CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-272.924567
Energy at 298.15K	-272.938004
HF Energy	-272.924567
Nuclear repulsion energy	258.403287

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3939	3752	38.80
2	A	3163	3013	17.35
3	A	3144	2995	49.31
4	A	3137	2988	42.01
5	A	3125	2977	44.53
6	A	3093	2947	20.40
7	A	3069	2924	98.47
8	A	3060	2915	11.98
9	A	3054	2909	35.17
10	A	3050	2905	24.02
11	A	3044	2900	13.46
12	A	2998	2855	54.93
13	A	1536	1463	3.28
14	A	1525	1453	9.84
15	A	1514	1442	9.57
16	A	1511	1439	10.64
17	A	1508	1436	5.08
18	A	1500	1429	3.67
19	A	1471	1402	1.30
20	A	1433	1365	4.42
21	A	1423	1355	10.97
22	A	1406	1340	0.41
23	A	1375	1309	2.73
24	A	1344	1280	0.95
25	A	1311	1249	6.39
26	A	1290	1229	8.67
27	A	1257	1198	29.59
28	A	1196	1140	1.97
29	A	1186	1130	5.82
30	A	1139	1085	0.94
31	A	1101	1049	100.94
32	A	1058	1008	2.53
33	A	1037	988	15.74
34	A	984	938	6.13
35	A	944	899	1.55
36	A	927	883	1.41
37	A	837	798	3.24
38	A	779	742	5.71
39	A	504	480	7.34
40	A	453	431	1.53
41	A	401	382	2.32
42	A	281	267	2.37
43	A	262	250	30.25
44	A	244	232	8.08
45	A	238	227	93.43
46	A	212	202	0.88
47	A	123	117	2.54
48	A	86	82	8.30

Unscaled Zero Point Vibrational Energy (zpe) 36635.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 34898.8 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 wB97X-D/cc-pVDZ

A	B	C
0.16442	0.07622	0.05659

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.767	1.698	-0.008
H2	-1.798	1.658	-0.365
H3	-0.787	1.916	1.068
H4	-0.258	2.528	-0.508
O5	-2.102	-0.866	-0.230
H6	-2.584	-1.596	0.168
C7	-0.804	-0.794	0.351
H8	-0.879	-0.642	1.440
H9	-0.273	-1.739	0.176
C10	-0.041	0.375	-0.271
H11	-0.020	0.200	-1.356
C12	2.295	-0.745	-0.163
H13	3.333	-0.573	0.138
H14	1.973	-1.680	0.305
H15	2.284	-0.895	-1.248
C16	1.410	0.439	0.233
H17	1.860	1.360	-0.159
H18	1.405	0.551	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		1.0920	1.0974	1.0949	2.8994	3.7658	2.5181	2.7543	3.4772	1.5318	2.1494	3.9203	4.6892	4.3602	4.1917	2.5259	2.6530	2.7957
H2	1.0920		1.7723	1.7749	2.5464	3.3896	2.7416	3.0651	3.7632	2.1777	2.5043	4.7511	5.6180	5.0803	4.8953	3.4834	3.6761	3.7881
H3	1.0974	1.7723		1.7708	3.3400	4.0468	2.8039	2.5876	3.7975	2.1734	3.0672	4.2539	4.9023	4.5963	4.7640	2.7753	2.9697	2.5956
H4	1.0949	1.7749	1.7708		3.8732	4.7830	3.4749	3.7729	4.3218	2.1771	2.4893	4.1654	4.7886	4.8314	4.3274	2.7736	2.4439	3.1690
O5	2.8994	2.5464	3.3400	3.8732		0.9605	1.4239	2.0813	2.0668	2.4058	2.5964	4.3993	5.4551	4.1892	4.5028	3.7750	4.5448	4.0901
H6	3.7658	3.3896	4.0468	4.7830	0.9605		1.9614	2.3313	2.3161	3.2470	3.4820	4.9644	6.0052	4.5600	5.1185	4.4833	5.3472	4.6763
C7	2.5181	2.7416	2.8039	3.4749	1.4239	1.9614		1.1022	1.0977	1.5281	2.1255	3.1416	4.1479	2.9144	3.4787	2.5368	3.4632	2.7640
H8	2.7543	3.0651	2.5876	3.7729	2.0813	2.3313	1.1022		1.7798	2.1600	3.0443	3.5579	4.4093	3.2399	4.1591	2.8050	3.7509	2.5799
H9	3.4772	3.7632	3.7975	4.3218	2.0668	2.3161	1.0977	1.7798		2.1731	2.4845	2.7746	3.7897	2.2500	3.0462	2.7532	3.7765	3.0630
C10	1.5318	2.1777	2.1734	2.1771	2.4058	3.2470	1.5281	2.1600	2.1731		1.0992	2.5934	3.5289	2.9343	2.8240	1.5376	2.1442	2.1626
H11	2.1494	2.5043	3.0672	2.4893	2.5964	3.4820	2.1255	3.0443	2.4845	1.0992		2.7707	3.7515	3.2039	2.5532	2.1510	2.5123	3.0581
C12	3.9203	4.7511	4.2539	4.1654	4.3993	4.9644	3.1416	3.5579	2.7746	2.5934	2.7707		1.0942	1.0940	1.0956	1.5309	2.1490	2.1656
H13	4.6892	5.6180	4.9023	4.7886	5.4551	6.0052	4.1479	4.4093	3.7897	3.5289	3.7515	1.0942		1.7613	1.7683	2.1755	2.4482	2.5279
H14	4.3602	5.0803	4.5963	4.8314	4.1892	4.5600	2.9144	3.2399	2.2500	2.9343	3.2039	1.0940	1.7613		1.7682	2.1937	3.0764	2.5176
H15	4.1917	4.8953	4.7640	4.3274	4.5028	5.1185	3.4787	4.1591	3.0462	2.8240	2.5532	1.0956	1.7683	1.7682		2.1768	2.5394	3.0809
C16	2.5259	3.4834	2.7753	2.7736	3.7750	4.4833	2.5368	2.8050	2.7532	1.5376	2.1510	1.5309	2.1755	2.1937	2.1768		1.0967	1.0994
H17	2.6530	3.6761	2.9697	2.4439	4.5448	5.3472	3.4632	3.7509	3.7765	2.1442	2.5123	2.1490	2.4482	3.0764	2.5394	1.0967		1.7516
H18	2.7957	3.7881	2.5956	3.1690	4.0901	4.6763	2.7640	2.5799	3.0630	2.1626	3.0581	2.1656	2.5279	2.5176	3.0809	1.0994	1.7516

