CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-271.294105
Energy at 298.15K	-271.307799
HF Energy	-271.294105
Nuclear repulsion energy	259.248028

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4187	3795	61.87
2	A	3249	2945	29.52
3	A	3225	2923	82.80
4	A	3212	2911	77.61
5	A	3206	2906	58.86
6	A	3183	2885	70.17
7	A	3174	2877	31.67
8	A	3158	2863	12.15
9	A	3156	2860	83.45
10	A	3147	2852	11.38
11	A	3138	2844	7.91
12	A	3122	2829	36.70
13	A	1650	1495	2.90
14	A	1628	1476	6.28
15	A	1623	1471	8.52
16	A	1618	1466	3.86
17	A	1614	1463	3.34
18	A	1605	1455	1.62
19	A	1587	1439	3.85
20	A	1541	1397	1.46
21	A	1535	1391	4.72
22	A	1517	1375	0.67
23	A	1485	1346	4.80
24	A	1446	1311	1.63
25	A	1413	1280	10.07
26	A	1382	1253	5.26
27	A	1347	1221	51.67
28	A	1277	1157	0.35
29	A	1276	1156	8.34
30	A	1208	1095	2.97
31	A	1171	1062	108.54
32	A	1105	1001	0.59
33	A	1100	997	7.49
34	A	1049	951	3.40
35	A	1001	908	1.10
36	A	968	878	0.48
37	A	880	798	3.46
38	A	815	739	4.19
39	A	527	478	8.01
40	A	475	430	1.42
41	A	413	375	1.35
42	A	298	270	4.18
43	A	283	256	26.56
44	A	256	232	89.16
45	A	240	217	4.15
46	A	232	211	1.21
47	A	122	110	4.33
48	A	69	63	4.17

Unscaled Zero Point Vibrational Energy (zpe) 38455.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 34855.8 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/Def2TZVPP

A	B	C
0.16485	0.07590	0.05665

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.742	1.705	-0.013
H2	-1.760	1.690	-0.372
H3	-0.764	1.933	1.048
H4	-0.219	2.513	-0.511
O5	-2.109	-0.856	-0.229
H6	-2.594	-1.563	0.152
C7	-0.827	-0.788	0.349
H8	-0.916	-0.648	1.424
H9	-0.323	-1.730	0.179
C10	-0.041	0.369	-0.265
H11	-0.016	0.199	-1.338
C12	2.301	-0.748	-0.168
H13	3.323	-0.577	0.149
H14	1.985	-1.686	0.269
H15	2.309	-0.872	-1.245
C16	1.407	0.419	0.243
H17	1.857	1.335	-0.127
H18	1.403	0.511	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		1.0792	1.0860	1.0837	2.9113	3.7598	2.5202	2.7621	3.4661	1.5293	2.1334	3.9119	4.6647	4.3609	4.1791	2.5171	2.6272	2.7966
H2	1.0792		1.7517	1.7523	2.5743	3.3990	2.7440	3.0663	3.7508	2.1701	2.4896	4.7411	5.5899	5.0829	4.8866	3.4670	3.6418	3.7786
H3	1.0860	1.7517		1.7504	3.3503	4.0470	2.8104	2.6127	3.7912	2.1666	3.0437	4.2503	4.8801	4.6116	4.7510	2.7663	2.9337	2.6068
H4	1.0837	1.7523	1.7504		3.8737	4.7638	3.4645	3.7706	4.3003	2.1653	2.4661	4.1356	4.7464	4.8062	4.2878	2.7557	2.4170	3.1645
O5	2.9113	2.5743	3.3503	3.8737		0.9377	1.4085	2.0494	2.0306	2.4040	2.5934	4.4125	5.4529	4.2076	4.5337	3.7703	4.5320	4.0776
H6	3.7598	3.3990	4.0470	4.7638	0.9377		1.9399	2.2961	2.2776	3.2283	3.4597	4.9729	5.9987	4.5825	5.1447	4.4661	5.3180	4.6537
C7	2.5202	2.7440	2.8104	3.4645	1.4085	1.9399		1.0878	1.0822	1.5267	2.1155	3.1705	4.1599	2.9531	3.5184	2.5411	3.4540	2.7595
H8	2.7621	3.0663	2.6127	3.7706	2.0494	2.2961	1.0878		1.7528	2.1561	3.0254	3.5906	4.4269	3.2905	4.1918	2.8154	3.7443	2.5938
H9	3.4661	3.7508	3.7912	4.3003	2.0306	2.2776	1.0822	1.7528		2.1641	2.4735	2.8232	3.8240	2.3102	3.1131	2.7600	3.7733	3.0526
C10	1.5293	2.1701	2.1666	2.1653	2.4040	3.2283	1.5267	2.1561	2.1641		1.0870	2.5972	3.5194	2.9354	2.8328	1.5357	2.1339	2.1540
H11	2.1334	2.4896	3.0437	2.4661	2.5934	3.4597	2.1155	3.0254	2.4735	1.0870		2.7632	3.7367	3.1845	2.5611	2.1387	2.5026	3.0352
C12	3.9119	4.7411	4.2503	4.1356	4.4125	4.9729	3.1705	3.5906	2.8232	2.5972	2.7632		1.0834	1.0820	1.0845	1.5273	2.1302	2.1511
H13	4.6647	5.5899	4.8801	4.7464	5.4529	5.9987	4.1599	4.4269	3.8240	3.5194	3.7367	1.0834		1.7419	1.7491	2.1620	2.4254	2.5018
H14	4.3609	5.0829	4.6116	4.8062	4.2076	4.5825	2.9531	3.2905	2.3102	2.9354	3.1845	1.0820	1.7419		1.7497	2.1839	3.0495	2.5072
H15	4.1791	4.8866	4.7510	4.2878	4.5337	5.1447	3.5184	4.1918	3.1131	2.8328	2.5611	1.0845	1.7491	1.7497		2.1673	2.5147	3.0577
C16	2.5171	3.4670	2.7663	2.7557	3.7703	4.4661	2.5411	2.8154	2.7600	1.5357	2.1387	1.5273	2.1620	2.1839	2.1673		1.0849	1.0874
H17	2.6272	3.6418	2.9337	2.4170	4.5320	5.3180	3.4540	3.7443	3.7733	2.1339	2.5026	2.1302	2.4254	3.0495	2.5147	1.0849		1.7315
H18	2.7966	3.7786	2.6068	3.1645	4.0776	4.6537	2.7595	2.5938	3.0526	2.1540	3.0352	2.1511	2.5018	2.5072	3.0577	1.0874	1.7315

