CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-271.184841
Energy at 298.15K	-271.198400
HF Energy	-271.184841
Nuclear repulsion energy	258.168195

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3554	3423	0.41
2	A	3178	3062	7.32
3	A	3147	3031	42.87
4	A	3139	3024	32.99
5	A	3133	3018	27.58
6	A	3098	2984	15.06
7	A	3079	2966	36.27
8	A	3068	2955	20.88
9	A	3060	2947	17.88
10	A	3052	2940	9.92
11	A	3043	2931	47.46
12	A	2996	2886	42.47
13	A	1579	1521	4.50
14	A	1573	1515	7.96
15	A	1572	1514	10.03
16	A	1564	1506	9.16
17	A	1552	1495	12.85
18	A	1542	1485	3.09
19	A	1475	1421	2.68
20	A	1459	1405	13.75
21	A	1438	1386	16.00
22	A	1419	1367	1.55
23	A	1389	1338	0.81
24	A	1370	1319	0.75
25	A	1340	1290	8.21
26	A	1289	1242	1.16
27	A	1275	1228	26.62
28	A	1217	1172	0.83
29	A	1183	1140	5.80
30	A	1147	1105	6.61
31	A	1067	1028	6.47
32	A	1053	1014	0.23
33	A	1037	999	86.41
34	A	1019	982	8.80
35	A	962	927	2.18
36	A	933	899	2.69
37	A	849	817	4.92
38	A	786	758	9.22
39	A	506	488	5.83
40	A	449	433	2.28
41	A	401	386	2.67
42	A	297	286	7.48
43	A	272	262	13.53
44	A	261	251	90.78
45	A	241	232	2.17
46	A	238	229	27.74
47	A	130	125	4.84
48	A	87	84	4.35

Unscaled Zero Point Vibrational Energy (zpe) 36757.0 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 35408.0 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 HSEh1PBE/3-21G

A	B	C
0.17001	0.07502	0.05678

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.844	1.607	0.022
H2	-1.870	1.501	-0.343
H3	-0.873	1.763	1.107
H4	-0.383	2.485	-0.445
O5	-2.137	-0.801	-0.212
H6	-2.671	-1.535	0.180
C7	-0.785	-0.841	0.323
H8	-0.762	-0.699	1.418
H9	-0.279	-1.786	0.085
C10	-0.041	0.335	-0.299
H11	-0.033	0.194	-1.387
C12	2.389	-0.683	-0.137
H13	3.402	-0.462	0.219
H14	2.080	-1.622	0.324
H15	2.434	-0.826	-1.222
C16	1.419	0.478	0.208
H17	1.825	1.391	-0.242
H18	1.393	0.625	1.296

