CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-272.770015
Energy at 298.15K	-272.760825
HF Energy	-273.002624
Nuclear repulsion energy	257.692587

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3835	3701	20.92
2	A	3130	3021	17.41
3	A	3107	2998	46.11
4	A	3099	2990	39.68
5	A	3090	2982	34.99
6	A	3048	2941	20.10
7	A	3035	2928	38.23
8	A	3028	2922	50.15
9	A	3016	2911	39.23
10	A	3007	2902	9.10
11	A	2998	2893	32.20
12	A	2953	2849	46.80
13	A	1521	1467	2.47
14	A	1511	1458	4.36
15	A	1507	1454	5.62
16	A	1502	1450	3.45
17	A	1495	1443	4.48
18	A	1485	1433	1.01
19	A	1459	1408	4.95
20	A	1415	1365	1.60
21	A	1403	1354	3.57
22	A	1390	1341	1.60
23	A	1363	1316	3.98
24	A	1330	1284	2.91
25	A	1303	1257	10.60
26	A	1269	1225	4.68
27	A	1251	1207	27.23
28	A	1184	1143	0.66
29	A	1175	1134	4.45
30	A	1127	1088	1.35
31	A	1072	1034	82.62
32	A	1040	1004	3.50
33	A	1024	988	15.54
34	A	977	943	4.54
35	A	927	895	1.19
36	A	912	880	1.51
37	A	824	795	3.67
38	A	763	737	4.56
39	A	492	475	6.09
40	A	442	427	1.35
41	A	385	372	1.49
42	A	278	268	4.19
43	A	263	253	21.08
44	A	244	236	63.47
45	A	232	223	4.61
46	A	218	211	9.55
47	A	116	112	3.65
48	A	77	75	3.65

Unscaled Zero Point Vibrational Energy (zpe) 36160.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 34894.5 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 B3LYP/6-31G(2df,p)

A	B	C
0.16441	0.07504	0.05619

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	1.692	-0.018
H2	-1.813	1.628	-0.351
H3	-0.777	1.944	1.050
H4	-0.288	2.514	-0.552
O5	-2.097	-0.864	-0.244
H6	-2.586	-1.584	0.164
C7	-0.814	-0.797	0.366
H8	-0.900	-0.630	1.454
H9	-0.268	-1.740	0.220
C10	-0.042	0.366	-0.261
H11	-0.019	0.180	-1.344
C12	2.311	-0.729	-0.179
H13	3.341	-0.565	0.152
H14	1.984	-1.686	0.240
H15	2.326	-0.834	-1.270
C16	1.408	0.434	0.250
H17	1.849	1.372	-0.111
H18	1.401	0.512	1.346