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	111.105	C1	C10	H11	108.063
C1	C10	C16	110.413	H2	C1	H3	107.998
H2	C1	H4	108.226	H2	C1	C10	111.425
H3	C1	H4	107.555	H3	C1	C10	110.727
H4	C1	C10	110.769	O5	C7	H8	109.695
O5	C7	H9	108.518	O5	C7	C10	109.906
H6	O5	C7	109.919	C7	C10	H11	106.865
C7	C10	C16	112.152	H8	C7	H9	107.750
H8	C7	C10	109.979	H9	C7	C10	110.950
C10	C16	C12	115.977	C10	C16	H17	107.798
C10	C16	H18	109.207	H11	C10	C16	108.045
C12	C16	H17	108.082	C12	C16	H18	109.563
H13	C12	H14	107.105	H13	C12	H15	107.575
H13	C12	C16	110.665	H14	C12	H15	107.726
H14	C12	C16	112.525	H15	C12	C16	111.023
H17	C16	H18	105.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.219
2	H	0.087
3	H	0.041
4	H	0.054
5	O	-0.414
6	H	0.191
7	C	0.086
8	H	0.034
9	H	0.046
10	C	0.130
11	H	-0.000
12	C	-0.193
13	H	0.062
14	H	0.043
15	H	0.051
16	C	-0.076
17	H	0.047
18	H	0.029

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

	x	y	z	Total
	0.510	-0.985	1.032	1.515
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.739	3.211	-2.569
y	3.211	-37.906	-1.619
z	-2.569	-1.619	-40.244

Traceless
	x	y	z
x	-1.665	3.211	-2.569
y	3.211	2.585	-1.619
z	-2.569	-1.619	-0.921

Polar
3z²-r²	-1.841
x²-y²	-2.833
xy	3.211
xz	-2.569
yz	-1.619

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

	x	y	z
x	10.051	-0.156	-0.017
y	-0.156	9.342	-0.045
z	-0.017	-0.045	8.291

<r²> (average value of r²) Å²

<r²>	215.300
(<r²>)^1/2	14.673

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

using model chemistry: HF/Def2TZVPP

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/Def2TZVPP

States and conformations

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