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	-271.347754
Energy at 298.15K	-271.361340
HF Energy	-271.347754
Nuclear repulsion energy	258.078457

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	3595	3405	1.79
2	A	3139	2973	4.59
3	A	3124	2959	36.02
4	A	3119	2954	29.69
5	A	3103	2939	20.90
6	A	3095	2931	1.06
7	A	3066	2904	51.22
8	A	3052	2891	2.01
9	A	3048	2887	18.53
10	A	3038	2878	9.02
11	A	3035	2875	21.71
12	A	3005	2846	32.36
13	A	1586	1502	2.21
14	A	1575	1492	8.82
15	A	1573	1490	11.75
16	A	1565	1482	8.14
17	A	1556	1474	10.13
18	A	1548	1467	3.57
19	A	1479	1401	3.09
20	A	1466	1389	10.92
21	A	1445	1369	12.78
22	A	1423	1348	1.04
23	A	1394	1320	0.64
24	A	1375	1303	0.58
25	A	1341	1270	7.72
26	A	1293	1224	0.08
27	A	1271	1204	31.00
28	A	1218	1154	0.64
29	A	1191	1128	7.00
30	A	1148	1087	4.42
31	A	1075	1018	31.63
32	A	1054	999	29.43
33	A	1049	994	28.01
34	A	1021	967	9.10
35	A	964	913	2.97
36	A	933	884	2.47
37	A	850	805	4.13
38	A	790	749	8.21
39	A	507	481	5.82
40	A	450	427	2.42
41	A	406	384	4.59
42	A	326	309	128.40
43	A	312	296	17.13
44	A	264	250	1.33
45	A	248	235	2.54
46	A	233	221	0.95
47	A	125	118	5.28
48	A	60	57	1.52

Unscaled Zero Point Vibrational Energy (zpe) 36764.8 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 34823.6 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
0.17003	0.07534	0.05674

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.847	1.634	0.012
H2	-1.880	1.483	-0.306
H3	-0.834	1.822	1.093
H4	-0.424	2.506	-0.497
O5	-2.094	-0.838	-0.208
H6	-2.604	-1.577	0.211
C7	-0.739	-0.839	0.325
H8	-0.727	-0.719	1.419
H9	-0.211	-1.767	0.070
C10	-0.033	0.367	-0.301
H11	-0.013	0.211	-1.387
C12	2.310	-0.702	-0.149
H13	3.349	-0.510	0.139
H14	1.987	-1.618	0.355
H15	2.281	-0.875	-1.230
C16	1.409	0.494	0.224
H17	1.843	1.414	-0.186
H18	1.377	0.613	1.316

