CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-272.850411
Energy at 298.15K	-272.863695
Nuclear repulsion energy	258.887354

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3890	3721	34.84
2	A	3157	3020	15.75
3	A	3138	3002	44.88
4	A	3132	2996	38.69
5	A	3123	2987	37.90
6	A	3083	2949	21.34
7	A	3059	2926	99.50
8	A	3053	2921	23.71
9	A	3048	2916	23.93
10	A	3040	2908	22.85
11	A	3033	2901	9.83
12	A	2990	2860	54.50
13	A	1516	1450	3.00
14	A	1507	1442	9.05
15	A	1504	1439	9.27
16	A	1498	1433	9.74
17	A	1492	1427	7.94
18	A	1482	1418	1.75
19	A	1449	1386	2.05
20	A	1411	1350	3.67
21	A	1403	1342	9.74
22	A	1385	1325	0.39
23	A	1358	1299	2.27
24	A	1321	1264	1.83
25	A	1294	1238	7.58
26	A	1269	1214	4.58
27	A	1239	1185	27.66
28	A	1186	1134	2.42
29	A	1171	1120	4.29
30	A	1125	1076	1.75
31	A	1091	1043	98.50
32	A	1056	1010	5.30
33	A	1022	978	17.86
34	A	973	931	5.30
35	A	924	884	1.73
36	A	923	883	1.42
37	A	829	793	4.25
38	A	762	729	5.04
39	A	494	472	7.62
40	A	437	418	1.78
41	A	383	366	2.07
42	A	275	263	4.28
43	A	264	253	86.25
44	A	241	231	33.78
45	A	233	223	5.09
46	A	219	210	2.38
47	A	118	113	4.92
48	A	68	65	4.67

Unscaled Zero Point Vibrational Energy (zpe) 36332.6 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 34755.8 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 B1B95/6-31+G**

A	B	C
0.16628	0.07611	0.05678

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.786	1.677	-0.005
H2	-1.820	1.614	-0.347
H3	-0.797	1.900	1.068
H4	-0.301	2.514	-0.514
O5	-2.089	-0.859	-0.221
H6	-2.560	-1.610	0.152
C7	-0.787	-0.803	0.344
H8	-0.842	-0.661	1.435
H9	-0.247	-1.738	0.150
C10	-0.043	0.372	-0.274
H11	-0.022	0.200	-1.359
C12	2.293	-0.726	-0.160
H13	3.329	-0.547	0.140
H14	1.979	-1.661	0.310
H15	2.285	-0.882	-1.244
C16	1.402	0.448	0.230
H17	1.842	1.373	-0.160
H18	1.393	0.561	1.322

