CCCBDB calculation results Page

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

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-272.996733
Energy at 298.15K	-273.010175
HF Energy	-272.996733
Nuclear repulsion energy	258.975451

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3922	3746	33.61
2	A	3154	3012	16.71
3	A	3136	2994	47.56
4	A	3128	2988	39.98
5	A	3115	2975	42.73
6	A	3086	2948	16.81
7	A	3061	2924	102.53
8	A	3056	2919	9.59
9	A	3048	2911	17.57
10	A	3045	2908	21.03
11	A	3040	2904	12.23
12	A	2989	2855	50.25
13	A	1535	1466	3.21
14	A	1524	1455	8.83
15	A	1511	1443	8.22
16	A	1508	1440	10.47
17	A	1505	1437	4.77
18	A	1497	1430	2.50
19	A	1471	1405	1.15
20	A	1431	1366	3.69
21	A	1420	1356	10.34
22	A	1408	1344	0.43
23	A	1377	1315	2.60
24	A	1348	1287	0.93
25	A	1314	1255	8.72
26	A	1294	1236	6.46
27	A	1264	1207	27.01
28	A	1198	1144	1.82
29	A	1187	1134	5.62
30	A	1141	1090	1.56
31	A	1094	1045	92.72
32	A	1057	1010	1.94
33	A	1038	991	18.25
34	A	988	943	5.95
35	A	947	905	1.46
36	A	926	885	1.40
37	A	838	801	3.12
38	A	781	746	5.55
39	A	505	483	7.15
40	A	452	432	1.52
41	A	400	382	2.22
42	A	281	268	2.46
43	A	263	251	34.77
44	A	243	232	2.18
45	A	239	228	85.62
46	A	212	202	0.21
47	A	123	117	2.28
48	A	85	82	6.78

Unscaled Zero Point Vibrational Energy (zpe) 36592.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 34945.6 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 wB97X-D/TZVP

A	B	C
0.16480	0.07659	0.05684

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.762	1.697	-0.008
H2	-1.791	1.659	-0.362
H3	-0.779	1.913	1.065
H4	-0.252	2.524	-0.506
O5	-2.096	-0.868	-0.230
H6	-2.568	-1.595	0.177
C7	-0.800	-0.789	0.351
H8	-0.873	-0.633	1.437
H9	-0.264	-1.729	0.181
C10	-0.041	0.376	-0.272
H11	-0.019	0.201	-1.353
C12	2.283	-0.747	-0.162
H13	3.319	-0.581	0.138
H14	1.955	-1.677	0.305
H15	2.271	-0.897	-1.245
C16	1.406	0.438	0.231
H17	1.857	1.354	-0.161
H18	1.400	0.550	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		1.0890	1.0945	1.0921	2.8995	3.7596	2.5118	2.7433	3.4666	1.5275	2.1452	3.9075	4.6758	4.3430	4.1775	2.5175	2.6453	2.7851
H2	1.0890		1.7680	1.7706	2.5489	3.3893	2.7356	3.0550	3.7556	2.1716	2.5001	4.7359	5.6018	5.0605	4.8792	3.4726	3.6658	3.7748
H3	1.0945	1.7680		1.7665	3.3386	4.0373	2.7949	2.5744	3.7829	2.1667	3.0594	4.2380	4.8860	4.5761	4.7466	2.7644	2.9601	2.5831
H4	1.0921	1.7706	1.7665		3.8705	4.7748	3.4659	3.7587	4.3081	2.1712	2.4842	4.1533	4.7765	4.8147	4.3143	2.7648	2.4368	3.1578
O5	2.8995	2.5489	3.3386	3.8705		0.9578	1.4223	2.0812	2.0656	2.4025	2.5922	4.3817	5.4355	4.1662	4.4832	3.7658	4.5352	4.0795
H6	3.7596	3.3893	4.0373	4.7748	0.9578		1.9507	2.3215	2.3079	3.2362	3.4736	4.9366	5.9741	4.5261	5.0912	4.4641	5.3285	4.6540
C7	2.5118	2.7356	2.7949	3.4659	1.4223	1.9507		1.0998	1.0954	1.5237	2.1202	3.1265	4.1304	2.8957	3.4625	2.5272	3.4519	2.7527
H8	2.7433	3.0550	2.5744	3.7587	2.0812	2.3215	1.0998		1.7751	2.1518	3.0350	3.5404	4.3891	3.2205	4.1406	2.7915	3.7353	2.5649
H9	3.4666	3.7556	3.7829	4.3081	2.0656	2.3079	1.0954	1.7751		2.1644	2.4771	2.7515	3.7629	2.2236	3.0247	2.7362	3.7575	3.0436
C10	1.5275	2.1716	2.1667	2.1712	2.4025	3.2362	1.5237	2.1518	2.1644		1.0959	2.5839	3.5180	2.9212	2.8126	1.5330	2.1381	2.1558
H11	2.1452	2.5001	3.0594	2.4842	2.5922	3.4736	2.1202	3.0350	2.4771	1.0959		2.7596	3.7387	3.1895	2.5409	2.1439	2.5041	3.0482
C12	3.9075	4.7359	4.2380	4.1533	4.3817	4.9366	3.1265	3.5404	2.7515	2.5839	2.7596		1.0914	1.0912	1.0927	1.5267	2.1440	2.1599
H13	4.6758	5.6018	4.8860	4.7765	5.4355	5.9741	4.1304	4.3891	3.7629	3.5180	3.7387	1.0914		1.7574	1.7643	2.1702	2.4438	2.5222
H14	4.3430	5.0605	4.5761	4.8147	4.1662	4.5261	2.8957	3.2205	2.2236	2.9212	3.1895	1.0912	1.7574		1.7637	2.1867	3.0681	2.5099
H15	4.1775	4.8792	4.7466	4.3143	4.4832	5.0912	3.4625	4.1406	3.0247	2.8126	2.5409	1.0927	1.7643	1.7637		2.1702	2.5323	3.0721
C16	2.5175	3.4726	2.7644	2.7648	3.7658	4.4641	2.5272	2.7915	2.7362	1.5330	2.1439	1.5267	2.1702	2.1867	2.1702		1.0936	1.0962
H17	2.6453	3.6658	2.9601	2.4368	4.5352	5.3285	3.4519	3.7353	3.7575	2.1381	2.5041	2.1440	2.4438	3.0681	2.5323	1.0936		1.7474
H18	2.7851	3.7748	2.5831	3.1578	4.0795	4.6540	2.7527	2.5649	3.0436	2.1558	3.0482	2.1599	2.5222	2.5099	3.0721	1.0962	1.7474

