CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-595.800112
Energy at 298.15K	-595.813349
HF Energy	-595.800112
Nuclear repulsion energy	306.709333

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	2998	32.13
2	A	3165	2997	8.42
3	A	3157	2989	29.03
4	A	3150	2983	47.38
5	A	3147	2980	10.12
6	A	3105	2941	16.19
7	A	3094	2930	22.38
8	A	3077	2914	24.08
9	A	3073	2910	24.80
10	A	3063	2901	12.98
11	A	3055	2893	5.96
12	A	2772	2625	21.11
13	A	1541	1459	8.16
14	A	1535	1454	10.84
15	A	1530	1449	4.92
16	A	1527	1446	0.57
17	A	1513	1433	1.02
18	A	1506	1427	7.35
19	A	1445	1369	4.58
20	A	1443	1367	8.24
21	A	1409	1334	2.41
22	A	1398	1324	2.72
23	A	1343	1272	0.55
24	A	1325	1255	17.23
25	A	1297	1228	4.99
26	A	1245	1179	8.05
27	A	1201	1137	0.52
28	A	1166	1104	3.59
29	A	1110	1052	1.37
30	A	1071	1014	0.41
31	A	1045	990	1.96
32	A	992	939	5.12
33	A	968	917	2.97
34	A	926	877	2.89
35	A	882	835	1.51
36	A	816	773	1.92
37	A	807	765	5.74
38	A	744	704	1.08
39	A	461	437	0.21
40	A	429	407	15.09
41	A	405	383	4.56
42	A	387	366	4.79
43	A	276	261	0.54
44	A	253	240	0.13
45	A	217	206	0.93
46	A	210	199	0.83
47	A	90	85	0.35
48	A	72	68	1.18

Unscaled Zero Point Vibrational Energy (zpe) 35804.1 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 33906.5 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/6-31G*

A	B	C
0.15187	0.05073	0.04046

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.146	1.875	0.032
H2	-1.168	1.999	-0.320
H3	-0.120	2.023	1.113
H4	0.493	2.620	-0.447
S5	-1.961	-0.456	-0.127
H6	-2.507	-1.246	0.408
C7	-0.534	-0.584	0.361
H8	-0.492	-0.434	1.445
H9	-0.149	-1.576	0.121
C10	0.364	0.470	-0.306
H11	0.336	0.329	-1.388
C12	2.372	-1.059	-0.143
H13	3.399	-1.134	0.214
H14	1.772	-1.826	0.339
H15	2.358	-1.216	-1.221
C16	1.810	0.329	0.188
H17	2.426	1.087	-0.298
H18	1.834	0.474	1.269

