CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-272.894415
Energy at 298.15K	-272.907893
HF Energy	-272.894415
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3667	23.40
2	A	3177	3013	17.06
3	A	3152	2989	49.19
4	A	3145	2983	39.94
5	A	3133	2972	41.51
6	A	3098	2939	20.98
7	A	3072	2914	62.47
8	A	3068	2910	63.23
9	A	3062	2905	5.13
10	A	3053	2896	9.68
11	A	3047	2890	40.32
12	A	2993	2839	55.00
13	A	1562	1482	2.99
14	A	1550	1470	6.25
15	A	1541	1461	13.75
16	A	1537	1458	3.02
17	A	1534	1455	4.66
18	A	1526	1447	2.03
19	A	1496	1419	3.16
20	A	1455	1380	2.81
21	A	1449	1374	8.40
22	A	1426	1352	0.65
23	A	1393	1321	5.16
24	A	1361	1291	1.20
25	A	1327	1259	14.06
26	A	1309	1241	11.99
27	A	1277	1211	28.82
28	A	1209	1147	1.46
29	A	1199	1137	6.72
30	A	1154	1095	0.21
31	A	1117	1060	92.33
32	A	1066	1011	1.86
33	A	1049	995	11.99
34	A	997	945	6.02
35	A	953	904	2.08
36	A	936	888	1.08
37	A	845	801	3.50
38	A	784	744	5.88
39	A	507	480	6.63
40	A	453	429	1.46
41	A	404	383	2.33
42	A	297	282	4.21
43	A	271	257	78.74
44	A	251	238	2.05
45	A	249	236	43.43
46	A	219	207	0.73
47	A	124	118	2.42
48	A	86	81	6.09

Unscaled Zero Point Vibrational Energy (zpe) 36887.1 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 34987.4 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 wB97X-D/6-31G*

A	B	C
0.16534	0.07623	0.05668

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.777	1.689	-0.006
H2	-1.808	1.639	-0.362
H3	-0.797	1.906	1.070
H4	-0.275	2.525	-0.506
O5	-2.097	-0.860	-0.230
H6	-2.570	-1.593	0.181
C7	-0.801	-0.801	0.347
H8	-0.866	-0.657	1.439
H9	-0.269	-1.746	0.166
C10	-0.042	0.371	-0.271
H11	-0.021	0.198	-1.357
C12	2.299	-0.735	-0.163
H13	3.336	-0.559	0.140
H14	1.980	-1.672	0.303
H15	2.290	-0.883	-1.249
C16	1.408	0.444	0.234
H17	1.855	1.367	-0.156
H18	1.402	0.553	1.328

