CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-272.902259
Energy at 298.15K	-272.915670
Nuclear repulsion energy	256.279835

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3647	3508	1.83
2	A	3151	3031	16.84
3	A	3119	3000	62.35
4	A	3113	2994	49.38
5	A	3103	2985	43.35
6	A	3061	2944	32.76
7	A	3049	2933	107.95
8	A	3041	2925	6.58
9	A	3036	2920	31.67
10	A	3026	2911	16.00
11	A	3015	2900	13.22
12	A	2988	2875	41.34
13	A	1560	1501	1.26
14	A	1555	1496	7.45
15	A	1553	1494	11.17
16	A	1547	1488	5.63
17	A	1541	1482	5.31
18	A	1532	1474	3.58
19	A	1467	1412	2.30
20	A	1460	1405	8.75
21	A	1444	1389	3.34
22	A	1419	1365	1.81
23	A	1387	1334	1.85
24	A	1365	1313	0.76
25	A	1327	1276	4.87
26	A	1279	1231	0.92
27	A	1260	1212	26.70
28	A	1209	1164	0.70
29	A	1182	1137	6.11
30	A	1137	1094	11.86
31	A	1058	1018	2.16
32	A	1053	1013	1.02
33	A	1013	974	67.45
34	A	1001	963	39.36
35	A	950	914	1.33
36	A	923	888	0.71
37	A	840	808	4.62
38	A	784	754	7.39
39	A	497	478	7.07
40	A	451	434	2.24
41	A	396	381	2.07
42	A	280	269	7.25
43	A	270	260	82.95
44	A	251	242	63.95
45	A	233	224	2.43
46	A	227	218	4.10
47	A	116	112	5.86
48	A	81	78	5.44

Unscaled Zero Point Vibrational Energy (zpe) 36496.8 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 35109.9 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 B3LYP/6-31G

A	B	C
0.16370	0.07410	0.05560

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.781	1.695	-0.014
H2	-1.818	1.622	-0.350
H3	-0.784	1.942	1.057
H4	-0.294	2.520	-0.547
O5	-2.120	-0.861	-0.243
H6	-2.647	-1.582	0.154
C7	-0.798	-0.802	0.373
H8	-0.882	-0.640	1.460
H9	-0.263	-1.747	0.208
C10	-0.041	0.367	-0.264
H11	-0.021	0.180	-1.348
C12	2.320	-0.735	-0.178
H13	3.354	-0.569	0.144
H14	1.992	-1.686	0.258
H15	2.325	-0.852	-1.269
C16	1.420	0.440	0.243
H17	1.860	1.374	-0.134
H18	1.416	0.531	1.341