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0919	1.0973	1.0949	2.8865	3.7477	2.5184	2.7520	3.4778	1.5344	2.1492	3.9256	4.6975	4.3692	4.1911	2.5342	2.6452	2.8261
H2	1.0919		1.7709	1.7753	2.5104	3.3436	2.7187	3.0315	3.7495	2.1761	2.5108	4.7530	5.6238	5.0743	4.9028	3.4877	3.6788	3.8018
H3	1.0973	1.7709		1.7693	3.3620	4.0628	2.8254	2.6088	3.8112	2.1796	3.0697	4.2653	4.9054	4.6324	4.7676	2.7747	2.9277	2.6235
H4	1.0949	1.7753	1.7693		3.8445	4.7529	3.4759	3.7795	4.3242	2.1817	2.4800	4.1728	4.8114	4.8406	4.3081	2.8015	2.4631	3.2348
O5	2.8865	2.5104	3.3620	3.8445		0.9612	1.4222	2.0904	2.0804	2.3947	2.5734	4.4103	5.4607	4.1911	4.5407	3.7705	4.5373	4.0810
H6	3.7477	3.3436	4.0628	4.7529	0.9612		1.9495	2.3273	2.3236	3.2332	3.4612	4.9825	6.0139	4.5717	5.1717	4.4760	5.3367	4.6565
C7	2.5184	2.7187	2.8254	3.4759	1.4222	1.9495		1.1038	1.0999	1.5300	2.1243	3.1726	4.1669	2.9386	3.5407	2.5430	3.4671	2.7527
H8	2.7520	3.0315	2.6088	3.7795	2.0904	2.3273	1.1038		1.7758	2.1608	3.0436	3.6032	4.4364	3.3022	4.2267	2.8125	3.7430	2.5705
H9	3.4778	3.7495	3.8112	4.3242	2.0804	2.3236	1.0999	1.7758		2.1725	2.4897	2.7987	3.7964	2.2530	3.1259	2.7459	3.7786	3.0208
C10	1.5344	2.1761	2.1796	2.1817	2.3947	3.2332	1.5300	2.1608	2.1725		1.0993	2.5968	3.5336	2.9272	2.8402	1.5397	2.1474	2.1651
H11	2.1492	2.5108	3.0697	2.4800	2.5734	3.4612	2.1243	3.0436	2.4897	1.0993		2.7587	3.7527	3.1627	2.5556	2.1546	2.5358	3.0600
C12	3.9256	4.7530	4.2653	4.1728	4.4103	4.9825	3.1726	3.6032	2.7987	2.5968	2.7587		1.0947	1.0943	1.0958	1.5331	2.1522	2.1665
H13	4.6975	5.6238	4.9054	4.8114	5.4607	6.0139	4.1669	4.4364	3.7964	3.5336	3.7527	1.0947		1.7621	1.7677	2.1777	2.4591	2.5198
H14	4.3692	5.0743	4.6324	4.8406	4.1911	4.5717	2.9386	3.3022	2.2530	2.9272	3.1627	1.0943	1.7621		1.7668	2.1966	3.0807	2.5286
H15	4.1911	4.9028	4.7676	4.3081	4.5407	5.1717	3.5407	4.2267	3.1259	2.8402	2.5556	1.0958	1.7677	1.7668		2.1813	2.5370	3.0837
C16	2.5342	3.4877	2.7747	2.8015	3.7705	4.4760	2.5430	2.8125	2.7459	1.5397	2.1546	1.5331	2.1777	2.1966	2.1813		1.0970	1.0992
H17	2.6452	3.6788	2.9277	2.4631	4.5373	5.3367	3.4671	3.7430	3.7786	2.1474	2.5358	2.1522	2.4591	3.0807	2.5370	1.0970		1.7501
H18	2.8261	3.8018	2.6235	3.2348	4.0810	4.6565	2.7527	2.5705	3.0208	2.1651	3.0600	2.1665	2.5198	2.5286	3.0837	1.0992	1.7501

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	110.613	C1	C10	H11	108.257
C1	C10	C16	111.020	H2	C1	H3	107.975
H2	C1	H4	108.504	H2	C1	C10	110.858
H3	C1	H4	107.675	H3	C1	C10	110.742
H4	C1	C10	110.967	O5	C7	H8	111.387
O5	C7	H9	110.913	O5	C7	C10	108.397
H6	O5	C7	108.726	C7	C10	H11	106.680
C7	C10	C16	111.779	H8	C7	H9	107.299
H8	C7	C10	108.864	H9	C7	C10	109.960
C10	C16	C12	115.312	C10	C16	H17	107.915
C10	C16	H18	109.078	H11	C10	C16	108.305
C12	C16	H17	108.700	C12	C16	H18	109.595
H13	C12	H14	107.275	H13	C12	H15	107.632
H13	C12	C16	110.737	H14	C12	H15	107.614
H14	C12	C16	112.343	H15	C12	C16	111.027
H17	C16	H18	105.806

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.395
2	H	0.132
3	H	0.104
4	H	0.105
5	O	-0.424
6	H	0.285
7	C	-0.068
8	H	0.079
9	H	0.083
10	C	0.056
11	H	0.078
12	C	-0.389
13	H	0.111
14	H	0.116
15	H	0.116
16	C	-0.173
17	H	0.095
18	H	0.091

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

	x	y	z	Total
	0.341	-0.910	0.917	1.336
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	216.521
(<r²>)^1/2	14.715

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

using model chemistry: G4

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: G4

States and conformations

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