CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-272.974119
Energy at 298.15K	-272.987436
Nuclear repulsion energy	257.362651

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3756	3599	12.39
2	A	3143	3011	19.11
3	A	3115	2984	54.16
4	A	3109	2978	46.77
5	A	3100	2970	38.81
6	A	3059	2930	22.24
7	A	3046	2918	50.03
8	A	3041	2913	53.88
9	A	3029	2902	43.45
10	A	3020	2894	16.28
11	A	3014	2887	22.44
12	A	2971	2846	50.33
13	A	1551	1486	2.50
14	A	1539	1475	5.60
15	A	1537	1472	7.01
16	A	1532	1467	4.34
17	A	1525	1461	5.25
18	A	1515	1452	1.17
19	A	1476	1414	4.58
20	A	1443	1383	2.39
21	A	1432	1372	3.53
22	A	1412	1353	1.70
23	A	1382	1324	4.16
24	A	1350	1293	2.80
25	A	1319	1264	11.47
26	A	1282	1228	2.91
27	A	1263	1210	35.88
28	A	1195	1144	0.37
29	A	1186	1136	5.28
30	A	1134	1087	2.81
31	A	1078	1032	84.52
32	A	1047	1003	1.55
33	A	1033	990	16.96
34	A	989	947	5.99
35	A	939	900	1.57
36	A	916	878	1.46
37	A	830	796	3.71
38	A	769	737	5.47
39	A	494	474	6.66
40	A	445	426	1.54
41	A	391	374	2.05
42	A	278	266	4.22
43	A	270	258	60.43
44	A	249	238	51.22
45	A	226	216	1.37
46	A	220	210	3.65
47	A	117	113	4.04
48	A	75	72	4.02

Unscaled Zero Point Vibrational Energy (zpe) 36419.4 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 34889.8 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 B3LYPultrafine/6-31G*

A	B	C
0.16403	0.07492	0.05604

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.778	1.694	-0.014
H2	-1.812	1.638	-0.364
H3	-0.796	1.933	1.058
H4	-0.280	2.522	-0.531
O5	-2.102	-0.865	-0.239
H6	-2.585	-1.595	0.174
C7	-0.809	-0.800	0.360
H8	-0.886	-0.643	1.450
H9	-0.265	-1.743	0.199
C10	-0.043	0.369	-0.264
H11	-0.020	0.188	-1.349
C12	2.312	-0.731	-0.175
H13	3.343	-0.566	0.158
H14	1.982	-1.686	0.249
H15	2.330	-0.842	-1.266
C16	1.410	0.437	0.246
H17	1.853	1.372	-0.123
H18	1.404	0.523	1.343