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0913	1.0960	1.0937	2.8589	3.7378	2.5036	2.7462	3.4607	1.5257	2.1439	3.9088	4.6793	4.3458	4.1849	2.5198	2.6503	2.7845
H2	1.0913		1.7698	1.7738	2.4904	3.3446	2.7174	3.0512	3.7360	2.1695	2.5006	4.7360	5.6051	5.0588	4.8872	3.4744	3.6750	3.7710
H3	1.0960	1.7698		1.7684	3.3076	4.0328	2.7978	2.5875	3.7922	2.1692	3.0625	4.2374	4.8859	4.5785	4.7523	2.7649	2.9587	2.5795
H4	1.0937	1.7738	1.7684		3.8290	4.7490	3.4603	3.7650	4.3046	2.1716	2.4793	4.1661	4.7931	4.8286	4.3309	2.7787	2.4540	3.1713
O5	2.8589	2.4904	3.3076	3.8290		0.9614	1.4205	2.0825	2.0742	2.3881	2.5860	4.3845	5.4387	4.1802	4.4921	3.7546	4.5209	4.0648
H6	3.7378	3.3446	4.0328	4.7490	0.9614		1.9579	2.3452	2.3163	3.2314	3.4636	4.9428	5.9841	4.5421	5.0943	4.4652	5.3266	4.6595
C7	2.5036	2.7174	2.7978	3.4603	1.4205	1.9579		1.1016	1.0973	1.5209	2.1186	3.1217	4.1285	2.8961	3.4586	2.5234	3.4493	2.7511
H8	2.7462	3.0512	2.5875	3.7650	2.0825	2.3452	1.1016		1.7787	2.1504	3.0361	3.5178	4.3683	3.1968	4.1230	2.7777	3.7263	2.5496
H9	3.4607	3.7360	3.7922	4.3046	2.0742	2.3163	1.0973	1.7787		2.1618	2.4669	2.7523	3.7695	2.2334	3.0149	2.7401	3.7606	3.0582
C10	1.5257	2.1695	2.1692	2.1716	2.3881	3.2314	1.5209	2.1504	2.1618		1.0985	2.5837	3.5190	2.9261	2.8164	1.5319	2.1376	2.1554
H11	2.1439	2.5006	3.0625	2.4793	2.5860	3.4636	2.1186	3.0361	2.4669	1.0985		2.7668	3.7461	3.2026	2.5512	2.1478	2.5075	3.0531
C12	3.9088	4.7360	4.2374	4.1661	4.3845	4.9428	3.1217	3.5178	2.7523	2.5837	2.7668		1.0932	1.0930	1.0945	1.5254	2.1470	2.1601
H13	4.6793	5.6051	4.8859	4.7931	5.4387	5.9841	4.1285	4.3683	3.7695	3.5190	3.7461	1.0932		1.7589	1.7652	2.1708	2.4464	2.5245
H14	4.3458	5.0588	4.5785	4.8286	4.1802	4.5421	2.8961	3.1968	2.2334	2.9261	3.2026	1.0930	1.7589		1.7653	2.1888	3.0735	2.5114
H15	4.1849	4.8872	4.7523	4.3309	4.4921	5.0943	3.4586	4.1230	3.0149	2.8164	2.5512	1.0945	1.7652	1.7653		2.1731	2.5406	3.0762
C16	2.5198	3.4744	2.7649	2.7787	3.7546	4.4652	2.5234	2.7777	2.7401	1.5319	2.1478	1.5254	2.1708	2.1888	2.1731		1.0958	1.0982
H17	2.6503	3.6750	2.9587	2.4540	4.5209	5.3266	3.4493	3.7263	3.7606	2.1376	2.5075	2.1470	2.4464	3.0735	2.5406	1.0958		1.7489
H18	2.7845	3.7710	2.5795	3.1713	4.0648	4.6595	2.7511	2.5496	3.0582	2.1554	3.0531	2.1601	2.5245	2.5114	3.0762	1.0982	1.7489

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	110.525	C1	C10	H11	108.467
C1	C10	C16	110.998	H2	C1	H3	108.019
H2	C1	H4	108.549	H2	C1	C10	110.906
H3	C1	H4	107.724	H3	C1	C10	110.597
H4	C1	C10	110.930	O5	C7	H8	110.681
O5	C7	H9	110.281	O5	C7	C10	108.510
H6	O5	C7	109.044	C7	C10	H11	106.847
C7	C10	C16	111.493	H8	C7	H9	107.978
H8	C7	C10	109.119	H9	C7	C10	110.266
C10	C16	C12	115.359	C10	C16	H17	107.719
C10	C16	H18	108.952	H11	C10	C16	108.350
C12	C16	H17	108.881	C12	C16	H18	109.764
H13	C12	H14	107.128	H13	C12	H15	107.588
H13	C12	C16	110.910	H14	C12	H15	107.602
H14	C12	C16	112.376	H15	C12	C16	111.013
H17	C16	H18	105.715

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.597
2	H	0.186
3	H	0.151
4	H	0.150
5	O	-0.540
6	H	0.353
7	C	-0.175
8	H	0.134
9	H	0.127
10	C	0.067
11	H	0.159
12	C	-0.598
13	H	0.159
14	H	0.150
15	H	0.160
16	C	-0.188
17	H	0.152
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
	0.621	-1.051	0.999	1.577
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.886	3.283	-2.574
y	3.283	-37.634	-1.679
z	-2.574	-1.679	-40.485

Traceless
	x	y	z
x	-1.826	3.283	-2.574
y	3.283	3.052	-1.679
z	-2.574	-1.679	-1.226

Polar
3z²-r²	-2.451
x²-y²	-3.252
xy	3.283
xz	-2.574
yz	-1.679

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

	x	y	z
x	10.473	-0.154	0.022
y	-0.154	9.696	-0.005
z	0.022	-0.005	8.598

<r²> (average value of r²) Å²

<r²>	214.802
(<r²>)^1/2	14.656

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

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

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