CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-272.911815
Energy at 298.15K	-272.924964
HF Energy	-272.911815
Nuclear repulsion energy	257.405927

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3780	3731	21.87
2	A	3065	3025	22.49
3	A	3044	3005	54.58
4	A	3035	2995	48.83
5	A	3028	2988	41.15
6	A	2988	2949	21.80
7	A	2973	2934	67.32
8	A	2967	2929	73.06
9	A	2962	2924	11.71
10	A	2952	2913	27.68
11	A	2942	2904	7.14
12	A	2901	2864	50.17
13	A	1487	1467	2.16
14	A	1482	1463	6.18
15	A	1478	1459	8.84
16	A	1473	1454	3.98
17	A	1467	1448	6.72
18	A	1457	1438	1.27
19	A	1416	1398	3.26
20	A	1385	1367	3.11
21	A	1375	1357	3.24
22	A	1356	1338	1.28
23	A	1330	1313	2.69
24	A	1303	1286	2.10
25	A	1275	1258	8.74
26	A	1243	1227	2.52
27	A	1222	1206	22.34
28	A	1157	1142	0.83
29	A	1146	1131	2.78
30	A	1096	1082	3.73
31	A	1021	1008	44.43
32	A	1015	1002	6.72
33	A	994	981	65.70
34	A	959	946	3.47
35	A	909	897	0.84
36	A	890	878	0.88
37	A	808	797	3.78
38	A	749	740	5.12
39	A	484	477	6.72
40	A	439	433	1.82
41	A	382	377	1.20
42	A	271	267	3.90
43	A	256	253	8.55
44	A	230	227	16.99
45	A	221	218	57.17
46	A	210	207	16.70
47	A	109	107	4.32
48	A	63	63	4.52

Unscaled Zero Point Vibrational Energy (zpe) 35395.1 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 34935.0 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 B97D3/6-311+G(3df,2p)

A	B	C
0.16219	0.07539	0.05612

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.757	1.708	-0.017
H2	-1.791	1.676	-0.369
H3	-0.771	1.941	1.056
H4	-0.242	2.528	-0.530
O5	-2.107	-0.874	-0.240
H6	-2.574	-1.617	0.156
C7	-0.810	-0.783	0.369
H8	-0.904	-0.602	1.453
H9	-0.264	-1.726	0.228
C10	-0.042	0.375	-0.267
H11	-0.019	0.189	-1.351
C12	2.295	-0.749	-0.175
H13	3.333	-0.587	0.134
H14	1.967	-1.694	0.270
H15	2.288	-0.876	-1.264
C16	1.409	0.429	0.244
H17	1.859	1.359	-0.126
H18	1.400	0.518	1.340

