CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-272.825255
Energy at 298.15K	-272.838437
Nuclear repulsion energy	255.134311

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3634	11.34
2	A	3045	3050	19.48
3	A	3020	3024	51.71
4	A	3012	3016	46.32
5	A	3006	3011	34.97
6	A	2960	2965	23.23
7	A	2950	2955	35.62
8	A	2944	2949	51.15
9	A	2928	2933	52.07
10	A	2918	2923	4.01
11	A	2899	2904	55.14
12	A	2854	2858	56.86
13	A	1450	1452	1.47
14	A	1443	1446	5.77
15	A	1440	1442	3.68
16	A	1433	1435	3.97
17	A	1426	1428	4.24
18	A	1417	1419	1.93
19	A	1399	1401	3.70
20	A	1361	1363	0.77
21	A	1347	1349	2.85
22	A	1337	1339	2.18
23	A	1312	1314	3.67
24	A	1284	1286	4.19
25	A	1257	1259	11.55
26	A	1220	1222	10.18
27	A	1205	1207	16.92
28	A	1141	1143	1.08
29	A	1124	1126	3.37
30	A	1087	1088	4.45
31	A	1015	1017	39.88
32	A	1006	1008	17.14
33	A	986	987	39.72
34	A	947	949	3.60
35	A	898	899	1.00
36	A	883	884	1.47
37	A	801	802	3.74
38	A	744	746	4.84
39	A	476	477	6.08
40	A	434	435	1.43
41	A	377	378	1.57
42	A	272	272	4.23
43	A	263	264	15.86
44	A	246	247	61.17
45	A	227	228	3.55
46	A	218	218	9.12
47	A	115	115	3.28
48	A	80	80	3.05

Unscaled Zero Point Vibrational Energy (zpe) 34915.7 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 34971.6 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 BLYP/cc-pVDZ

A	B	C
0.16165	0.07351	0.05520

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	1.705	-0.020
H2	-1.836	1.629	-0.341
H3	-0.768	1.978	1.058
H4	-0.299	2.533	-0.581
O5	-2.116	-0.871	-0.258
H6	-2.620	-1.581	0.188
C7	-0.824	-0.800	0.379
H8	-0.923	-0.622	1.480
H9	-0.268	-1.758	0.246
C10	-0.043	0.367	-0.257
H11	-0.022	0.171	-1.353
C12	2.333	-0.733	-0.185
H13	3.375	-0.573	0.161
H14	2.000	-1.708	0.224
H15	2.360	-0.828	-1.291
C16	1.422	0.433	0.253
H17	1.865	1.386	-0.109
H18	1.417	0.509	1.365

