CCCBDB calculation results Page

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

Energy calculated at BLYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.860395
Energy at 298.15K	-272.873489
Nuclear repulsion energy	254.935655

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3682	3675	18.83
2	A	3046	3040	20.07
3	A	3024	3018	53.99
4	A	3016	3011	46.28
5	A	3009	3003	39.71
6	A	2974	2968	19.28
7	A	2959	2953	107.34
8	A	2953	2948	8.27
9	A	2950	2944	31.45
10	A	2939	2934	23.43
11	A	2930	2925	4.54
12	A	2895	2890	46.35
13	A	1454	1451	2.23
14	A	1448	1445	5.78
15	A	1444	1442	8.79
16	A	1439	1436	3.29
17	A	1435	1432	4.57
18	A	1424	1422	1.67
19	A	1384	1382	3.79
20	A	1355	1352	3.34
21	A	1348	1346	3.16
22	A	1332	1329	1.49
23	A	1303	1301	2.97
24	A	1279	1277	2.00
25	A	1252	1250	11.52
26	A	1218	1216	4.94
27	A	1204	1202	16.71
28	A	1137	1135	0.85
29	A	1124	1122	2.04
30	A	1079	1077	5.35
31	A	1002	1000	2.42
32	A	999	998	18.24
33	A	968	966	87.01
34	A	942	940	1.28
35	A	892	890	0.85
36	A	876	875	0.63
37	A	795	793	3.89
38	A	736	734	4.11
39	A	476	475	6.65
40	A	433	432	1.84
41	A	377	377	1.22
42	A	268	267	3.74
43	A	261	260	39.04
44	A	237	236	49.82
45	A	220	220	3.07
46	A	207	206	1.59
47	A	106	105	4.24
48	A	68	68	5.08

Unscaled Zero Point Vibrational Energy (zpe) 34947.7 cm^-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 34881.3 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/aug-cc-pVDZ

A	B	C
0.15967	0.07371	0.05505

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

Geometric Data calculated at BLYP/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.762	1.723	-0.022
H2	-1.807	1.684	-0.372
H3	-0.769	1.978	1.057
H4	-0.245	2.540	-0.559
O5	-2.128	-0.876	-0.251
H6	-2.606	-1.629	0.139
C7	-0.822	-0.789	0.384
H8	-0.937	-0.605	1.475
H9	-0.278	-1.745	0.247
C10	-0.044	0.374	-0.258
H11	-0.022	0.180	-1.350
C12	2.322	-0.752	-0.185
H13	3.368	-0.584	0.132
H14	1.998	-1.714	0.252
H15	2.320	-0.864	-1.286
C16	1.423	0.427	0.252
H17	1.873	1.369	-0.116
H18	1.421	0.504	1.359

