CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-271.488396
Energy at 298.15K	-271.501904
Nuclear repulsion energy	256.766112

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3480	3358	0.59
2	A	3153	3042	10.00
3	A	3120	3010	51.96
4	A	3110	3001	41.79
5	A	3104	2996	30.71
6	A	3072	2964	18.34
7	A	3057	2949	49.78
8	A	3051	2944	16.50
9	A	3042	2936	14.11
10	A	3033	2927	9.50
11	A	3021	2915	50.39
12	A	2979	2875	42.51
13	A	1583	1527	3.89
14	A	1578	1523	6.81
15	A	1575	1520	7.40
16	A	1568	1513	6.91
17	A	1558	1503	9.87
18	A	1548	1494	2.29
19	A	1472	1420	2.71
20	A	1461	1410	10.08
21	A	1440	1389	8.91
22	A	1418	1368	1.65
23	A	1387	1338	1.03
24	A	1370	1322	0.97
25	A	1337	1291	6.16
26	A	1283	1238	0.30
27	A	1269	1225	30.03
28	A	1206	1164	1.02
29	A	1177	1136	6.53
30	A	1135	1096	7.13
31	A	1052	1015	1.42
32	A	1033	997	6.11
33	A	1011	975	82.68
34	A	1009	974	1.20
35	A	957	923	1.75
36	A	913	881	1.96
37	A	838	809	4.38
38	A	779	752	8.67
39	A	499	482	5.84
40	A	444	429	2.24
41	A	397	383	2.50
42	A	294	284	7.20
43	A	271	261	33.89
44	A	263	253	70.95
45	A	237	229	19.36
46	A	232	224	1.69
47	A	127	123	4.44
48	A	92	89	3.78

Unscaled Zero Point Vibrational Energy (zpe) 36516.5 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 35234.8 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 B3LYP/3-21G

A	B	C
0.16817	0.07384	0.05600

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.819	1.657	-0.010
H2	-1.858	1.513	-0.315
H3	-0.796	1.897	1.061
H4	-0.386	2.498	-0.562
O5	-2.112	-0.841	-0.242
H6	-2.643	-1.550	0.209
C7	-0.780	-0.823	0.363
H8	-0.823	-0.662	1.453
H9	-0.242	-1.763	0.175
C10	-0.033	0.356	-0.276
H11	-0.007	0.174	-1.359
C12	2.335	-0.705	-0.180
H13	3.359	-0.541	0.173
H14	1.990	-1.662	0.224
H15	2.359	-0.784	-1.273
C16	1.416	0.460	0.254
H17	1.845	1.403	-0.109
H18	1.388	0.525	1.351

