7655	3.4903	1.0954	4.0504	2.9427	2.5426	3.7629	1.7778	3.7933	3.7670	1.7791	4.3417

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	113.294	C1	C6	H11	109.148
C1	C6	H12	109.148	C1	C7	H14	110.270
C1	C7	H15	110.557	C1	C7	H17	110.971
C1	C8	H13	110.270	C1	C8	H16	110.557
C1	C8	H18	110.971	H2	C1	C6	106.686
H2	C1	C7	108.196	H2	C1	C8	108.196
S3	C5	C6	108.183	S3	C5	H9	109.283
S3	C5	H10	109.283	H4	S3	C5	96.719
C5	C6	H11	108.708	C5	C6	H12	108.708
C6	C1	C7	111.643	C6	C1	C8	111.643
C6	C5	H9	110.294	C6	C5	H10	110.294
C7	C1	C8	110.291	H9	C5	H10	109.478
H11	C6	H12	107.684	H13	C8	H16	107.852
H13	C8	H18	108.500	H14	C7	H15	107.852
H14	C7	H17	108.500	H15	C7	H17	108.602
H16	C8	H18	108.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.286
2	H	0.211
3	S	-0.070
4	H	0.126
5	C	-0.562
6	C	-0.378
7	C	-0.543
8	C	-0.543
9	H	0.229
10	H	0.229
11	H	0.212
12	H	0.212
13	H	0.197
14	H	0.197
15	H	0.189
16	H	0.189
17	H	0.195
18	H	0.195

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

	x	y	z	Total
	0.755	-1.681	0.000	1.843
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.870	3.744	0.000
y	3.744	-50.396	0.000
z	0.000	0.000	-49.094

Traceless
	x	y	z
x	3.876	3.744	0.000
y	3.744	-2.915	0.000
z	0.000	0.000	-0.961

Polar
3z²-r²	-1.922
x²-y²	4.527
xy	3.744
xz	0.000
yz	0.000

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

	x	y	z
x	11.295	-1.309	0.000
y	-1.309	9.200	0.000
z	0.000	0.000	8.307

<r²> (average value of r²) Å²

<r²>	307.222
(<r²>)^1/2	17.528

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

using model chemistry: M06-2X/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: M06-2X/3-21G*

States and conformations

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