CCCBDB calculation results Page

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

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-271.233642
Energy at 298.15K	-271.247418
Nuclear repulsion energy	259.139434

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4178	3779	32.80
2	A	3274	2961	34.01
3	A	3243	2933	105.30
4	A	3231	2922	95.14
5	A	3224	2915	79.04
6	A	3203	2897	80.69
7	A	3192	2887	38.63
8	A	3177	2874	30.56
9	A	3175	2871	65.70
10	A	3167	2865	18.54
11	A	3159	2857	10.01
12	A	3143	2842	44.77
13	A	1667	1508	2.57
14	A	1646	1488	5.35
15	A	1642	1485	10.76
16	A	1634	1478	3.99
17	A	1631	1475	4.55
18	A	1620	1465	1.20
19	A	1608	1454	3.79
20	A	1556	1407	1.32
21	A	1548	1400	5.39
22	A	1527	1381	0.82
23	A	1497	1353	6.03
24	A	1455	1316	1.94
25	A	1425	1289	15.25
26	A	1396	1262	13.13
27	A	1362	1232	61.68
28	A	1284	1161	5.78
29	A	1283	1160	4.78
30	A	1213	1097	5.82
31	A	1182	1069	96.77
32	A	1112	1005	0.51
33	A	1104	999	6.27
34	A	1055	954	3.77
35	A	1007	911	1.74
36	A	975	882	0.58
37	A	883	798	3.66
38	A	816	738	4.54
39	A	530	479	9.47
40	A	475	430	1.70
41	A	418	378	2.45
42	A	305	276	57.25
43	A	300	271	69.96
44	A	268	242	26.34
45	A	244	221	1.87
46	A	237	214	0.51
47	A	126	114	4.33
48	A	75	67	4.11

Unscaled Zero Point Vibrational Energy (zpe) 38733.9 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 35030.9 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/6-311G*

A	B	C
0.16564	0.07584	0.05659

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

Geometric Data calculated at HF/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	1.687	-0.012
H2	-1.796	1.646	-0.369
H3	-0.802	1.920	1.051
H4	-0.275	2.510	-0.514
O5	-2.085	-0.864	-0.228
H6	-2.572	-1.575	0.145
C7	-0.807	-0.799	0.351
H8	-0.885	-0.657	1.429
H9	-0.279	-1.732	0.178
C10	-0.046	0.367	-0.267
H11	-0.025	0.194	-1.342
C12	2.303	-0.728	-0.169
H13	3.328	-0.544	0.137
H14	1.999	-1.667	0.281
H15	2.303	-0.864	-1.246
C16	1.401	0.438	0.242
H17	1.843	1.359	-0.131
H18	1.399	0.531	1.327

