CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-271.280374
Energy at 298.15K	-271.294078
Nuclear repulsion energy	259.216926

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/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4203	3819	64.34
2	A	3243	2947	29.63
3	A	3221	2926	81.54
4	A	3207	2914	76.26
5	A	3201	2909	58.00
6	A	3179	2888	69.61
7	A	3169	2879	26.99
8	A	3154	2865	12.04
9	A	3151	2863	83.74
10	A	3142	2855	12.10
11	A	3132	2846	7.37
12	A	3117	2832	34.57
13	A	1649	1498	3.03
14	A	1628	1479	6.50
15	A	1623	1475	8.63
16	A	1618	1470	3.76
17	A	1614	1467	3.64
18	A	1605	1459	1.65
19	A	1586	1441	3.80
20	A	1541	1400	1.49
21	A	1534	1394	4.48
22	A	1516	1377	0.74
23	A	1484	1348	5.16
24	A	1444	1312	1.77
25	A	1411	1282	9.61
26	A	1381	1255	5.48
27	A	1345	1222	51.37
28	A	1276	1159	0.37
29	A	1275	1158	8.03
30	A	1206	1096	3.05
31	A	1172	1065	109.33
32	A	1104	1003	0.36
33	A	1099	998	7.82
34	A	1048	952	3.50
35	A	1000	908	1.02
36	A	968	879	0.52
37	A	879	799	3.49
38	A	814	740	4.21
39	A	527	479	8.10
40	A	474	431	1.43
41	A	413	375	1.26
42	A	297	270	4.06
43	A	283	257	26.69
44	A	255	232	90.05
45	A	240	218	4.41
46	A	232	211	1.81
47	A	122	111	4.53
48	A	70	63	4.38

Unscaled Zero Point Vibrational Energy (zpe) 38423.2 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 34911.3 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 HF/6-311+G(3df,2p)

A	B	C
0.16469	0.07591	0.05665

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.755	1.699	-0.021
H2	-1.774	1.669	-0.379
H3	-0.776	1.940	1.038
H4	-0.240	2.505	-0.532
O5	-2.087	-0.867	-0.237
H6	-2.576	-1.578	0.130
C7	-0.822	-0.783	0.365
H8	-0.924	-0.611	1.436
H9	-0.289	-1.718	0.230
C10	-0.044	0.367	-0.262
H11	-0.018	0.185	-1.334
C12	2.297	-0.736	-0.180
H13	3.316	-0.572	0.151
H14	1.976	-1.687	0.228
H15	2.314	-0.830	-1.261
C16	1.399	0.421	0.255
H17	1.844	1.348	-0.093
H18	1.390	0.485	1.341

