CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-271.178093
Energy at 298.15K	-271.191828
HF Energy	-271.178093
Nuclear repulsion energy	258.953112

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4118	3700	47.27
2	A	3302	2966	27.52
3	A	3271	2939	83.60
4	A	3260	2930	69.56
5	A	3252	2922	64.33
6	A	3226	2898	64.11
7	A	3217	2891	65.88
8	A	3202	2877	14.89
9	A	3199	2874	63.05
10	A	3192	2868	12.78
11	A	3183	2860	11.44
12	A	3165	2844	42.86
13	A	1680	1509	3.18
14	A	1656	1488	4.79
15	A	1653	1485	8.15
16	A	1647	1480	2.95
17	A	1643	1476	3.31
18	A	1634	1468	0.97
19	A	1613	1449	5.54
20	A	1570	1410	1.32
21	A	1563	1404	3.51
22	A	1537	1381	1.18
23	A	1502	1350	6.08
24	A	1462	1314	2.18
25	A	1427	1282	13.37
26	A	1395	1254	7.43
27	A	1363	1225	60.68
28	A	1290	1159	0.49
29	A	1288	1157	10.20
30	A	1219	1095	2.65
31	A	1188	1067	101.01
32	A	1117	1004	0.62
33	A	1110	997	5.91
34	A	1061	953	4.04
35	A	1012	909	1.79
36	A	979	880	0.65
37	A	887	797	3.49
38	A	821	737	4.34
39	A	530	477	8.33
40	A	475	427	1.74
41	A	418	376	2.11
42	A	303	272	6.65
43	A	292	262	92.64
44	A	266	239	42.81
45	A	244	219	2.40
46	A	235	211	0.66
47	A	125	112	4.35
48	A	75	67	4.24

Unscaled Zero Point Vibrational Energy (zpe) 38932.4 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 34980.8 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/6-31G*

A	B	C
0.16559	0.07568	0.05653

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

Geometric Data calculated at HF/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.774	1.689	-0.012
H2	-1.792	1.649	-0.376
H3	-0.804	1.915	1.051
H4	-0.266	2.510	-0.510
O5	-2.088	-0.862	-0.231
H6	-2.577	-1.576	0.152
C7	-0.811	-0.799	0.353
H8	-0.889	-0.651	1.430
H9	-0.282	-1.733	0.186
C10	-0.045	0.366	-0.267
H11	-0.022	0.192	-1.341
C12	2.305	-0.729	-0.171
H13	3.328	-0.549	0.144
H14	1.995	-1.671	0.269
H15	2.309	-0.853	-1.250
C16	1.403	0.436	0.245
H17	1.844	1.358	-0.123
H18	1.397	0.521	1.331

