CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-271.287914
Energy at 298.15K	-271.301625
Nuclear repulsion energy	259.197260

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 HF/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4175	3801	63.26
2	A	3245	2954	29.68
3	A	3222	2933	82.28
4	A	3208	2921	77.89
5	A	3203	2916	58.23
6	A	3182	2897	69.22
7	A	3171	2887	25.08
8	A	3155	2873	12.58
9	A	3153	2870	86.74
10	A	3144	2862	11.13
11	A	3135	2854	7.84
12	A	3120	2841	34.38
13	A	1648	1500	3.02
14	A	1628	1482	6.50
15	A	1623	1478	8.28
16	A	1617	1472	3.66
17	A	1614	1469	3.51
18	A	1605	1461	1.58
19	A	1585	1443	3.98
20	A	1541	1403	1.39
21	A	1534	1397	4.50
22	A	1517	1381	0.72
23	A	1485	1352	4.93
24	A	1446	1316	1.76
25	A	1412	1286	9.40
26	A	1381	1257	4.34
27	A	1345	1225	50.83
28	A	1277	1163	0.32
29	A	1275	1161	7.95
30	A	1207	1099	3.70
31	A	1169	1064	110.14
32	A	1105	1006	0.74
33	A	1100	1001	7.93
34	A	1050	955	3.30
35	A	1001	911	1.00
36	A	968	881	0.45
37	A	880	801	3.43
38	A	815	742	4.12
39	A	527	479	8.06
40	A	474	432	1.42
41	A	413	376	1.28
42	A	298	271	4.20
43	A	282	257	24.33
44	A	254	232	89.18
45	A	240	218	4.42
46	A	232	211	1.43
47	A	121	110	4.62
48	A	69	63	4.35

Unscaled Zero Point Vibrational Energy (zpe) 38423.1 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 34980.4 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 HF/aug-cc-pVTZ

A	B	C
0.16473	0.07588	0.05663

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.753	1.700	-0.021
H2	-1.772	1.671	-0.380
H3	-0.776	1.940	1.038
H4	-0.237	2.505	-0.531
O5	-2.089	-0.866	-0.237
H6	-2.576	-1.581	0.129
C7	-0.822	-0.783	0.365
H8	-0.923	-0.613	1.436
H9	-0.289	-1.718	0.227
C10	-0.044	0.367	-0.261
H11	-0.018	0.186	-1.333
C12	2.297	-0.737	-0.180
H13	3.316	-0.572	0.151
H14	1.975	-1.687	0.230
H15	2.313	-0.832	-1.261
C16	1.400	0.420	0.254
H17	1.845	1.346	-0.095
H18	1.391	0.485	1.340