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0885	1.0915	1.0917	2.9585	3.9314	2.5110	2.7288	3.4523	1.5325	2.1542	3.8702	4.6539	4.1802	4.1712	2.4976	2.7105	2.7230
H2	1.0885		1.7760	1.7774	2.5871	3.5851	2.7455	3.0811	3.7438	2.1643	2.4885	4.6813	5.5648	4.8697	4.8565	3.4517	3.7085	3.7240
H3	1.0915	1.7760		1.7793	3.3274	4.1085	2.7447	2.5070	3.7336	2.1592	3.0556	4.1580	4.8134	4.3591	4.6999	2.7298	3.0587	2.4992
H4	1.0917	1.7774	1.7793		3.9473	4.9670	3.4599	3.7246	4.2826	2.1584	2.4817	4.1422	4.7939	4.6930	4.3356	2.7174	2.4724	3.0579
S5	2.9585	2.5871	3.3274	3.9473		1.0993	1.5130	2.1514	2.1443	2.5082	2.7354	4.3743	5.4135	4.0034	4.5197	3.8641	4.6534	4.1491
H6	3.9314	3.5851	4.1085	4.9670	1.0993		2.0811	2.4072	2.3979	3.4195	3.7134	4.9132	5.9103	4.3185	5.1306	4.6002	5.5022	4.7480
C7	2.5110	2.7455	2.7447	3.4599	1.5130	2.0811		1.0946	1.0913	1.5370	2.1568	2.9877	3.9748	2.6199	3.3573	2.5216	3.4627	2.7482
H8	2.7288	3.0811	2.5070	3.7246	2.1514	2.4072	1.0946		1.7817	2.1483	3.0485	3.3335	4.1409	2.8789	3.9804	2.7314	3.7236	2.5031
H9	3.4523	3.7438	3.7336	4.2826	2.1443	2.3979	1.0913	1.7817		2.1522	2.4784	2.5869	3.5769	1.9494	2.8667	2.7335	3.7280	3.0746
C10	1.5325	2.1643	2.1592	2.1584	2.5082	3.4195	1.5370	2.1483	2.1522		1.0912	2.5294	3.4729	2.7702	2.7676	1.5347	2.1530	2.1553
H11	2.1542	2.4885	3.0556	2.4817	2.7354	3.7134	2.1568	3.0485	2.4784	1.0912		2.7605	3.7536	3.1127	2.5502	2.1573	2.4759	3.0538
C12	3.8702	4.6813	4.1580	4.1422	4.3743	4.9132	2.9877	3.3335	2.5869	2.5294	2.7605		1.0902	1.0868	1.0899	1.5338	2.1518	2.1522
H13	4.6539	5.5648	4.8134	4.7939	5.4135	5.9103	3.9748	4.1409	3.5769	3.4729	3.7536	1.0902		1.7728	1.7749	2.1611	2.4783	2.4798
H14	4.1802	4.8697	4.3591	4.6930	4.0034	4.3185	2.6199	2.8789	1.9494	2.7702	3.1127	1.0868	1.7728		1.7747	2.1615	3.0528	2.4821
H15	4.1712	4.8565	4.6999	4.3356	4.5197	5.1306	3.3573	3.9804	2.8667	2.7676	2.5502	1.0899	1.7749	1.7747		2.1622	2.4820	3.0551
C16	2.4976	3.4517	2.7298	2.7174	3.8641	4.6002	2.5216	2.7314	2.7335	1.5347	2.1573	1.5338	2.1611	2.1615	2.1622		1.0907	1.0914
H17	2.7105	3.7085	3.0587	2.4724	4.6534	5.5022	3.4627	3.7236	3.7280	2.1530	2.4759	2.1518	2.4783	3.0528	2.4820	1.0907		1.7840
H18	2.7230	3.7240	2.4992	3.0579	4.1491	4.7480	2.7482	2.5031	3.0746	2.1553	3.0538	2.1522	2.4798	2.4821	3.0551	1.0914	1.7840

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	109.784	C1	C10	H11	109.224
C1	C10	C16	109.034	H2	C1	H3	109.112
H2	C1	H4	109.226	H2	C1	C10	110.181
H3	C1	H4	109.174	H3	C1	C10	109.603
H4	C1	C10	109.524	S5	C7	H8	110.154
S5	C7	H9	109.792	S5	C7	C10	110.642
H6	S5	C7	104.510	C7	C10	H11	109.117
C7	C10	C16	110.354	H8	C7	H9	109.189
H8	C7	C10	108.266	H9	C7	C10	108.757
C10	C16	C12	111.036	C10	C16	H17	109.010
C10	C16	H18	109.148	H11	C10	C16	109.309
C12	C16	H17	108.981	C12	C16	H18	108.971
H13	C12	H14	109.041	H13	C12	H15	109.003
H13	C12	C16	109.731	H14	C12	H15	109.241
H14	C12	C16	109.968	H15	C12	C16	109.835
H17	C16	H18	109.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.484
2	H	0.185
3	H	0.156
4	H	0.160
5	S	-0.086
6	H	0.098
7	C	-0.444
8	H	0.181
9	H	0.191
10	C	-0.131
11	H	0.159
12	C	-0.489
13	H	0.166
14	H	0.158
15	H	0.161
16	C	-0.284
17	H	0.156
18	H	0.147

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

	x	y	z	Total
	1.447	-0.733	0.745	1.785
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.574	2.418	-1.621
y	2.418	-45.945	-1.669
z	-1.621	-1.669	-48.121

Traceless
	x	y	z
x	-2.541	2.418	-1.621
y	2.418	2.903	-1.669
z	-1.621	-1.669	-0.362

Polar
3z²-r²	-0.723
x²-y²	-3.629
xy	2.418
xz	-1.621
yz	-1.669

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

	x	y	z
x	12.289	0.337	0.129
y	0.337	9.952	-0.227
z	0.129	-0.227	8.647

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

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: M06-2X/6-31G*

States and conformations

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