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0924	1.0975	1.0954	2.9224	3.7935	2.5216	2.7426	3.4787	1.5336	2.1527	3.9218	4.6928	4.3681	4.1843	2.5296	2.6415	2.8125
H2	1.0924		1.7722	1.7745	2.5730	3.4257	2.7484	3.0490	3.7769	2.1818	2.5133	4.7553	5.6239	5.0880	4.8940	3.4888	3.6713	3.8000
H3	1.0975	1.7722		1.7713	3.3750	4.0895	2.8099	2.5779	3.7938	2.1756	3.0705	4.2604	4.9073	4.6181	4.7615	2.7745	2.9410	2.6109
H4	1.0954	1.7745	1.7713		3.8901	4.8051	3.4773	3.7641	4.3213	2.1780	2.4887	4.1598	4.7884	4.8318	4.3044	2.7806	2.4379	3.1990
O5	2.9224	2.5730	3.3750	3.8901		0.9632	1.4354	2.0943	2.0835	2.4130	2.5933	4.4037	5.4598	4.1867	4.5122	3.7809	4.5526	4.0898
H6	3.7935	3.4257	4.0895	4.8051	0.9632		1.9630	2.3450	2.3138	3.2493	3.4737	4.9567	5.9960	4.5433	5.1192	4.4792	5.3469	4.6634
C7	2.5216	2.7484	2.8099	3.4773	1.4354	1.9630		1.1035	1.0989	1.5278	2.1281	3.1520	4.1538	2.9242	3.5028	2.5318	3.4578	2.7416
H8	2.7426	3.0490	2.5779	3.7641	2.0943	2.3450	1.1035		1.7815	2.1581	3.0454	3.5926	4.4376	3.2918	4.2009	2.8071	3.7387	2.5642
H9	3.4787	3.7769	3.7938	4.3213	2.0835	2.3138	1.0989	1.7815		2.1704	2.4949	2.7685	3.7739	2.2317	3.0760	2.7289	3.7621	3.0064
C10	1.5336	2.1818	2.1756	2.1780	2.4130	3.2493	1.5278	2.1581	2.1704		1.1000	2.5952	3.5326	2.9338	2.8265	1.5400	2.1454	2.1638
H11	2.1527	2.5133	3.0705	2.4887	2.5933	3.4737	2.1281	3.0454	2.4949	1.1000		2.7596	3.7472	3.1809	2.5421	2.1542	2.5285	3.0594
C12	3.9218	4.7553	4.2604	4.1598	4.4037	4.9567	3.1520	3.5926	2.7685	2.5952	2.7596		1.0952	1.0944	1.0962	1.5324	2.1538	2.1684
H13	4.6928	5.6239	4.9073	4.7884	5.4598	5.9960	4.1538	4.4376	3.7739	3.5326	3.7472	1.0952		1.7628	1.7692	2.1783	2.4558	2.5322
H14	4.3681	5.0880	4.6181	4.8318	4.1867	4.5433	2.9242	3.2918	2.2317	2.9338	3.1809	1.0944	1.7628		1.7679	2.1953	3.0808	2.5214
H15	4.1843	4.8940	4.7615	4.3044	4.5122	5.1192	3.5028	4.2009	3.0760	2.8265	2.5421	1.0962	1.7692	1.7679		2.1791	2.5445	3.0841
C16	2.5296	3.4888	2.7745	2.7806	3.7809	4.4792	2.5318	2.8071	2.7289	1.5400	2.1542	1.5324	2.1783	2.1953	2.1791		1.0973	1.0997
H17	2.6415	3.6713	2.9410	2.4379	4.5526	5.3469	3.4578	3.7387	3.7621	2.1454	2.5285	2.1538	2.4558	3.0808	2.5445	1.0973		1.7520
H18	2.8125	3.8000	2.6109	3.1990	4.0898	4.6634	2.7416	2.5642	3.0064	2.1638	3.0594	2.1684	2.5322	2.5214	3.0841	1.0997	1.7520

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	111.157	C1	C10	H11	108.436
C1	C10	C16	110.655	H2	C1	H3	108.047
H2	C1	H4	108.395	H2	C1	C10	111.394
H3	C1	H4	107.656	H3	C1	C10	110.416
H4	C1	C10	110.804	O5	C7	H8	110.558
O5	C7	H9	109.447	O5	C7	C10	109.657
H6	O5	C7	108.679	C7	C10	H11	106.885
C7	C10	C16	111.549	H8	C7	H9	107.628
H8	C7	C10	109.148	H9	C7	C10	110.380
C10	C16	C12	115.472	C10	C16	H17	107.758
C10	C16	H18	108.914	H11	C10	C16	107.984
C12	C16	H17	108.706	C12	C16	H18	109.825
H13	C12	H14	107.197	H13	C12	H15	107.653
H13	C12	C16	110.970	H14	C12	H15	107.616
H14	C12	C16	112.302	H15	C12	C16	110.889
H17	C16	H18	105.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.345
2	H	0.126
3	H	0.123
4	H	0.120
5	O	-0.596
6	H	0.209
7	C	0.111
8	H	0.110
9	H	0.100
10	C	-0.222
11	H	0.108
12	C	-0.445
13	H	0.110
14	H	0.123
15	H	0.122
16	C	0.022
17	H	0.100
18	H	0.123

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

	x	y	z	Total
	0.589	-0.875	0.954	1.422
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.180	2.956	-2.466
y	2.956	-38.256	-1.632
z	-2.466	-1.632	-40.598

Traceless
	x	y	z
x	-1.753	2.956	-2.466
y	2.956	2.633	-1.632
z	-2.466	-1.632	-0.880

Polar
3z²-r²	-1.760
x²-y²	-2.925
xy	2.956
xz	-2.466
yz	-1.632

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>	217.369
(<r²>)^1/2	14.743

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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