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	110.766	C1	C10	H11	108.441
C1	C10	C16	110.757	H2	C1	H3	108.093
H2	C1	H4	108.508	H2	C1	C10	111.087
H3	C1	H4	107.747	H3	C1	C10	110.426
H4	C1	C10	110.866	O5	C7	H8	110.311
O5	C7	H9	109.415	O5	C7	C10	109.118
H6	O5	C7	109.146	C7	C10	H11	106.861
C7	C10	C16	111.679	H8	C7	H9	108.004
H8	C7	C10	109.344	H9	C7	C10	110.640
C10	C16	C12	115.379	C10	C16	H17	107.786
C10	C16	H18	109.060	H11	C10	C16	108.170
C12	C16	H17	108.615	C12	C16	H18	109.749
H13	C12	H14	107.198	H13	C12	H15	107.709
H13	C12	C16	110.843	H14	C12	H15	107.714
H14	C12	C16	112.311	H15	C12	C16	110.862
H17	C16	H18	105.807

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.561
2	H	0.185
3	H	0.147
4	H	0.147
5	O	-0.554
6	H	0.358
7	C	-0.154
8	H	0.129
9	H	0.123
10	C	0.034
11	H	0.153
12	C	-0.577
13	H	0.158
14	H	0.147
15	H	0.158
16	C	-0.188
17	H	0.148
18	H	0.148

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

	x	y	z	Total
	0.657	-1.056	1.031	1.616
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.942	3.263	-2.655
y	3.263	-37.536	-1.738
z	-2.655	-1.738	-40.418

Traceless
	x	y	z
x	-1.965	3.263	-2.655
y	3.263	3.144	-1.738
z	-2.655	-1.738	-1.180

Polar
3z²-r²	-2.359
x²-y²	-3.406
xy	3.263
xz	-2.655
yz	-1.738

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

	x	y	z
x	10.297	-0.138	0.021
y	-0.138	9.581	-0.007
z	0.021	-0.007	8.572

<r²> (average value of r²) Å²

<r²>	215.319
(<r²>)^1/2	14.674

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

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

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