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1029	1.1080	1.1059	2.9454	3.8298	2.5454	2.7728	3.5120	1.5463	2.1665	3.9573	4.7324	4.4163	4.2176	2.5552	2.6600	2.8553
H2	1.1029		1.7899	1.7906	2.5831	3.4467	2.7674	3.0667	3.8052	2.1995	2.5311	4.7974	5.6720	5.1394	4.9355	3.5218	3.7021	3.8474
H3	1.1080	1.7899		1.7885	3.4213	4.1513	2.8486	2.6222	3.8420	2.1973	3.0961	4.3072	4.9529	4.6838	4.8074	2.8039	2.9542	2.6568
H4	1.1059	1.7906	1.7885		3.9130	4.8423	3.5080	3.8086	4.3607	2.1963	2.4996	4.1915	4.8259	4.8773	4.3243	2.8122	2.4606	3.2553
O5	2.9454	2.5831	3.4213	3.9130		0.9739	1.4552	2.1144	2.1037	2.4307	2.6000	4.4523	5.5170	4.2405	4.5669	3.8161	4.5901	4.1340
H6	3.8298	3.4467	4.1513	4.8423	0.9739		1.9877	2.3705	2.3336	3.2771	3.4889	5.0165	6.0650	4.6068	5.1852	4.5253	5.3965	4.7176
C7	2.5454	2.7674	2.8486	3.5080	1.4552	1.9877		1.1125	1.1082	1.5397	2.1416	3.1951	4.2021	2.9707	3.5589	2.5566	3.4887	2.7660
H8	2.7728	3.0667	2.6222	3.8086	2.1144	2.3705	1.1125		1.8009	2.1817	3.0717	3.6610	4.5098	3.3682	4.2783	2.8519	3.7852	2.6084
H9	3.5120	3.8052	3.8420	4.3607	2.1037	2.3336	1.1082	1.8009		2.1912	2.5145	2.8169	3.8282	2.2766	3.1430	2.7590	3.8025	3.0301
C10	1.5463	2.1995	2.1973	2.1963	2.4307	3.2771	1.5397	2.1817	2.1912		1.1096	2.6209	3.5646	2.9645	2.8595	1.5538	2.1642	2.1850
H11	2.1665	2.5311	3.0961	2.4996	2.6000	3.4889	2.1416	3.0717	2.5145	1.1096		2.7781	3.7774	3.1990	2.5645	2.1715	2.5548	3.0860
C12	3.9573	4.7974	4.3072	4.1915	4.4523	5.0165	3.1951	3.6610	2.8169	2.6209	2.7781		1.1058	1.1053	1.1069	1.5453	2.1691	2.1852
H13	4.7324	5.6720	4.9529	4.8259	5.5170	6.0650	4.2021	4.5098	3.8282	3.5646	3.7774	1.1058		1.7797	1.7861	2.1945	2.4716	2.5454
H14	4.4163	5.1394	4.6838	4.8773	4.2405	4.6068	2.9707	3.3682	2.2766	2.9645	3.1990	1.1053	1.7797		1.7869	2.2164	3.1075	2.5453
H15	4.2176	4.9355	4.8074	4.3243	4.5669	5.1852	3.5589	4.2783	3.1430	2.8595	2.5645	1.1069	1.7861	1.7869		2.1992	2.5605	3.1111
C16	2.5552	3.5218	2.8039	2.8122	3.8161	4.5253	2.5566	2.8519	2.7590	1.5538	2.1715	1.5453	2.1945	2.2164	2.1992		1.1073	1.1096
H17	2.6600	3.7021	2.9542	2.4606	4.5901	5.3965	3.4887	3.7852	3.8025	2.1642	2.5548	2.1691	2.4716	3.1075	2.5605	1.1073		1.7688
H18	2.8553	3.8474	2.6568	3.2553	4.1340	4.7176	2.7660	2.6084	3.0301	2.1850	3.0860	2.1852	2.5454	2.5453	3.1111	1.1096	1.7688

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	111.140	C1	C10	H11	108.195
C1	C10	C16	111.021	H2	C1	H3	108.104
H2	C1	H4	108.319	H2	C1	C10	111.148
H3	C1	H4	107.773	H3	C1	C10	110.666
H4	C1	C10	110.712	O5	C7	H8	110.151
O5	C7	H9	109.563	O5	C7	C10	108.476
H6	O5	C7	108.192	C7	C10	H11	106.745
C7	C10	C16	111.466	H8	C7	H9	108.378
H8	C7	C10	109.641	H9	C7	C10	110.629
C10	C16	C12	115.491	C10	C16	H17	107.650
C10	C16	H18	109.103	H11	C10	C16	108.075
C12	C16	H17	108.593	C12	C16	H18	109.697
H13	C12	H14	107.202	H13	C12	H15	107.650
H13	C12	C16	110.645	H14	C12	H15	107.753
H14	C12	C16	112.424	H15	C12	C16	110.958
H17	C16	H18	105.856

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.223
2	H	-0.341
3	H	-0.262
4	H	-0.372
5	O	-0.430
6	H	0.064
7	C	1.561
8	H	-0.477
9	H	-0.600
10	C	0.093
11	H	-0.743
12	C	1.020
13	H	-0.357
14	H	-0.355
15	H	-0.332
16	C	1.449
17	H	-0.618
18	H	-0.521

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

	x	y	z	Total
	0.628	-0.856	0.954	1.428
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.109	2.924	-2.444
y	2.924	-39.129	-1.630
z	-2.444	-1.630	-41.431

Traceless
	x	y	z
x	-1.829	2.924	-2.444
y	2.924	2.641	-1.630
z	-2.444	-1.630	-0.811

Polar
3z²-r²	-1.623
x²-y²	-2.980
xy	2.924
xz	-2.444
yz	-1.630

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

	x	y	z
x	12.218	-0.178	0.013
y	-0.178	11.219	0.013
z	0.013	0.013	9.812

<r²> (average value of r²) Å²

<r²>	221.815
(<r²>)^1/2	14.893

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

using model chemistry: BLYP/aug-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/aug-cc-pVDZ

States and conformations

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