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0822	1.0878	1.0860	2.8773	3.7330	2.5142	2.7512	3.4624	1.5315	2.1378	3.9173	4.6747	4.3622	4.1825	2.5242	2.6407	2.8067
H2	1.0822		1.7563	1.7571	2.5320	3.3606	2.7357	3.0607	3.7461	2.1703	2.4875	4.7412	5.5960	5.0770	4.8828	3.4733	3.6565	3.7885
H3	1.0878	1.7563		1.7549	3.3173	4.0176	2.8025	2.5959	3.7856	2.1713	3.0503	4.2599	4.8955	4.6157	4.7589	2.7760	2.9494	2.6198
H4	1.0860	1.7571	1.7549		3.8422	4.7401	3.4622	3.7609	4.2994	2.1688	2.4740	4.1488	4.7645	4.8162	4.2995	2.7670	2.4350	3.1795
O5	2.8773	2.5320	3.3173	3.8422		0.9464	1.4056	2.0594	2.0483	2.3836	2.5717	4.3951	5.4380	4.1919	4.5136	3.7544	4.5167	4.0612
H6	3.7330	3.3606	4.0176	4.7401	0.9464		1.9396	2.3100	2.3003	3.2179	3.4474	4.9647	5.9933	4.5736	5.1340	4.4599	5.3129	4.6446
C7	2.5142	2.7357	2.8025	3.4622	1.4056	1.9396		1.0903	1.0865	1.5255	2.1155	3.1601	4.1517	2.9392	3.5080	2.5369	3.4537	2.7516
H8	2.7512	3.0607	2.5959	3.7609	2.0594	2.3100	1.0903		1.7567	2.1513	3.0242	3.5734	4.4101	3.2717	4.1776	2.7997	3.7309	2.5706
H9	3.4624	3.7461	3.7856	4.2994	2.0483	2.3003	1.0865	1.7567		2.1603	2.4715	2.7975	3.7994	2.2788	3.0904	2.7469	3.7644	3.0344
C10	1.5315	2.1703	2.1713	2.1688	2.3836	3.2179	1.5255	2.1513	2.1603		1.0883	2.5940	3.5190	2.9319	2.8272	1.5374	2.1388	2.1579
H11	2.1378	2.4875	3.0503	2.4740	2.5717	3.4474	2.1155	3.0242	2.4715	1.0883		2.7625	3.7385	3.1827	2.5560	2.1462	2.5151	3.0433
C12	3.9173	4.7412	4.2599	4.1488	4.3951	4.9647	3.1601	3.5734	2.7975	2.5940	2.7625		1.0856	1.0848	1.0864	1.5309	2.1379	2.1546
H13	4.6747	5.5960	4.8955	4.7645	5.4380	5.9933	4.1517	4.4101	3.7994	3.5190	3.7385	1.0856		1.7473	1.7532	2.1649	2.4310	2.5069
H14	4.3622	5.0770	4.6157	4.8162	4.1919	4.5736	2.9392	3.2717	2.2788	2.9319	3.1827	1.0848	1.7473		1.7535	2.1886	3.0581	2.5082
H15	4.1825	4.8828	4.7589	4.2995	4.5136	5.1340	3.5080	4.1776	3.0904	2.8272	2.5560	1.0864	1.7532	1.7535		2.1722	2.5251	3.0630
C16	2.5242	3.4733	2.7760	2.7670	3.7544	4.4599	2.5369	2.7997	2.7469	1.5374	2.1462	1.5309	2.1649	2.1886	2.1722		1.0867	1.0891
H17	2.6407	3.6565	2.9494	2.4350	4.5167	5.3129	3.4537	3.7309	3.7644	2.1388	2.5151	2.1379	2.4310	3.0581	2.5251	1.0867		1.7364
H18	2.8067	3.7885	2.6198	3.1795	4.0612	4.6446	2.7516	2.5706	3.0344	2.1579	3.0433	2.1546	2.5069	2.5082	3.0630	1.0891	1.7364

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	110.664	C1	C10	H11	108.189
C1	C10	C16	110.678	H2	C1	H3	108.061
H2	C1	H4	108.269	H2	C1	C10	111.106
H3	C1	H4	107.665	H3	C1	C10	110.850
H4	C1	C10	110.761	O5	C7	H8	110.567
O5	C7	H9	109.897	O5	C7	C10	108.755
H6	O5	C7	109.556	C7	C10	H11	106.870
C7	C10	C16	111.842	H8	C7	H9	107.615
H8	C7	C10	109.535	H9	C7	C10	110.469
C10	C16	C12	115.439	C10	C16	H17	107.953
C10	C16	H18	109.303	H11	C10	C16	108.430
C12	C16	H17	108.326	C12	C16	H18	109.497
H13	C12	H14	107.228	H13	C12	H15	107.643
H13	C12	C16	110.509	H14	C12	H15	107.727
H14	C12	C16	112.473	H15	C12	C16	111.050
H17	C16	H18	105.883

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.482
2	H	0.194
3	H	0.146
4	H	0.155
5	O	-0.747
6	H	0.439
7	C	0.022
8	H	0.132
9	H	0.144
10	C	-0.172
11	H	0.169
12	C	-0.484
13	H	0.164
14	H	0.156
15	H	0.161
16	C	-0.312
17	H	0.163
18	H	0.152

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

	x	y	z	Total
	0.501	-1.070	1.096	1.611
CHELPG	0.511	-1.073	1.096	1.617
AIM
ESP	0.508	-1.071	1.091	1.611

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.535	3.309	-2.687
y	3.309	-37.569	-1.706
z	-2.687	-1.706	-40.200

Traceless
	x	y	z
x	-1.651	3.309	-2.687
y	3.309	2.799	-1.706
z	-2.687	-1.706	-1.148

Polar
3z²-r²	-2.296
x²-y²	-2.966
xy	3.309
xz	-2.687
yz	-1.706

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

	x	y	z
x	8.742	0.009	-0.031
y	0.009	8.087	-0.095
z	-0.031	-0.095	7.328

<r²> (average value of r²) Å²

<r²>	215.474
(<r²>)^1/2	14.679

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

using model chemistry: HF/6-31G*

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/6-31G*

States and conformations

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