CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-272.942262
Energy at 298.15K	-272.955534
Nuclear repulsion energy	255.496721

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 B3LYP/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3691	3548	3.32
2	A	3154	3032	25.48
3	A	3128	3007	91.45
4	A	3122	3001	66.04
5	A	3113	2992	58.45
6	A	3077	2958	41.34
7	A	3068	2949	71.53
8	A	3044	2926	23.18
9	A	3036	2919	21.36
10	A	3030	2913	47.68
11	A	3022	2905	20.24
12	A	3002	2886	53.43
13	A	1534	1475	9.52
14	A	1531	1472	17.00
15	A	1527	1468	0.04
16	A	1523	1464	11.67
17	A	1518	1459	8.90
18	A	1510	1451	5.50
19	A	1453	1397	2.02
20	A	1438	1382	16.59
21	A	1428	1372	10.54
22	A	1400	1346	0.53
23	A	1371	1318	0.97
24	A	1341	1289	0.37
25	A	1305	1254	5.82
26	A	1265	1216	1.30
27	A	1244	1196	21.67
28	A	1200	1153	2.26
29	A	1171	1126	3.99
30	A	1129	1085	15.19
31	A	1055	1014	0.84
32	A	1051	1011	5.53
33	A	1004	965	106.88
34	A	988	950	7.09
35	A	942	906	1.88
36	A	920	885	0.54
37	A	831	799	6.00
38	A	773	743	9.85
39	A	487	468	6.83
40	A	444	427	1.90
41	A	386	372	1.62
42	A	273	263	13.96
43	A	266	256	101.41
44	A	246	236	54.39
45	A	228	220	3.89
46	A	218	209	0.33
47	A	110	106	5.60
48	A	71	69	5.71

Unscaled Zero Point Vibrational Energy (zpe) 36334.3 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 34928.2 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 B3LYP/SDD

A	B	C
0.16205	0.07373	0.05529

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

Geometric Data calculated at B3LYP/SDD

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.775	1.704	-0.018
H2	-1.820	1.634	-0.339
H3	-0.761	1.966	1.051
H4	-0.294	2.523	-0.569
O5	-2.127	-0.866	-0.246
H6	-2.644	-1.617	0.114
C7	-0.804	-0.795	0.387
H8	-0.906	-0.614	1.472
H9	-0.267	-1.743	0.237
C10	-0.040	0.369	-0.263
H11	-0.022	0.175	-1.347
C12	2.323	-0.744	-0.182
H13	3.362	-0.577	0.131
H14	1.996	-1.694	0.260
H15	2.317	-0.863	-1.274
C16	1.424	0.439	0.245
H17	1.868	1.371	-0.134
H18	1.424	0.526	1.344

