CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-271.117927
Energy at 298.15K	-271.131286
Nuclear repulsion energy	256.075731

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3364	3334	2.17
2	A	3087	3058	8.75
3	A	3059	3031	44.17
4	A	3051	3023	35.82
5	A	3045	3018	27.26
6	A	3006	2978	15.24
7	A	2985	2958	52.41
8	A	2982	2955	13.42
9	A	2973	2946	11.66
10	A	2962	2935	11.37
11	A	2928	2902	61.44
12	A	2886	2860	48.69
13	A	1532	1518	6.47
14	A	1529	1515	5.77
15	A	1526	1513	6.93
16	A	1520	1506	8.47
17	A	1506	1493	12.38
18	A	1496	1483	2.66
19	A	1424	1411	2.49
20	A	1410	1397	11.69
21	A	1386	1373	13.94
22	A	1369	1356	1.91
23	A	1340	1327	0.91
24	A	1323	1311	1.39
25	A	1295	1283	7.90
26	A	1242	1231	6.95
27	A	1235	1224	16.49
28	A	1174	1163	0.92
29	A	1139	1128	4.72
30	A	1107	1097	5.80
31	A	1028	1018	1.46
32	A	1016	1007	0.54
33	A	986	977	52.96
34	A	984	975	38.37
35	A	929	921	1.72
36	A	900	892	3.38
37	A	820	813	5.11
38	A	761	754	9.13
39	A	488	483	5.48
40	A	434	430	2.26
41	A	386	383	3.01
42	A	286	283	7.17
43	A	264	261	11.86
44	A	259	257	77.16
45	A	231	229	19.89
46	A	229	227	6.82
47	A	126	125	4.40
48	A	90	89	3.76

Unscaled Zero Point Vibrational Energy (zpe) 35548.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 35225.3 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 PBEPBE/3-21G

A	B	C
0.16750	0.07370	0.05592

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.825	1.656	-0.008
H2	-1.874	1.497	-0.303
H3	-0.791	1.897	1.072
H4	-0.401	2.506	-0.571
O5	-2.114	-0.843	-0.246
H6	-2.639	-1.556	0.232
C7	-0.776	-0.824	0.365
H8	-0.812	-0.653	1.465
H9	-0.224	-1.770	0.179
C10	-0.032	0.358	-0.280
H11	-0.006	0.173	-1.372
C12	2.335	-0.704	-0.179
H13	3.368	-0.542	0.175
H14	1.984	-1.668	0.230
H15	2.357	-0.786	-1.281
C16	1.417	0.464	0.253
H17	1.849	1.415	-0.114
H18	1.384	0.533	1.359