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0937	1.0968	1.0962	2.7439	3.6383	2.4675	2.6974	3.4406	1.5384	2.1544	3.9655	4.7279	4.3671	4.2680	2.5363	2.6906	2.7555
H2	1.0937		1.7792	1.7863	2.3212	3.1826	2.6650	3.0274	3.6763	2.1690	2.4843	4.7905	5.6533	5.0789	4.9708	3.4879	3.6975	3.7546
H3	1.0968	1.7792		1.7810	3.1490	3.8692	2.7207	2.4841	3.7404	2.1695	3.0641	4.2625	4.9005	4.5597	4.8023	2.7771	3.0389	2.5424
H4	1.0962	1.7863	1.7810		3.7328	4.6679	3.4374	3.7090	4.3052	2.1822	2.5023	4.2210	4.8430	4.8506	4.4163	2.7757	2.4723	3.1057
O5	2.7439	2.3212	3.1490	3.7328		0.9886	1.4545	2.1349	2.1238	2.3857	2.6066	4.5284	5.5662	4.3292	4.6811	3.8022	4.5280	4.0952
H6	3.6383	3.1826	3.8692	4.6679	0.9886		2.0150	2.4240	2.4078	3.2625	3.5215	5.1417	6.1678	4.7542	5.3416	4.5587	5.3809	4.7362
C7	2.4675	2.6650	2.7207	3.4374	1.4545	2.0150		1.1039	1.0982	1.5242	2.1353	3.2115	4.2058	2.9696	3.5709	2.5710	3.4804	2.8000
H8	2.6974	3.0274	2.4841	3.7090	2.1349	2.4240	1.1039		1.7861	2.1298	3.0322	3.5141	4.3403	3.1823	4.1474	2.7580	3.7172	2.5328
H9	3.4406	3.6763	3.7404	4.3052	2.1238	2.4078	1.0982	1.7861		2.1683	2.4788	2.8955	3.9140	2.3761	3.1604	2.8320	3.8241	3.1737
C10	1.5384	2.1690	2.1695	2.1822	2.3857	3.2625	1.5242	2.1298	2.1683		1.0974	2.6398	3.5719	2.9524	2.8856	1.5519	2.1447	2.1639
H11	2.1544	2.4843	3.0641	2.5023	2.6066	3.5215	2.1353	3.0322	2.4788	1.0974		2.8634	3.8482	3.2691	2.6747	2.1755	2.4894	3.0686
C12	3.9655	4.7905	4.2625	4.2210	4.5284	5.1417	3.2115	3.5141	2.8955	2.6398	2.8634		1.0959	1.0910	1.0956	1.5514	2.1520	2.1805
H13	4.7279	5.6533	4.9005	4.8430	5.5662	6.1678	4.2058	4.3403	3.9140	3.5719	3.8482	1.0959		1.7625	1.7733	2.1946	2.4768	2.5256
H14	4.3671	5.0789	4.5597	4.8506	4.3292	4.7542	2.9696	3.1823	2.3761	2.9524	3.2691	1.0910	1.7625		1.7743	2.2045	3.0767	2.5431
H15	4.2680	4.9708	4.8023	4.4163	4.6811	5.3416	3.5709	4.1474	3.1604	2.8856	2.6747	1.0956	1.7733	1.7743		2.1851	2.4995	3.0867
C16	2.5363	3.4879	2.7771	2.7757	3.8022	4.5587	2.5710	2.7580	2.8320	1.5519	2.1755	1.5514	2.1946	2.2045	2.1851		1.0962	1.0979
H17	2.6906	3.6975	3.0389	2.4723	4.5280	5.3809	3.4804	3.7172	3.8241	2.1447	2.4894	2.1520	2.4768	3.0767	2.4995	1.0962		1.7712
H18	2.7555	3.7546	2.5424	3.1057	4.0952	4.7362	2.8000	2.5328	3.1737	2.1639	3.0686	2.1805	2.5256	2.5431	3.0867	1.0979	1.7712

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	107.351	C1	C10	H11	108.484
C1	C10	C16	110.312	H2	C1	H3	108.624
H2	C1	H4	109.310	H2	C1	C10	109.833
H3	C1	H4	108.610	H3	C1	C10	109.694
H4	C1	C10	110.729	O5	C7	H8	112.392
O5	C7	H9	111.844	O5	C7	C10	106.413
H6	O5	C7	109.653	C7	C10	H11	107.968
C7	C10	C16	113.391	H8	C7	H9	108.406
H8	C7	C10	107.185	H9	C7	C10	110.498
C10	C16	C12	116.561	C10	C16	H17	106.907
C10	C16	H18	108.275	H11	C10	C16	109.197
C12	C16	H17	107.495	C12	C16	H18	109.592
H13	C12	H14	107.399	H13	C12	H15	108.031
H13	C12	C16	110.820	H14	C12	H15	108.472
H14	C12	C16	111.899	H15	C12	C16	110.088
H17	C16	H18	107.658

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.597
2	H	0.239
3	H	0.195
4	H	0.201
5	O	-0.567
6	H	0.350
7	C	-0.144
8	H	0.184
9	H	0.197
10	C	-0.302
11	H	0.228
12	C	-0.627
13	H	0.213
14	H	0.207
15	H	0.213
16	C	-0.415
17	H	0.219
18	H	0.205

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

	x	y	z	Total
	0.352	-1.166	1.142	1.670
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.177	3.324	-2.827
y	3.324	-37.080	-1.653
z	-2.827	-1.653	-39.701

Traceless
	x	y	z
x	-0.787	3.324	-2.827
y	3.324	2.360	-1.653
z	-2.827	-1.653	-1.573

Polar
3z²-r²	-3.146
x²-y²	-2.097
xy	3.324
xz	-2.827
yz	-1.653

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

	x	y	z
x	8.916	0.108	-0.054
y	0.108	8.028	-0.171
z	-0.054	-0.171	7.101

<r²> (average value of r²) Å²

<r²>	214.398
(<r²>)^1/2	14.642

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

using model chemistry: HSEh1PBE/3-21G

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: HSEh1PBE/3-21G

States and conformations

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