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0929	1.0989	1.0965	2.8944	3.7748	2.5261	2.7626	3.4875	1.5400	2.1564	3.9425	4.7166	4.3803	4.2082	2.5463	2.6627	2.8308
H2	1.0929		1.7757	1.7797	2.5041	3.3484	2.7275	3.0451	3.7528	2.1775	2.5105	4.7653	5.6390	5.0821	4.9125	3.4980	3.6925	3.8089
H3	1.0989	1.7757		1.7740	3.3661	4.0874	2.8273	2.6145	3.8207	2.1850	3.0770	4.2802	4.9251	4.6367	4.7833	2.7880	2.9543	2.6282
H4	1.0965	1.7797	1.7740		3.8546	4.7808	3.4831	3.7890	4.3332	2.1854	2.4876	4.1903	4.8294	4.8534	4.3301	2.8080	2.4738	3.2312
O5	2.8944	2.5041	3.3661	3.8546		0.9773	1.4595	2.1172	2.1063	2.4154	2.5907	4.4422	5.4960	4.2235	4.5620	3.8033	4.5661	4.1164
H6	3.7748	3.3484	4.0874	4.7808	0.9773		2.0190	2.3900	2.3903	3.2818	3.5011	5.0497	6.0866	4.6413	5.2229	4.5437	5.3980	4.7307
C7	2.5261	2.7275	2.8273	3.4831	1.4595	2.0190		1.1024	1.0987	1.5317	2.1284	3.1670	4.1654	2.9289	3.5288	2.5459	3.4723	2.7590
H8	2.7626	3.0451	2.6145	3.7890	2.1172	2.3900	1.1024		1.7822	2.1665	3.0496	3.5976	4.4364	3.2859	4.2162	2.8192	3.7569	2.5810
H9	3.4875	3.7528	3.8207	4.3332	2.1063	2.3903	1.0987	1.7822		2.1781	2.4893	2.8011	3.8053	2.2564	3.1115	2.7607	3.7906	3.0478
C10	1.5400	2.1775	2.1850	2.1854	2.4154	3.2818	1.5317	2.1665	2.1781		1.1007	2.6066	3.5452	2.9356	2.8451	1.5481	2.1546	2.1727
H11	2.1564	2.5105	3.0770	2.4876	2.5907	3.5011	2.1284	3.0496	2.4893	1.1007		2.7727	3.7661	3.1801	2.5648	2.1629	2.5374	3.0687
C12	3.9425	4.7653	4.2802	4.1903	4.4422	5.0497	3.1670	3.5976	2.8011	2.6066	2.7727		1.0963	1.0961	1.0973	1.5388	2.1593	2.1738
H13	4.7166	5.6390	4.9251	4.8294	5.4960	6.0866	4.1654	4.4364	3.8053	3.5452	3.7661	1.0963		1.7657	1.7713	2.1837	2.4671	2.5296
H14	4.3803	5.0821	4.6367	4.8534	4.2235	4.6413	2.9289	3.2859	2.2564	2.9356	3.1801	1.0961	1.7657		1.7707	2.2017	3.0879	2.5332
H15	4.2082	4.9125	4.7833	4.3301	4.5620	5.2229	3.5288	4.2162	3.1115	2.8451	2.5648	1.0973	1.7713	1.7707		2.1855	2.5424	3.0903
C16	2.5463	3.4980	2.7880	2.8080	3.8033	4.5437	2.5459	2.8192	2.7607	1.5481	2.1629	1.5388	2.1837	2.2017	2.1855		1.0989	1.1012
H17	2.6627	3.6925	2.9543	2.4738	4.5661	5.3980	3.4723	3.7569	3.7906	2.1546	2.5374	2.1593	2.4671	3.0879	2.5424	1.0989		1.7561
H18	2.8308	3.8089	2.6282	3.2312	4.1164	4.7307	2.7590	2.5810	3.0478	2.1727	3.0687	2.1738	2.5296	2.5332	3.0903	1.1012	1.7561

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	110.647	C1	C10	H11	108.349
C1	C10	C16	111.090	H2	C1	H3	108.222
H2	C1	H4	108.752	H2	C1	C10	110.440
H3	C1	H4	107.810	H3	C1	C10	110.673
H4	C1	C10	110.852	O5	C7	H8	110.690
O5	C7	H9	110.042	O5	C7	C10	107.684
H6	O5	C7	110.333	C7	C10	H11	106.763
C7	C10	C16	111.512	H8	C7	H9	108.123
H8	C7	C10	109.592	H9	C7	C10	110.718
C10	C16	C12	115.215	C10	C16	H17	107.768
C10	C16	H18	109.027	H11	C10	C16	108.303
C12	C16	H17	108.751	C12	C16	H18	109.743
H13	C12	H14	107.291	H13	C12	H15	107.703
H13	C12	C16	110.813	H14	C12	H15	107.670
H14	C12	C16	112.263	H15	C12	C16	110.899
H17	C16	H18	105.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.404
2	H	0.165
3	H	0.118
4	H	0.123
5	O	-0.617
6	H	0.355
7	C	-0.022
8	H	0.114
9	H	0.124
10	C	-0.083
11	H	0.133
12	C	-0.412
13	H	0.132
14	H	0.131
15	H	0.136
16	C	-0.240
17	H	0.129
18	H	0.119

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

	x	y	z	Total
	0.562	-1.140	1.223	1.764
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.006	3.334	-2.993
y	3.334	-37.091	-1.704
z	-2.993	-1.704	-40.135

Traceless
	x	y	z
x	-1.392	3.334	-2.993
y	3.334	2.979	-1.704
z	-2.993	-1.704	-1.586

Polar
3z²-r²	-3.173
x²-y²	-2.914
xy	3.334
xz	-2.993
yz	-1.704

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

	x	y	z
x	9.381	0.123	-0.003
y	0.123	8.438	-0.158
z	-0.003	-0.158	7.524

<r²> (average value of r²) Å²

<r²>	218.579
(<r²>)^1/2	14.784

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

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

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