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0810	1.0866	1.0843	2.8998	3.7529	2.5133	2.7369	3.4578	1.5290	2.1349	3.9078	4.6646	4.3566	4.1656	2.5199	2.6231	2.8160
H2	1.0810		1.7540	1.7543	2.5598	3.3837	2.7341	3.0360	3.7485	2.1687	2.4900	4.7333	5.5872	5.0688	4.8727	3.4688	3.6437	3.7912
H3	1.0866	1.7540		1.7529	3.3503	4.0550	2.8053	2.5861	3.7775	2.1680	3.0462	4.2536	4.8829	4.6238	4.7445	2.7665	2.9146	2.6270
H4	1.0843	1.7543	1.7529		3.8567	4.7514	3.4583	3.7489	4.2917	2.1647	2.4651	4.1314	4.7520	4.8019	4.2639	2.7661	2.4237	3.2011
O5	2.8998	2.5598	3.3503	3.8567		0.9381	1.4033	2.0538	2.0434	2.3863	2.5670	4.3862	5.4249	4.1702	4.5187	3.7490	4.5142	4.0506
H6	3.7529	3.3837	4.0550	4.7514	0.9381		1.9403	2.3179	2.2944	3.2167	3.4347	4.9555	5.9779	4.5544	5.1394	4.4519	5.3058	4.6320
C7	2.5133	2.7341	2.8053	3.4583	1.4033	1.9403		1.0893	1.0848	1.5233	2.1145	3.1672	4.1493	2.9433	3.5335	2.5294	3.4438	2.7302
H8	2.7369	3.0360	2.5861	3.7489	2.0538	2.3179	1.0893		1.7560	2.1476	3.0210	3.6062	4.4306	3.3201	4.2201	2.8032	3.7198	2.5620
H9	3.4578	3.7485	3.7775	4.2917	2.0434	2.2944	1.0848	1.7560		2.1555	2.4777	2.7959	3.7831	2.2643	3.1282	2.7247	3.7483	2.9839
C10	1.5290	2.1687	2.1680	2.1647	2.3863	3.2167	1.5233	2.1476	2.1555		1.0875	2.5897	3.5135	2.9217	2.8275	1.5345	2.1348	2.1542
H11	2.1349	2.4900	3.0462	2.4651	2.5670	3.4347	2.1145	3.0210	2.4777	1.0875		2.7457	3.7275	3.1491	2.5446	2.1421	2.5215	3.0376
C12	3.9078	4.7333	4.2536	4.1314	4.3862	4.9555	3.1672	3.6062	2.7959	2.5897	2.7457		1.0841	1.0831	1.0850	1.5281	2.1347	2.1517
H13	4.6646	5.5872	4.8829	4.7520	5.4249	5.9779	4.1493	4.4306	3.7831	3.5135	3.7275	1.0841		1.7450	1.7509	2.1611	2.4316	2.4986
H14	4.3566	5.0688	4.6238	4.8019	4.1702	4.5544	2.9433	3.3201	2.2643	2.9217	3.1491	1.0831	1.7450		1.7512	2.1850	3.0542	2.5092
H15	4.1656	4.8727	4.7445	4.2639	4.5187	5.1394	3.5335	4.2201	3.1282	2.8275	2.5446	1.0850	1.7509	1.7512		2.1683	2.5159	3.0588
C16	2.5199	3.4688	2.7665	2.7661	3.7490	4.4519	2.5294	2.8032	2.7247	1.5345	2.1421	1.5281	2.1611	2.1850	2.1683		1.0853	1.0880
H17	2.6231	3.6437	2.9146	2.4237	4.5142	5.3058	3.4438	3.7198	3.7483	2.1348	2.5215	2.1347	2.4316	3.0542	2.5159	1.0853		1.7343
H18	2.8160	3.7912	2.6270	3.2011	4.0506	4.6320	2.7302	2.5620	2.9839	2.1542	3.0376	2.1517	2.4986	2.5092	3.0588	1.0880	1.7343

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	110.854	C1	C10	H11	108.169
C1	C10	C16	110.680	H2	C1	H3	108.036
H2	C1	H4	108.227	H2	C1	C10	111.227
H3	C1	H4	107.693	H3	C1	C10	110.829
H4	C1	C10	110.700	O5	C7	H8	110.338
O5	C7	H9	109.763	O5	C7	C10	109.182
H6	O5	C7	110.345	C7	C10	H11	106.988
C7	C10	C16	111.625	H8	C7	H9	107.745
H8	C7	C10	109.456	H9	C7	C10	110.344
C10	C16	C12	115.466	C10	C16	H17	107.916
C10	C16	H18	109.276	H11	C10	C16	108.359
C12	C16	H17	108.346	C12	C16	H18	109.517
H13	C12	H14	107.251	H13	C12	H15	107.645
H13	C12	C16	110.495	H14	C12	H15	107.745
H14	C12	C16	112.483	H15	C12	C16	111.014
H17	C16	H18	105.876

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.354
2	H	0.134
3	H	0.129
4	H	0.123
5	O	-0.732
6	H	0.196
7	C	0.223
8	H	0.122
9	H	0.108
10	C	-0.239
11	H	0.112
12	C	-0.410
13	H	0.113
14	H	0.124
15	H	0.129
16	C	-0.011
17	H	0.105
18	H	0.127

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

	x	y	z	Total
	0.555	-0.969	1.050	1.533
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.902	3.149	-2.628
y	3.149	-37.901	-1.644
z	-2.628	-1.644	-40.286

Traceless
	x	y	z
x	-1.809	3.149	-2.628
y	3.149	2.693	-1.644
z	-2.628	-1.644	-0.884

Polar
3z²-r²	-1.769
x²-y²	-3.001
xy	3.149
xz	-2.628
yz	-1.644

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

	x	y	z
x	10.247	-0.180	0.000
y	-0.180	9.496	-0.007
z	0.000	-0.007	8.386

<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: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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