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0923	1.0978	1.0957	2.8795	3.7446	2.5148	2.7564	3.4761	1.5313	2.1486	3.9193	4.6894	4.3579	4.1908	2.5258	2.6556	2.7961
H2	1.0923		1.7729	1.7764	2.5194	3.3647	2.7331	3.0663	3.7554	2.1755	2.5019	4.7483	5.6168	5.0751	4.8929	3.4823	3.6792	3.7872
H3	1.0978	1.7729		1.7717	3.3215	4.0223	2.8020	2.5903	3.7991	2.1735	3.0672	4.2528	4.9019	4.5942	4.7632	2.7749	2.9712	2.5955
H4	1.0957	1.7764	1.7717		3.8542	4.7639	3.4735	3.7755	4.3231	2.1785	2.4898	4.1679	4.7925	4.8328	4.3294	2.7766	2.4496	3.1729
O5	2.8795	2.5194	3.3215	3.8542		0.9637	1.4198	2.0839	2.0692	2.3962	2.5892	4.3989	5.4547	4.1913	4.5039	3.7688	4.5376	4.0829
H6	3.7446	3.3647	4.0223	4.7639	0.9637		1.9451	2.3164	2.3055	3.2330	3.4745	4.9562	5.9965	4.5521	5.1150	4.4696	5.3347	4.6583
C7	2.5148	2.7331	2.8020	3.4735	1.4198	1.9451		1.1033	1.0992	1.5275	2.1241	3.1430	4.1501	2.9148	3.4798	2.5386	3.4658	2.7660
H8	2.7564	3.0663	2.5903	3.7755	2.0839	2.3164	1.1033		1.7783	2.1589	3.0434	3.5483	4.3995	3.2278	4.1514	2.7989	3.7474	2.5726
H9	3.4761	3.7554	3.7991	4.3231	2.0692	2.3055	1.0992	1.7783		2.1739	2.4822	2.7801	3.7965	2.2548	3.0489	2.7594	3.7828	3.0706
C10	1.5313	2.1755	2.1735	2.1785	2.3962	3.2330	1.5275	2.1589	2.1739		1.0992	2.5922	3.5286	2.9321	2.8229	1.5377	2.1462	2.1630
H11	2.1486	2.5019	3.0672	2.4898	2.5892	3.4745	2.1241	3.0434	2.4822	1.0992		2.7710	3.7529	3.2029	2.5532	2.1522	2.5155	3.0593
C12	3.9193	4.7483	4.2528	4.1679	4.3989	4.9562	3.1430	3.5483	2.7801	2.5922	2.7710		1.0949	1.0947	1.0962	1.5306	2.1488	2.1652
H13	4.6894	5.6168	4.9019	4.7925	5.4547	5.9965	4.1501	4.3995	3.7965	3.5286	3.7529	1.0949		1.7628	1.7696	2.1756	2.4477	2.5276
H14	4.3579	5.0751	4.5942	4.8328	4.1913	4.5521	2.9148	3.2278	2.2548	2.9321	3.2029	1.0947	1.7628		1.7690	2.1935	3.0767	2.5170
H15	4.1908	4.8929	4.7632	4.3294	4.5039	5.1150	3.4798	4.1514	3.0489	2.8229	2.5532	1.0962	1.7696	1.7690		2.1770	2.5397	3.0811
C16	2.5258	3.4823	2.7749	2.7766	3.7688	4.4696	2.5386	2.7989	2.7594	1.5377	2.1522	1.5306	2.1756	2.1935	2.1770		1.0974	1.0997
H17	2.6556	3.6792	2.9712	2.4496	4.5376	5.3347	3.4658	3.7474	3.7828	2.1462	2.5155	2.1488	2.4477	3.0767	2.5397	1.0974		1.7524
H18	2.7961	3.7872	2.5955	3.1729	4.0829	4.6583	2.7660	2.5726	3.0706	2.1630	3.0593	2.1652	2.5276	2.5170	3.0811	1.0997	1.7524

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	110.604	C1	C10	H11	108.413
C1	C10	C16	110.776	H2	C1	H3	108.092
H2	C1	H4	108.566	H2	C1	C10	110.925
H3	C1	H4	107.745	H3	C1	C10	110.440
H4	C1	C10	110.962	O5	C7	H8	110.747
O5	C7	H9	109.802	O5	C7	C10	108.729
H6	O5	C7	107.855	C7	C10	H11	106.792
C7	C10	C16	111.827	H8	C7	H9	107.681
H8	C7	C10	109.231	H9	C7	C10	110.649
C10	C16	C12	115.313	C10	C16	H17	107.902
C10	C16	H18	109.069	H11	C10	C16	108.260
C12	C16	H17	108.588	C12	C16	H18	109.724
H13	C12	H14	107.236	H13	C12	H15	107.732
H13	C12	C16	110.832	H14	C12	H15	107.698
H14	C12	C16	112.279	H15	C12	C16	110.862
H17	C16	H18	105.807

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.497
2	H	0.191
3	H	0.148
4	H	0.155
5	O	-0.642
6	H	0.409
7	C	-0.051
8	H	0.127
9	H	0.137
10	C	-0.126
11	H	0.155
12	C	-0.502
13	H	0.166
14	H	0.160
15	H	0.163
16	C	-0.296
17	H	0.157
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
	0.443	-1.057	0.977	1.506
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.556	3.268	-2.476
y	3.268	-36.819	-1.609
z	-2.476	-1.609	-39.532

Traceless
	x	y	z
x	-1.381	3.268	-2.476
y	3.268	2.726	-1.609
z	-2.476	-1.609	-1.345

Polar
3z²-r²	-2.690
x²-y²	-2.737
xy	3.268
xz	-2.476
yz	-1.609

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

	x	y	z
x	9.242	0.005	-0.031
y	0.005	8.534	-0.115
z	-0.031	-0.115	7.633

<r²> (average value of r²) Å²

<r²>	214.385
(<r²>)^1/2	14.642

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

using model chemistry: wB97X-D/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 C5H12O (1-Butanol, 2-methyl-)

using model chemistry: wB97X-D/6-31G*

States and conformations

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