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0932	1.0985	1.0964	2.8893	3.7574	2.5217	2.7599	3.4811	1.5354	2.1507	3.9311	4.7032	4.3717	4.2020	2.5369	2.6534	2.8236
H2	1.0932		1.7727	1.7768	2.5223	3.3678	2.7337	3.0587	3.7605	2.1791	2.5067	4.7597	5.6308	5.0816	4.9109	3.4926	3.6830	3.8079
H3	1.0985	1.7727		1.7718	3.3487	4.0533	2.8207	2.6074	3.8119	2.1821	3.0730	4.2752	4.9182	4.6338	4.7827	2.7869	2.9547	2.6288
H4	1.0964	1.7768	1.7718		3.8568	4.7713	3.4800	3.7833	4.3271	2.1826	2.4870	4.1746	4.8103	4.8410	4.3207	2.7942	2.4577	3.2162
O5	2.8893	2.5223	3.3487	3.8568		0.9686	1.4262	2.0935	2.0831	2.4001	2.5838	4.4165	5.4677	4.1947	4.5492	3.7772	4.5456	4.0889
H6	3.7574	3.3678	4.0533	4.7713	0.9686		1.9544	2.3284	2.3249	3.2419	3.4759	4.9847	6.0165	4.5687	5.1764	4.4832	5.3472	4.6649
C7	2.5217	2.7337	2.8207	3.4800	1.4262	1.9544		1.1044	1.1006	1.5305	2.1263	3.1675	4.1638	2.9310	3.5354	2.5438	3.4701	2.7593
H8	2.7599	3.0587	2.6074	3.7833	2.0935	2.3284	1.1044		1.7775	2.1620	3.0463	3.5882	4.4226	3.2798	4.2142	2.8093	3.7472	2.5719
H9	3.4811	3.7605	3.8119	4.3271	2.0831	2.3249	1.1006	1.7775		2.1733	2.4874	2.7934	3.7950	2.2484	3.1129	2.7497	3.7806	3.0371
C10	1.5354	2.1791	2.1821	2.1826	2.4001	3.2419	1.5305	2.1620	2.1733		1.1004	2.6010	3.5384	2.9308	2.8464	1.5421	2.1504	2.1680
H11	2.1507	2.5067	3.0730	2.4870	2.5838	3.4759	2.1263	3.0463	2.4874	1.1004		2.7680	3.7618	3.1744	2.5668	2.1568	2.5328	3.0637
C12	3.9311	4.7597	4.2752	4.1746	4.4165	4.9847	3.1675	3.5882	2.7934	2.6010	2.7680		1.0961	1.0957	1.0970	1.5343	2.1531	2.1677
H13	4.7032	5.6308	4.9182	4.8103	5.4677	6.0165	4.1638	4.4226	3.7950	3.5384	3.7618	1.0961		1.7646	1.7697	2.1793	2.4607	2.5196
H14	4.3717	5.0816	4.6338	4.8410	4.1947	4.5687	2.9310	3.2798	2.2484	2.9308	3.1744	1.0957	1.7646		1.7689	2.1989	3.0834	2.5315
H15	4.2020	4.9109	4.7827	4.3207	4.5492	5.1764	3.5354	4.2142	3.1129	2.8464	2.5668	1.0970	1.7697	1.7689		2.1833	2.5370	3.0863
C16	2.5369	3.4926	2.7869	2.7942	3.7772	4.4832	2.5438	2.8093	2.7497	1.5421	2.1568	1.5343	2.1793	2.1989	2.1833		1.0983	1.1004
H17	2.6534	3.6830	2.9547	2.4577	4.5456	5.3472	3.4701	3.7472	3.7806	2.1504	2.5328	2.1531	2.4607	3.0834	2.5370	1.0983		1.7526
H18	2.8236	3.8079	2.6288	3.2162	4.0889	4.6649	2.7593	2.5719	3.0371	2.1680	3.0637	2.1677	2.5196	2.5315	3.0863	1.1004	1.7526

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	110.667	C1	C10	H11	108.227
C1	C10	C16	111.044	H2	C1	H3	107.967
H2	C1	H4	108.482	H2	C1	C10	110.873
H3	C1	H4	107.655	H3	C1	C10	110.787
H4	C1	C10	110.954	O5	C7	H8	110.999
O5	C7	H9	110.393	O5	C7	C10	108.480
H6	O5	C7	107.854	C7	C10	H11	106.694
C7	C10	C16	111.768	H8	C7	H9	107.443
H8	C7	C10	109.208	H9	C7	C10	110.314
C10	C16	C12	115.446	C10	C16	H17	107.879
C10	C16	H18	109.114	H11	C10	C16	108.250
C12	C16	H17	108.614	C12	C16	H18	109.621
H13	C12	H14	107.241	H13	C12	H15	107.600
H13	C12	C16	110.792	H14	C12	H15	107.550
H14	C12	C16	112.388	H15	C12	C16	111.050
H17	C16	H18	105.712

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.449
2	H	0.169
3	H	0.131
4	H	0.136
5	O	-0.623
6	H	0.391
7	C	-0.028
8	H	0.110
9	H	0.119
10	C	-0.077
11	H	0.131
12	C	-0.449
13	H	0.143
14	H	0.143
15	H	0.145
16	C	-0.254
17	H	0.134
18	H	0.127

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

	x	y	z	Total
	0.395	-1.000	1.000	1.468
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.691	3.182	-2.508
y	3.182	-37.230	-1.581
z	-2.508	-1.581	-39.815

Traceless
	x	y	z
x	-1.169	3.182	-2.508
y	3.182	2.523	-1.581
z	-2.508	-1.581	-1.354

Polar
3z²-r²	-2.708
x²-y²	-2.461
xy	3.182
xz	-2.508
yz	-1.581

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

	x	y	z
x	9.421	0.029	-0.031
y	0.029	8.583	-0.126
z	-0.031	-0.126	7.612

<r²> (average value of r²) Å²

<r²>	216.983
(<r²>)^1/2	14.730

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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