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0914	1.0973	1.0946	2.7782	3.6660	2.4953	2.7447	3.4606	1.5383	2.1634	3.9307	4.7132	4.3273	4.1979	2.5366	2.7063	2.7724
H2	1.0914		1.7791	1.7896	2.3335	3.1870	2.6631	3.0257	3.6728	2.1579	2.5049	4.7283	5.6131	5.0008	4.8711	3.4752	3.7258	3.7405
H3	1.0973	1.7791		1.7788	3.2182	3.9323	2.7714	2.5643	3.7838	2.1688	3.0698	4.2191	4.8830	4.5100	4.7304	2.7483	2.9953	2.5299
H4	1.0946	1.7896	1.7788		3.7497	4.6827	3.4591	3.7640	4.3160	2.1837	2.4965	4.2297	4.8718	4.8529	4.3921	2.8161	2.5359	3.1801
O5	2.7782	2.3335	3.2182	3.7497		0.9904	1.4562	2.1281	2.1182	2.3895	2.6126	4.4071	5.4638	4.1931	4.4931	3.7729	4.5364	4.0586
H6	3.6660	3.1870	3.9323	4.6827	0.9904		2.0091	2.3909	2.4048	3.2635	3.5308	5.0045	6.0479	4.5934	5.1410	4.5159	5.3743	4.6754
C7	2.4953	2.6631	2.7714	3.4591	1.4562	2.0091		1.1013	1.0976	1.5310	2.1355	3.0887	4.1048	2.8352	3.3964	2.5299	3.4648	2.7503
H8	2.7447	3.0257	2.5643	3.7640	2.1281	2.3909	1.1013		1.7851	2.1500	3.0420	3.4187	4.2776	3.0513	4.0116	2.7325	3.7064	2.4925
H9	3.4606	3.6728	3.7838	4.3160	2.1182	2.4048	1.0976	1.7851		2.1731	2.4644	2.7456	3.7755	2.2213	2.9482	2.7855	3.7953	3.1201
C10	1.5383	2.1579	2.1688	2.1837	2.3895	3.2635	1.5310	2.1500	2.1731		1.0974	2.5802	3.5212	2.9072	2.7857	1.5402	2.1521	2.1592
H11	2.1634	2.5049	3.0698	2.4965	2.6126	3.5308	2.1355	3.0420	2.4644	1.0974		2.7863	3.7614	3.2217	2.5426	2.1673	2.5173	3.0655
C12	3.9307	4.7283	4.2191	4.2297	4.4071	5.0045	3.0887	3.4187	2.7456	2.5802	2.7863		1.0945	1.0944	1.0954	1.5428	2.1672	2.1780
H13	4.7132	5.6131	4.8830	4.8718	5.4638	6.0479	4.1048	4.2776	3.7755	3.5212	3.7614	1.0945		1.7689	1.7743	2.1854	2.4643	2.5558
H14	4.3273	5.0008	4.5100	4.8529	4.1931	4.5934	2.8352	3.0513	2.2213	2.9072	3.2217	1.0944	1.7689		1.7746	2.1935	3.0834	2.5044
H15	4.1979	4.8711	4.7304	4.3921	4.4931	5.1410	3.3964	4.0116	2.9482	2.7857	2.5426	1.0954	1.7743	1.7746		2.1789	2.5542	3.0840
C16	2.5366	3.4752	2.7483	2.8161	3.7729	4.5159	2.5299	2.7325	2.7855	1.5402	2.1673	1.5428	2.1854	2.1935	2.1789		1.0969	1.0987
H17	2.7063	3.7258	2.9953	2.5359	4.5364	5.3743	3.4648	3.7064	3.7953	2.1521	2.5173	2.1672	2.4643	3.0834	2.5542	1.0969		1.7646
H18	2.7724	3.7405	2.5299	3.1801	4.0586	4.6754	2.7503	2.4925	3.1201	2.1592	3.0655	2.1780	2.5558	2.5044	3.0840	1.0987	1.7646

picture of 1-Butanol, 2-methyl- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C10	C7	108.774	C1	C10	H11	109.189
C1	C10	C16	110.972	H2	C1	H3	108.754
H2	C1	H4	109.897	H2	C1	C10	109.100
H3	C1	H4	108.494	H3	C1	C10	109.617
H4	C1	C10	110.946	O5	C7	H8	111.883
O5	C7	H9	111.299	O5	C7	C10	106.213
H6	O5	C7	108.911	C7	C10	H11	107.531
C7	C10	C16	110.926	H8	C7	H9	108.542
H8	C7	C10	108.424	H9	C7	C10	110.435
C10	C16	C12	113.628	C10	C16	H17	108.217
C10	C16	H18	108.660	H11	C10	C16	109.368
C12	C16	H17	109.204	C12	C16	H18	109.936
H13	C12	H14	107.827	H13	C12	H15	108.239
H13	C12	C16	110.770	H14	C12	H15	108.268
H14	C12	C16	111.426	H15	C12	C16	110.201
H17	C16	H18	106.969

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.541
2	H	0.226
3	H	0.177
4	H	0.185
5	O	-0.581
6	H	0.351
7	C	-0.106
8	H	0.169
9	H	0.182
10	C	-0.290
11	H	0.210
12	C	-0.576
13	H	0.199
14	H	0.190
15	H	0.196
16	C	-0.382
17	H	0.202
18	H	0.188

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

	x	y	z	Total
	0.447	-1.252	1.088	1.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.800	3.414	-2.705
y	3.414	-37.122	-1.627
z	-2.705	-1.627	-39.988

Traceless
	x	y	z
x	-1.245	3.414	-2.705
y	3.414	2.772	-1.627
z	-2.705	-1.627	-1.527

Polar
3z²-r²	-3.053
x²-y²	-2.678
xy	3.414
xz	-2.705
yz	-1.627

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

	x	y	z
x	8.818	0.117	-0.050
y	0.117	7.954	-0.159
z	-0.050	-0.159	6.987

<r²> (average value of r²) Å²

<r²>	214.364
(<r²>)^1/2	14.641

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-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 C5H12O (1-Butanol, 2-methyl-)

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

States and conformations

All results from a given calculation for C₅H₁₂O (1-Butanol, 2-methyl-)