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1063	1.1120	1.1093	2.9123	3.7724	2.5373	2.7721	3.5104	1.5455	2.1689	3.9572	4.7418	4.4084	4.2290	2.5566	2.6645	2.8589
H2	1.1063		1.7935	1.7990	2.5175	3.3469	2.7280	3.0354	3.7778	2.1940	2.5382	4.7941	5.6794	5.1154	4.9539	3.5202	3.7153	3.8396
H3	1.1120	1.7935		1.7927	3.4157	4.1053	2.8602	2.6379	3.8551	2.2015	3.1037	4.3019	4.9472	4.6840	4.8133	2.7973	2.9392	2.6503
H4	1.1093	1.7990	1.7927		3.8723	4.7858	3.5080	3.8193	4.3694	2.2048	2.4999	4.2127	4.8676	4.8904	4.3432	2.8395	2.4933	3.2902
O5	2.9123	2.5175	3.4157	3.8723		0.9780	1.4423	2.1233	2.1111	2.4149	2.5835	4.4527	5.5159	4.2281	4.5939	3.8054	4.5791	4.1261
H6	3.7724	3.3469	4.1053	4.7858	0.9780		1.9672	2.3389	2.3591	3.2608	3.4924	5.0392	6.0794	4.6214	5.2488	4.5161	5.3856	4.6958
C7	2.5373	2.7280	2.8602	3.5080	1.4423	1.9672		1.1196	1.1154	1.5416	2.1421	3.2085	4.2116	2.9706	3.5955	2.5655	3.5000	2.7767
H8	2.7721	3.0354	2.6379	3.8193	2.1233	2.3389	1.1196		1.8006	2.1830	3.0768	3.6586	4.4960	3.3612	4.3004	2.8482	3.7847	2.6010
H9	3.5104	3.7778	3.8551	4.3694	2.1111	2.3591	1.1154	1.8006		2.1947	2.5175	2.8291	3.8322	2.2684	3.1829	2.7668	3.8156	3.0381
C10	1.5455	2.1940	2.2015	2.2048	2.4149	3.2608	1.5416	2.1830	2.1947		1.1143	2.6195	3.5698	2.9513	2.8759	1.5522	2.1680	2.1865
H11	2.1689	2.5382	3.1037	2.4999	2.5835	3.4924	2.1421	3.0768	2.5175	1.1143		2.7800	3.7929	3.1790	2.5830	2.1753	2.5658	3.0938
C12	3.9572	4.7941	4.3019	4.2127	4.4527	5.0392	3.2085	3.6586	2.8291	2.6195	2.7800		1.1094	1.1092	1.1107	1.5436	2.1717	2.1870
H13	4.7418	5.6794	4.9472	4.8676	5.5159	6.0794	4.2116	4.4960	3.8322	3.5698	3.7929	1.1094		1.7848	1.7903	2.1996	2.4889	2.5407
H14	4.4084	5.1154	4.6840	4.8904	4.2281	4.6214	2.9706	3.3612	2.2684	2.9513	3.1790	1.1092	1.7848		1.7889	2.2184	3.1154	2.5607
H15	4.2290	4.9539	4.8133	4.3432	4.5939	5.2488	3.5955	4.3004	3.1829	2.8759	2.5830	1.1107	1.7903	1.7889		2.2035	2.5586	3.1193
C16	2.5566	3.5202	2.7973	2.8395	3.8054	4.5161	2.5655	2.8482	2.7668	1.5522	2.1753	1.5436	2.1996	2.2184	2.2035		1.1116	1.1142
H17	2.6645	3.7153	2.9392	2.4933	4.5791	5.3856	3.5000	3.7847	3.8156	2.1680	2.5658	2.1717	2.4889	3.1154	2.5586	1.1116		1.7725
H18	2.8589	3.8396	2.6503	3.2902	4.1261	4.6958	2.7767	2.6010	3.0381	2.1865	3.0938	2.1870	2.5407	2.5607	3.1193	1.1142	1.7725

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	110.553	C1	C10	H11	108.162
C1	C10	C16	111.243	H2	C1	H3	107.902
H2	C1	H4	108.578	H2	C1	C10	110.564
H3	C1	H4	107.622	H3	C1	C10	110.817
H4	C1	C10	111.235	O5	C7	H8	111.323
O5	C7	H9	110.602	O5	C7	C10	108.013
H6	O5	C7	107.173	C7	C10	H11	106.408
C7	C10	C16	112.041	H8	C7	H9	107.343
H8	C7	C10	109.207	H9	C7	C10	110.356
C10	C16	C12	115.590	C10	C16	H17	107.804
C10	C16	H18	109.067	H11	C10	C16	108.212
C12	C16	H17	108.651	C12	C16	H18	109.685
H13	C12	H14	107.117	H13	C12	H15	107.497
H13	C12	C16	110.955	H14	C12	H15	107.387
H14	C12	C16	112.457	H15	C12	C16	111.182
H17	C16	H18	105.559

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.058
2	H	0.007
3	H	-0.007
4	H	-0.006
5	O	-0.236
6	H	0.128
7	C	0.165
8	H	-0.021
9	H	-0.017
10	C	-0.070
11	H	-0.028
12	C	0.021
13	H	-0.001
14	H	0.007
15	H	0.006
16	C	0.023
17	H	-0.015
18	H	-0.016

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

	x	y	z	Total
	0.233	-0.926	0.927	1.331
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.857	3.045	-2.378
y	3.045	-38.281	-1.494
z	-2.378	-1.494	-40.491

Traceless
	x	y	z
x	-0.471	3.045	-2.378
y	3.045	1.893	-1.494
z	-2.378	-1.494	-1.422

Polar
3z²-r²	-2.844
x²-y²	-1.576
xy	3.045
xz	-2.378
yz	-1.494

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

	x	y	z
x	10.548	-0.077	-0.057
y	-0.077	9.605	-0.146
z	-0.057	-0.146	8.395

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: BLYP/cc-pVDZ

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: BLYP/cc-pVDZ

States and conformations

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