CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-273.083895
Energy at 298.15K	-273.097219
HF Energy	-273.083895
Nuclear repulsion energy	257.710155

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3694	27.52
2	A	3119	3011	17.92
3	A	3097	2990	52.89
4	A	3089	2982	44.79
5	A	3081	2974	39.30
6	A	3045	2940	18.78
7	A	3032	2927	81.90
8	A	3027	2922	53.65
9	A	3022	2918	3.98
10	A	3012	2908	21.49
11	A	3003	2899	6.04
12	A	2968	2865	44.73
13	A	1524	1471	2.66
14	A	1515	1462	7.69
15	A	1511	1458	9.28
16	A	1505	1453	5.80
17	A	1500	1448	6.92
18	A	1490	1438	1.67
19	A	1454	1404	1.70
20	A	1421	1372	4.22
21	A	1411	1362	5.82
22	A	1395	1347	0.79
23	A	1369	1322	1.94
24	A	1336	1290	1.34
25	A	1306	1261	8.23
26	A	1274	1230	1.20
27	A	1248	1205	31.05
28	A	1185	1144	1.03
29	A	1175	1134	4.20
30	A	1122	1083	5.73
31	A	1051	1015	65.60
32	A	1036	1001	1.39
33	A	1022	987	42.64
34	A	982	948	4.29
35	A	934	902	1.10
36	A	909	878	0.95
37	A	826	798	3.88
38	A	767	740	5.44
39	A	494	477	7.50
40	A	446	430	1.64
41	A	389	376	1.62
42	A	276	266	3.91
43	A	265	256	24.69
44	A	240	231	80.95
45	A	228	220	8.62
46	A	221	213	3.50
47	A	114	110	4.71
48	A	71	68	4.54

Unscaled Zero Point Vibrational Energy (zpe) 36165.4 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 34914.0 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/TZVP

A	B	C
0.16369	0.07510	0.05615

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.789	1.665	0.018
H2	-1.810	1.627	-0.361
H3	-0.827	1.827	1.097
H4	-0.278	2.515	-0.440
O5	-2.136	-0.830	-0.206
H6	-2.605	-1.576	0.194
C7	-0.804	-0.818	0.314
H8	-0.822	-0.697	1.404
H9	-0.312	-1.761	0.073
C10	-0.039	0.360	-0.295
H11	-0.021	0.228	-1.380
C12	2.339	-0.732	-0.135
H13	3.355	-0.550	0.220
H14	1.992	-1.654	0.323
H15	2.381	-0.877	-1.216
C16	1.421	0.459	0.211
H17	1.859	1.354	-0.235
H18	1.409	0.602	1.295