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1014	1.1070	1.1042	2.8221	3.6964	2.5086	2.7389	3.4837	1.5451	2.1751	3.9479	4.7383	4.3583	4.2080	2.5528	2.6871	2.8306
H2	1.1014		1.7955	1.8058	2.3536	3.1927	2.6535	2.9797	3.6922	2.1660	2.5272	4.7518	5.6457	5.0186	4.9062	3.4943	3.7290	3.7830
H3	1.1070	1.7955		1.7947	3.3158	4.0052	2.8115	2.5802	3.8165	2.1843	3.0921	4.2545	4.9043	4.5951	4.7582	2.7567	2.9339	2.5836
H4	1.1042	1.8058	1.7947		3.7763	4.7068	3.4797	3.7806	4.3455	2.1990	2.4987	4.2360	4.9047	4.8733	4.3528	2.8554	2.5416	3.2870
O5	2.8221	2.3536	3.3158	3.7763		1.0057	1.4703	2.1580	2.1469	2.4035	2.5968	4.4513	5.5064	4.2066	4.5891	3.7980	4.5632	4.0870
H6	3.6964	3.1927	4.0052	4.7068	1.0057		2.0053	2.3817	2.4241	3.2739	3.5343	5.0626	6.0921	4.6237	5.2758	4.5310	5.3933	4.6706
C7	2.5086	2.6535	2.8115	3.4797	1.4703	2.0053		1.1139	1.1108	1.5384	2.1456	3.1606	4.1585	2.8892	3.5390	2.5462	3.4839	2.7381
H8	2.7389	2.9797	2.5802	3.7806	2.1580	2.3817	1.1139		1.8014	2.1620	3.0625	3.5505	4.3758	3.2202	4.1948	2.7722	3.7218	2.4978
H9	3.4837	3.6922	3.8165	4.3455	2.1469	2.4241	1.1108	1.8014		2.1858	2.4962	2.7957	3.7969	2.2113	3.1248	2.7737	3.8125	3.0468
C10	1.5451	2.1660	2.1843	2.1990	2.4035	3.2739	1.5384	2.1620	2.1858		1.1080	2.5965	3.5471	2.9031	2.8315	1.5479	2.1645	2.1733
H11	2.1751	2.5272	3.0921	2.4987	2.5968	3.5343	2.1456	3.0625	2.4962	1.1080		2.7701	3.7807	3.1487	2.5516	2.1797	2.5629	3.0858
C12	3.9479	4.7518	4.2545	4.2360	4.4513	5.0626	3.1606	3.5505	2.7957	2.5965	2.7701		1.1045	1.1041	1.1052	1.5471	2.1755	2.1908
H13	4.7383	5.6457	4.9043	4.9047	5.5064	6.0921	4.1585	4.3758	3.7969	3.5471	3.7807	1.1045		1.7850	1.7901	2.1968	2.4950	2.5482
H14	4.3583	5.0186	4.5951	4.8733	4.2066	4.6237	2.8892	3.2202	2.2113	2.9031	3.1487	1.1041	1.7850		1.7887	2.2060	3.1052	2.5449
H15	4.2080	4.9062	4.7582	4.3528	4.5891	5.2758	3.5390	4.1948	3.1248	2.8315	2.5516	1.1052	1.7901	1.7887		2.1904	2.5426	3.1072
C16	2.5528	3.4943	2.7567	2.8554	3.7980	4.5310	2.5462	2.7722	2.7737	1.5479	2.1797	1.5471	2.1968	2.2060	2.1904		1.1074	1.1089
H17	2.6871	3.7290	2.9339	2.5416	4.5632	5.3933	3.4839	3.7218	3.8125	2.1645	2.5629	2.1755	2.4950	3.1052	2.5426	1.1074		1.7793
H18	2.8306	3.7830	2.5836	3.2870	4.0870	4.6706	2.7381	2.4978	3.0468	2.1733	3.0858	2.1908	2.5482	2.5449	3.1072	1.1089	1.7793

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	108.887	C1	C10	H11	109.022
C1	C10	C16	111.245	H2	C1	H3	108.788
H2	C1	H4	109.920	H2	C1	C10	108.700
H3	C1	H4	108.508	H3	C1	C10	109.790
H4	C1	C10	111.103	O5	C7	H8	112.518
O5	C7	H9	111.811	O5	C7	C10	106.021
H6	O5	C7	106.669	C7	C10	H11	107.214
C7	C10	C16	111.177	H8	C7	H9	108.141
H8	C7	C10	108.131	H9	C7	C10	110.150
C10	C16	C12	114.055	C10	C16	H17	108.059
C10	C16	H18	108.648	H11	C10	C16	109.191
C12	C16	H17	108.956	C12	C16	H18	110.049
H13	C12	H14	107.849	H13	C12	H15	108.211
H13	C12	C16	110.778	H14	C12	H15	108.119
H14	C12	C16	111.532	H15	C12	C16	110.235
H17	C16	H18	106.810

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.573
2	H	0.225
3	H	0.186
4	H	0.191
5	O	-0.514
6	H	0.332
7	C	-0.163
8	H	0.174
9	H	0.186
10	C	-0.269
11	H	0.213
12	C	-0.600
13	H	0.202
14	H	0.199
15	H	0.203
16	C	-0.391
17	H	0.206
18	H	0.194

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

	x	y	z	Total
	0.266	-1.101	1.101	1.580
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.015	3.250	-2.763
y	3.250	-37.345	-1.621
z	-2.763	-1.621	-39.814

Traceless
	x	y	z
x	-0.435	3.250	-2.763
y	3.250	2.069	-1.621
z	-2.763	-1.621	-1.634

Polar
3z²-r²	-3.269
x²-y²	-1.670
xy	3.250
xz	-2.763
yz	-1.621

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

	x	y	z
x	9.349	0.114	-0.056
y	0.114	8.331	-0.197
z	-0.056	-0.197	7.303

<r²> (average value of r²) Å²

<r²>	217.501
(<r²>)^1/2	14.748

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

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

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