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0920	1.0980	1.0956	2.8224	3.6964	2.5081	2.7421	3.4736	1.5433	2.1631	3.9442	4.7249	4.3555	4.2016	2.5495	2.6789	2.8294
H2	1.0920		1.7803	1.7886	2.3686	3.2055	2.6605	2.9879	3.6855	2.1610	2.5114	4.7450	5.6280	5.0183	4.8960	3.4858	3.7108	3.7798
H3	1.0980	1.7803		1.7793	3.3056	4.0030	2.8082	2.5892	3.8068	2.1787	3.0739	4.2562	4.8991	4.5978	4.7531	2.7591	2.9315	2.5957
H4	1.0956	1.7886	1.7793		3.7726	4.6991	3.4698	3.7735	4.3269	2.1894	2.4855	4.2196	4.8784	4.8554	4.3367	2.8403	2.5267	3.2709
O5	2.8224	2.3686	3.3056	3.7726		0.9943	1.4638	2.1370	2.1263	2.3997	2.5905	4.4497	5.4955	4.2100	4.5887	3.7928	4.5513	4.0809
H6	3.6964	3.2055	4.0030	4.6991	0.9943		2.0067	2.3770	2.4107	3.2689	3.5190	5.0645	6.0870	4.6352	5.2730	4.5299	5.3824	4.6756
C7	2.5081	2.6605	2.8082	3.4698	1.4638	2.0067		1.1025	1.0994	1.5351	2.1346	3.1637	4.1528	2.8979	3.5394	2.5449	3.4735	2.7367
H8	2.7421	2.9879	2.5892	3.7735	2.1370	2.3770	1.1025		1.7844	2.1570	3.0451	3.5556	4.3756	3.2293	4.1918	2.7766	3.7180	2.5116
H9	3.4736	3.6855	3.8068	4.3269	2.1263	2.4107	1.0994	1.7844		2.1771	2.4822	2.8086	3.8034	2.2355	3.1338	2.7744	3.8028	3.0457
C10	1.5433	2.1610	2.1787	2.1894	2.3997	3.2689	1.5351	2.1570	2.1771		1.0980	2.5964	3.5374	2.9017	2.8307	1.5463	2.1566	2.1668
H11	2.1631	2.5114	3.0739	2.4855	2.5905	3.5190	2.1346	3.0451	2.4822	1.0980		2.7652	3.7668	3.1414	2.5536	2.1696	2.5500	3.0678
C12	3.9442	4.7450	4.2562	4.2196	4.4497	5.0645	3.1637	3.5556	2.8086	2.5964	2.7652		1.0958	1.0951	1.0963	1.5455	2.1644	2.1801
H13	4.7249	5.6280	4.8991	4.8784	5.4955	6.0870	4.1528	4.3756	3.8034	3.5374	3.7668	1.0958		1.7705	1.7754	2.1872	2.4793	2.5317
H14	4.3555	5.0183	4.5978	4.8554	4.2100	4.6352	2.8979	3.2293	2.2355	2.9017	3.1414	1.0951	1.7705		1.7745	2.1988	3.0864	2.5336
H15	4.2016	4.8960	4.7531	4.3367	4.5887	5.2730	3.5394	4.1918	3.1338	2.8307	2.5536	1.0963	1.7754	1.7745		2.1834	2.5295	3.0889
C16	2.5495	3.4858	2.7591	2.8403	3.7928	4.5299	2.5449	2.7766	2.7744	1.5463	2.1696	1.5455	2.1872	2.1988	2.1834		1.0978	1.0992
H17	2.6789	3.7108	2.9315	2.5267	4.5513	5.3824	3.4735	3.7180	3.8028	2.1566	2.5500	2.1644	2.4793	3.0864	2.5295	1.0978		1.7637
H18	2.8294	3.7798	2.5957	3.2709	4.0809	4.6756	2.7367	2.5116	3.0457	2.1668	3.0678	2.1801	2.5317	2.5336	3.0889	1.0992	1.7637

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	109.123	C1	C10	H11	108.784
C1	C10	C16	111.219	H2	C1	H3	108.759
H2	C1	H4	109.690	H2	C1	C10	108.963
H3	C1	H4	108.409	H3	C1	C10	110.001
H4	C1	C10	110.986	O5	C7	H8	111.988
O5	C7	H9	111.316	O5	C7	C10	106.268
H6	O5	C7	107.919	C7	C10	H11	107.151
C7	C10	C16	111.357	H8	C7	H9	108.267
H8	C7	C10	108.609	H9	C7	C10	110.362
C10	C16	C12	114.235	C10	C16	H17	108.102
C10	C16	H18	108.802	H11	C10	C16	109.091
C12	C16	H17	108.751	C12	C16	H18	109.889
H13	C12	H14	107.826	H13	C12	H15	108.169
H13	C12	C16	110.650	H14	C12	H15	108.142
H14	C12	C16	111.615	H15	C12	C16	110.318
H17	C16	H18	106.787

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.533	-0.476
2	H	0.214	0.146
3	H	0.172	0.109
4	H	0.177	0.107
5	O	-0.549	-0.615
6	H	0.334	0.404
7	C	-0.111	0.089
8	H	0.162	0.033
9	H	0.174	0.028
10	C	-0.249	0.204
11	H	0.199	0.039
12	C	-0.558	-0.307
13	H	0.187	0.098
14	H	0.184	0.076
15	H	0.189	0.081
16	C	-0.363	-0.136
17	H	0.192	0.068
18	H	0.179	0.051

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

	x	y	z	Total
	0.344	-1.128	1.136	1.637
CHELPG
AIM
ESP	0.344	-1.131	1.140	1.642

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.355	3.252	-2.804
y	3.252	-37.320	-1.631
z	-2.804	-1.631	-39.855

Traceless
	x	y	z
x	-0.768	3.252	-2.804
y	3.252	2.285	-1.631
z	-2.804	-1.631	-1.517

Polar
3z²-r²	-3.035
x²-y²	-2.035
xy	3.252
xz	-2.804
yz	-1.631

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

	x	y	z
x	9.020	0.130	-0.054
y	0.130	8.069	-0.179
z	-0.054	-0.179	7.119

<r²> (average value of r²) Å²

<r²>	217.114
(<r²>)^1/2	14.735

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

using model chemistry: B3LYP/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: B3LYP/3-21G

States and conformations

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