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0815	1.0878	1.0857	2.8763	3.7281	2.5130	2.7542	3.4608	1.5301	2.1360	3.9159	4.6734	4.3635	4.1844	2.5229	2.6418	2.8034
H2	1.0815		1.7541	1.7548	2.5306	3.3531	2.7334	3.0606	3.7431	2.1694	2.4877	4.7402	5.5947	5.0794	4.8851	3.4717	3.6575	3.7848
H3	1.0878	1.7541		1.7532	3.3211	4.0210	2.8072	2.6057	3.7908	2.1723	3.0503	4.2585	4.8950	4.6160	4.7606	2.7759	2.9507	2.6174
H4	1.0857	1.7548	1.7532		3.8395	4.7327	3.4609	3.7651	4.2979	2.1690	2.4717	4.1526	4.7676	4.8218	4.3082	2.7699	2.4407	3.1792
O5	2.8763	2.5306	3.3211	3.8395		0.9389	1.4044	2.0568	2.0450	2.3822	2.5703	4.3905	5.4347	4.1939	4.5049	3.7516	4.5145	4.0622
H6	3.7281	3.3531	4.0210	4.7327	0.9389		1.9390	2.3111	2.2989	3.2128	3.4393	4.9578	5.9891	4.5745	5.1193	4.4557	5.3081	4.6477
C7	2.5130	2.7334	2.8072	3.4609	1.4044	1.9390		1.0906	1.0863	1.5233	2.1125	3.1538	4.1483	2.9388	3.4969	2.5340	3.4511	2.7546
H8	2.7542	3.0606	2.6057	3.7651	2.0568	2.3111	1.0906		1.7573	2.1516	3.0236	3.5660	4.4073	3.2646	4.1667	2.7993	3.7330	2.5759
H9	3.4608	3.7431	3.7908	4.2979	2.0450	2.2989	1.0863	1.7573		2.1584	2.4668	2.7916	3.7972	2.2815	3.0739	2.7455	3.7616	3.0420
C10	1.5301	2.1694	2.1723	2.1690	2.3822	3.2128	1.5233	2.1516	2.1584		1.0885	2.5933	3.5181	2.9364	2.8268	1.5362	2.1379	2.1578
H11	2.1360	2.4877	3.0503	2.4717	2.5703	3.4393	2.1125	3.0236	2.4668	1.0885		2.7647	3.7380	3.1928	2.5586	2.1450	2.5122	3.0432
C12	3.9159	4.7402	4.2585	4.1526	4.3905	4.9578	3.1538	3.5660	2.7916	2.5933	2.7647		1.0853	1.0844	1.0861	1.5296	2.1368	2.1532
H13	4.6734	5.5947	4.8950	4.7676	5.4347	5.9891	4.1483	4.4073	3.7972	3.5181	3.7380	1.0853		1.7450	1.7510	2.1648	2.4286	2.5081
H14	4.3635	5.0794	4.6160	4.8218	4.1939	4.5745	2.9388	3.2646	2.2815	2.9364	3.1928	1.0844	1.7450		1.7518	2.1889	3.0576	2.5070
H15	4.1844	4.8851	4.7606	4.3082	4.5049	5.1193	3.4969	4.1667	3.0739	2.8268	2.5586	1.0861	1.7510	1.7518		2.1727	2.5287	3.0629
C16	2.5229	3.4717	2.7759	2.7699	3.7516	4.4557	2.5340	2.7993	2.7455	1.5362	2.1450	1.5296	2.1648	2.1889	2.1727		1.0866	1.0891
H17	2.6418	3.6575	2.9507	2.4407	4.5145	5.3081	3.4511	3.7330	3.7616	2.1379	2.5122	2.1368	2.4286	3.0576	2.5287	1.0866		1.7340
H18	2.8034	3.7848	2.6174	3.1792	4.0622	4.6477	2.7546	2.5759	3.0420	2.1578	3.0432	2.1532	2.5081	2.5070	3.0629	1.0891	1.7340

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	110.774	C1	C10	H11	108.124
C1	C10	C16	110.729	H2	C1	H3	107.925
H2	C1	H4	108.141	H2	C1	C10	111.172
H3	C1	H4	107.539	H3	C1	C10	111.028
H4	C1	C10	110.888	O5	C7	H8	110.425
O5	C7	H9	109.723	O5	C7	C10	108.850
H6	O5	C7	110.093	C7	C10	H11	106.783
C7	C10	C16	111.838	H8	C7	H9	107.658
H8	C7	C10	109.693	H9	C7	C10	110.487
C10	C16	C12	115.531	C10	C16	H17	107.976
C10	C16	H18	109.375	H11	C10	C16	108.414
C12	C16	H17	108.330	C12	C16	H18	109.468
H13	C12	H14	107.076	H13	C12	H15	107.491
H13	C12	C16	110.612	H14	C12	H15	107.617
H14	C12	C16	112.613	H15	C12	C16	111.195
H17	C16	H18	105.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.614	-0.311	-0.487
2	H	0.240	0.094	0.145
3	H	0.194	0.049	0.100
4	H	0.205	0.043	0.088
5	O	-0.679	-0.770	-0.750
6	H	0.417	0.461	0.468
7	C	-0.070	0.284	0.162
8	H	0.174	-0.032	0.010
9	H	0.192	-0.029	0.007
10	C	-0.270	0.351	0.364
11	H	0.208	-0.040	-0.006
12	C	-0.616	-0.159	-0.236
13	H	0.211	0.053	0.076
14	H	0.204	0.026	0.047
15	H	0.207	0.029	0.049
16	C	-0.409	-0.078	-0.109
17	H	0.211	0.028	0.048
18	H	0.197	0.000	0.022

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

	x	y	z	Total
	0.473	-1.152	1.117	1.673
CHELPG
AIM
ESP	0.483	-1.146	1.117	1.671

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.826	3.552	-2.749
y	3.552	-37.771	-1.733
z	-2.749	-1.733	-40.449

Traceless
	x	y	z
x	-1.716	3.552	-2.749
y	3.552	2.866	-1.733
z	-2.749	-1.733	-1.150

Polar
3z²-r²	-2.300
x²-y²	-3.055
xy	3.552
xz	-2.749
yz	-1.733

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

	x	y	z
x	9.190	-0.069	-0.024
y	-0.069	8.569	-0.084
z	-0.024	-0.084	7.698

<r²> (average value of r²) Å²

<r²>	215.403
(<r²>)^1/2	14.677

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

using model chemistry: HF/6-311G*

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/6-311G*

States and conformations

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