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0892	1.0921	1.0919	2.8448	3.7194	2.5009	2.7396	3.4602	1.5379	2.1467	3.9449	4.7036	4.3411	4.2466	2.5257	2.6786	2.7558
H2	1.0892		1.7697	1.7720	2.4840	3.3469	2.7288	3.0813	3.7302	2.1786	2.4888	4.7786	5.6350	5.0681	4.9559	3.4831	3.6813	3.7621
H3	1.0921	1.7697		1.7710	3.2361	3.9438	2.7583	2.5428	3.7666	2.1705	3.0562	4.2538	4.8895	4.5453	4.7905	2.7767	3.0354	2.5572
H4	1.0919	1.7720	1.7710		3.8339	4.7489	3.4573	3.7436	4.3072	2.1734	2.4861	4.1824	4.7991	4.8079	4.3794	2.7459	2.4413	3.0847
O5	2.8448	2.4840	3.2361	3.8339		0.9675	1.4305	2.0824	2.0673	2.4131	2.6403	4.4772	5.5149	4.2424	4.6285	3.8069	4.5533	4.1076
H6	3.7194	3.3469	3.9438	4.7489	0.9675		1.9577	2.3263	2.3036	3.2512	3.5225	5.0262	6.0473	4.5987	5.2278	4.5110	5.3565	4.6970
C7	2.5009	2.7288	2.7583	3.4573	1.4305	1.9577		1.0967	1.0908	1.5305	2.1389	3.1760	4.1683	2.9177	3.5330	2.5673	3.4794	2.8060
H8	2.7396	3.0813	2.5428	3.7436	2.0824	2.3263	1.0967		1.7783	2.1488	3.0409	3.5162	4.3440	3.1623	4.1413	2.7913	3.7524	2.5841
H9	3.4602	3.7302	3.7666	4.3072	2.0673	2.3036	1.0908	1.7783		2.1700	2.4807	2.8513	3.8643	2.3194	3.1131	2.8198	3.8091	3.1681
C10	1.5379	2.1786	2.1705	2.1734	2.4131	3.2512	1.5305	2.1488	2.1700		1.0930	2.6221	3.5513	2.9259	2.8691	1.5487	2.1433	2.1639
H11	2.1467	2.4888	3.0562	2.4861	2.6403	3.5225	2.1389	3.0409	2.4807	1.0930		2.8364	3.8164	3.2395	2.6491	2.1602	2.4726	3.0560
C12	3.9449	4.7786	4.2538	4.1824	4.4772	5.0262	3.1760	3.5162	2.8513	2.6221	2.8364		1.0913	1.0861	1.0909	1.5437	2.1430	2.1658
H13	4.7036	5.6350	4.8895	4.7991	5.5149	6.0473	4.1683	4.3440	3.8643	3.5513	3.8164	1.0913		1.7572	1.7656	2.1812	2.4633	2.5038
H14	4.3411	5.0681	4.5453	4.8079	4.2424	4.5987	2.9177	3.1623	2.3194	2.9259	3.2395	1.0861	1.7572		1.7670	2.1915	3.0616	2.5244
H15	4.2466	4.9559	4.7905	4.3794	4.6285	5.2278	3.5330	4.1413	3.1131	2.8691	2.6491	1.0909	1.7656	1.7670		2.1776	2.4919	3.0714
C16	2.5257	3.4831	2.7767	2.7459	3.8069	4.5110	2.5673	2.7913	2.8198	1.5487	2.1602	1.5437	2.1812	2.1915	2.1776		1.0913	1.0928
H17	2.6786	3.6813	3.0354	2.4413	4.5533	5.3565	3.4794	3.7524	3.8091	2.1433	2.4726	2.1430	2.4633	3.0616	2.4919	1.0913		1.7627
H18	2.7558	3.7621	2.5572	3.0847	4.1076	4.6970	2.8060	2.5841	3.1681	2.1639	3.0560	2.1658	2.5038	2.5244	3.0714	1.0928	1.7627

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	109.182	C1	C10	H11	108.178
C1	C10	C16	109.824	H2	C1	H3	108.449
H2	C1	H4	108.671	H2	C1	C10	110.896
H3	C1	H4	108.365	H3	C1	C10	110.075
H4	C1	C10	110.318	O5	C7	H8	110.277
O5	C7	H9	109.417	O5	C7	C10	109.119
H6	O5	C7	107.888	C7	C10	H11	108.076
C7	C10	C16	112.968	H8	C7	H9	108.762
H8	C7	C10	108.620	H9	C7	C10	110.636
C10	C16	C12	115.972	C10	C16	H17	107.284
C10	C16	H18	108.784	H11	C10	C16	108.487
C12	C16	H17	107.592	C12	C16	H18	109.276
H13	C12	H14	107.610	H13	C12	H15	108.016
H13	C12	C16	110.569	H14	C12	H15	108.515
H14	C12	C16	111.700	H15	C12	C16	110.309
H17	C16	H18	107.620

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.366
2	H	0.148
3	H	0.097
4	H	0.115
5	O	-0.377
6	H	0.262
7	C	-0.150
8	H	0.094
9	H	0.109
10	C	-0.035
11	H	0.112
12	C	-0.366
13	H	0.124
14	H	0.108
15	H	0.112
16	C	-0.208
17	H	0.118
18	H	0.102

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

	x	y	z	Total
	0.542	-0.996	1.055	1.549
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.022	3.213	-2.671
y	3.213	-38.188	-1.692
z	-2.671	-1.692	-40.761

Traceless
	x	y	z
x	-1.547	3.213	-2.671
y	3.213	2.704	-1.692
z	-2.671	-1.692	-1.156

Polar
3z²-r²	-2.312
x²-y²	-2.834
xy	3.213
xz	-2.671
yz	-1.692

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

	x	y	z
x	10.647	-0.133	-0.020
y	-0.133	9.838	-0.064
z	-0.020	-0.064	8.743

<r²> (average value of r²) Å²

<r²>	217.297
(<r²>)^1/2	14.741

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

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

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