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	110.814	C1	C10	H11	108.591
C1	C10	C16	110.687	H2	C1	H3	108.130
H2	C1	H4	108.538	H2	C1	C10	111.080
H3	C1	H4	107.774	H3	C1	C10	110.351
H4	C1	C10	110.859	O5	C7	H8	110.563
O5	C7	H9	109.578	O5	C7	C10	109.230
H6	O5	C7	108.508	C7	C10	H11	106.930
C7	C10	C16	111.541	H8	C7	H9	107.927
H8	C7	C10	109.138	H9	C7	C10	110.394
C10	C16	C12	115.237	C10	C16	H17	107.806
C10	C16	H18	109.028	H11	C10	C16	108.123
C12	C16	H17	108.689	C12	C16	H18	109.778
H13	C12	H14	107.260	H13	C12	H15	107.760
H13	C12	C16	110.878	H14	C12	H15	107.723
H14	C12	C16	112.224	H15	C12	C16	110.801
H17	C16	H18	105.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.384
2	H	0.156
3	H	0.102
4	H	0.120
5	O	-0.373
6	H	0.269
7	C	-0.163
8	H	0.097
9	H	0.114
10	C	-0.056
11	H	0.125
12	C	-0.393
13	H	0.130
14	H	0.119
15	H	0.118
16	C	-0.215
17	H	0.124
18	H	0.109

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

	x	y	z	Total
	0.561	-1.034	1.017	1.555
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.524	3.240	-2.619
y	3.240	-37.548	-1.708
z	-2.619	-1.708	-40.208

Traceless
	x	y	z
x	-1.645	3.240	-2.619
y	3.240	2.817	-1.708
z	-2.619	-1.708	-1.172

Polar
3z²-r²	-2.344
x²-y²	-2.975
xy	3.240
xz	-2.619
yz	-1.708

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

	x	y	z
x	10.377	-0.134	-0.022
y	-0.134	9.664	-0.056
z	-0.022	-0.056	8.647

<r²> (average value of r²) Å²

<r²>	214.347
(<r²>)^1/2	14.641

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

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