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0808	1.0864	1.0841	2.9006	3.7558	2.5134	2.7381	3.4574	1.5286	2.1339	3.9073	4.6634	4.3561	4.1653	2.5196	2.6227	2.8153
H2	1.0808		1.7538	1.7541	2.5605	3.3878	2.7349	3.0384	3.7482	2.1683	2.4885	4.7327	5.5860	5.0686	4.8719	3.4683	3.6427	3.7909
H3	1.0864	1.7538		1.7526	3.3500	4.0572	2.8051	2.5872	3.7775	2.1674	3.0451	4.2534	4.8824	4.6231	4.7445	2.7670	2.9158	2.6272
H4	1.0841	1.7541	1.7526		3.8577	4.7541	3.4579	3.7493	4.2905	2.1639	2.4641	4.1300	4.7494	4.8005	4.2631	2.7645	2.4219	3.1986
O5	2.9006	2.5605	3.3500	3.8577		0.9391	1.4054	2.0550	2.0445	2.3879	2.5684	4.3884	5.4269	4.1729	4.5202	3.7508	4.5154	4.0527
H6	3.7558	3.3878	4.0572	4.7541	0.9391		1.9415	2.3193	2.2930	3.2180	3.4353	4.9553	5.9778	4.5540	5.1382	4.4528	5.3066	4.6338
C7	2.5134	2.7349	2.8051	3.4579	1.4054	1.9415		1.0888	1.0843	1.5229	2.1136	3.1665	4.1486	2.9428	3.5321	2.5290	3.4431	2.7305
H8	2.7381	3.0384	2.5872	3.7493	2.0550	2.3193	1.0888		1.7557	2.1472	3.0199	3.6044	4.4290	3.3176	4.2179	2.8028	3.7197	2.5625
H9	3.4574	3.7482	3.7775	4.2905	2.0445	2.2930	1.0843	1.7557		2.1547	2.4756	2.7957	3.7835	2.2650	3.1261	2.7247	3.7475	2.9856
C10	1.5286	2.1683	2.1674	2.1639	2.3879	3.2180	1.5229	2.1472	2.1547		1.0871	2.5897	3.5131	2.9218	2.8275	1.5343	2.1341	2.1537
H11	2.1339	2.4885	3.0451	2.4641	2.5684	3.4353	2.1136	3.0199	2.4756	1.0871		2.7457	3.7270	3.1497	2.5448	2.1411	2.5198	3.0364
C12	3.9073	4.7327	4.2534	4.1300	4.3884	4.9553	3.1665	3.6044	2.7957	2.5897	2.7457		1.0840	1.0830	1.0848	1.5275	2.1337	2.1508
H13	4.6634	5.5860	4.8824	4.7494	5.4269	5.9778	4.1486	4.4290	3.7835	3.5131	3.7270	1.0840		1.7449	1.7508	2.1603	2.4301	2.4973
H14	4.3561	5.0686	4.6231	4.8005	4.1729	4.5540	2.9428	3.3176	2.2650	2.9218	3.1497	1.0830	1.7449		1.7511	2.1842	3.0530	2.5081
H15	4.1653	4.8719	4.7445	4.2631	4.5202	5.1382	3.5321	4.2179	3.1261	2.8275	2.5448	1.0848	1.7508	1.7511		2.1676	2.5148	3.0578
C16	2.5196	3.4683	2.7670	2.7645	3.7508	4.4528	2.5290	2.8028	2.7247	1.5343	2.1411	1.5275	2.1603	2.1842	2.1676		1.0850	1.0877
H17	2.6227	3.6427	2.9158	2.4219	4.5154	5.3066	3.4431	3.7197	3.7475	2.1341	2.5198	2.1337	2.4301	3.0530	2.5148	1.0850		1.7338
H18	2.8153	3.7909	2.6272	3.1986	4.0527	4.6338	2.7305	2.5625	2.9856	2.1537	3.0364	2.1508	2.4973	2.5081	3.0578	1.0877	1.7338

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	110.910	C1	C10	H11	108.143
C1	C10	C16	110.694	H2	C1	H3	108.041
H2	C1	H4	108.238	H2	C1	C10	111.231
H3	C1	H4	107.700	H3	C1	C10	110.821
H4	C1	C10	110.682	O5	C7	H8	110.306
O5	C7	H9	109.727	O5	C7	C10	109.200
H6	O5	C7	110.218	C7	C10	H11	106.966
C7	C10	C16	111.636	H8	C7	H9	107.782
H8	C7	C10	109.473	H9	C7	C10	110.341
C10	C16	C12	115.518	C10	C16	H17	107.903
C10	C16	H18	109.265	H11	C10	C16	108.323
C12	C16	H17	108.325	C12	C16	H18	109.503
H13	C12	H14	107.269	H13	C12	H15	107.658
H13	C12	C16	110.474	H14	C12	H15	107.756
H14	C12	C16	112.471	H15	C12	C16	111.007
H17	C16	H18	105.879

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.119
2	H	0.298
3	H	0.238
4	H	0.266
5	O	-0.602
6	H	0.098
7	C	-0.232
8	H	0.223
9	H	0.287
10	C	0.376
11	H	0.372
12	C	-0.996
13	H	0.260
14	H	0.304
15	H	0.244
16	C	-0.551
17	H	0.306
18	H	0.227

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

	x	y	z	Total
	0.558	-0.965	1.032	1.520
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.921	3.148	-2.583
y	3.148	-37.928	-1.626
z	-2.583	-1.626	-40.266

Traceless
	x	y	z
x	-1.825	3.148	-2.583
y	3.148	2.666	-1.626
z	-2.583	-1.626	-0.841

Polar
3z²-r²	-1.682
x²-y²	-2.993
xy	3.148
xz	-2.583
yz	-1.626

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

	x	y	z
x	10.344	-0.175	-0.002
y	-0.175	9.605	-0.006
z	-0.002	-0.006	8.502

<r²> (average value of r²) Å²

<r²>	215.417
(<r²>)^1/2	14.677

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

using model chemistry: HF/aug-cc-pVTZ

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: HF/aug-cc-pVTZ

States and conformations

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