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0948	1.1004	1.0983	2.9130	3.8129	2.5320	2.7584	3.4944	1.5446	2.1621	3.9524	4.7275	4.3939	4.2117	2.5516	2.6666	2.8426
H2	1.0948		1.7781	1.7809	2.5208	3.3844	2.7312	3.0274	3.7618	2.1853	2.5255	4.7794	5.6538	5.0985	4.9223	3.5065	3.7025	3.8186
H3	1.1004	1.7781		1.7762	3.4007	4.1540	2.8395	2.6174	3.8295	2.1907	3.0831	4.2867	4.9313	4.6500	4.7844	2.7856	2.9445	2.6333
H4	1.0983	1.7809	1.7762		3.8667	4.8090	3.4905	3.7920	4.3420	2.1909	2.4889	4.2036	4.8445	4.8696	4.3340	2.8214	2.4875	3.2556
O5	2.9130	2.5208	3.4007	3.8667		0.9796	1.4684	2.1219	2.1125	2.4250	2.5935	4.4524	5.5099	4.2357	4.5620	3.8154	4.5801	4.1322
H6	3.8129	3.3844	4.1540	4.8090	0.9796		2.0332	2.4223	2.3829	3.2958	3.4948	5.0513	6.0950	4.6424	5.2061	4.5597	5.4168	4.7591
C7	2.5320	2.7312	2.8395	3.4905	1.4684	2.0332		1.1040	1.1004	1.5364	2.1351	3.1789	4.1798	2.9436	3.5368	2.5511	3.4789	2.7612
H8	2.7584	3.0274	2.6174	3.7920	2.1219	2.4223	1.1040		1.7915	2.1737	3.0573	3.6305	4.4741	3.3255	4.2419	2.8363	3.7701	2.5972
H9	3.4944	3.7618	3.8295	4.3420	2.1125	2.3829	1.1004	1.7915		2.1822	2.4993	2.8077	3.8135	2.2637	3.1204	2.7610	3.7943	3.0391
C10	1.5446	2.1853	2.1907	2.1909	2.4250	3.2958	1.5364	2.1737	2.1822		1.1011	2.6130	3.5532	2.9449	2.8455	1.5518	2.1591	2.1797
H11	2.1621	2.5255	3.0831	2.4889	2.5935	3.4948	2.1351	3.0573	2.4993	1.1011		2.7751	3.7691	3.1853	2.5606	2.1674	2.5448	3.0752
C12	3.9524	4.7794	4.2867	4.2036	4.4524	5.0513	3.1789	3.6305	2.8077	2.6130	2.7751		1.0981	1.0977	1.0988	1.5454	2.1642	2.1794
H13	4.7275	5.6538	4.9313	4.8445	5.5099	6.0950	4.1798	4.4741	3.8135	3.5532	3.7691	1.0981		1.7691	1.7746	2.1909	2.4701	2.5387
H14	4.3939	5.0985	4.6500	4.8696	4.2357	4.6424	2.9436	3.3255	2.2637	2.9449	3.1853	1.0977	1.7691		1.7737	2.2079	3.0931	2.5360
H15	4.2117	4.9223	4.7844	4.3340	4.5620	5.2061	3.5368	4.2419	3.1204	2.8455	2.5606	1.0988	1.7746	1.7737		2.1912	2.5489	3.0958
C16	2.5516	3.5065	2.7856	2.8214	3.8154	4.5597	2.5511	2.8363	2.7610	1.5518	2.1674	1.5454	2.1909	2.2079	2.1912		1.1000	1.1024
H17	2.6666	3.7025	2.9445	2.4875	4.5801	5.4168	3.4789	3.7701	3.7943	2.1591	2.5448	2.1642	2.4701	3.0931	2.5489	1.1000		1.7596
H18	2.8426	3.8186	2.6333	3.2556	4.1322	4.7591	2.7612	2.5972	3.0391	2.1797	3.0752	2.1794	2.5387	2.5360	3.0958	1.1024	1.7596

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	110.534	C1	C10	H11	108.450
C1	C10	C16	110.989	H2	C1	H3	108.192
H2	C1	H4	108.592	H2	C1	C10	110.623
H3	C1	H4	107.765	H3	C1	C10	110.711
H4	C1	C10	110.857	O5	C7	H8	110.349
O5	C7	H9	109.819	O5	C7	C10	107.596
H6	O5	C7	110.724	C7	C10	H11	106.936
C7	C10	C16	111.400	H8	C7	H9	108.721
H8	C7	C10	109.737	H9	C7	C10	110.617
C10	C16	C12	115.062	C10	C16	H17	107.800
C10	C16	H18	109.250	H11	C10	C16	108.376
C12	C16	H17	108.616	C12	C16	H18	109.661
H13	C12	H14	107.357	H13	C12	H15	107.766
H13	C12	C16	110.817	H14	C12	H15	107.714
H14	C12	C16	112.199	H15	C12	C16	110.798
H17	C16	H18	106.055

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	C	-0.677
2	H	0.239
3	H	0.176
4	H	0.190
5	O	-0.498
6	H	0.343
7	C	-0.302
8	H	0.165
9	H	0.187
10	C	0.045
11	H	0.179
12	C	-0.654
13	H	0.199
14	H	0.191
15	H	0.197
16	C	-0.334
17	H	0.182
18	H	0.170

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

	x	y	z	Total
	0.716	-1.167	1.245	1.850
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.223	3.544	-2.943
y	3.544	-36.697	-1.710
z	-2.943	-1.710	-39.554

Traceless
	x	y	z
x	-2.098	3.544	-2.943
y	3.544	3.192	-1.710
z	-2.943	-1.710	-1.094

Polar
3z²-r²	-2.188
x²-y²	-3.527
xy	3.544
xz	-2.943
yz	-1.710

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

	x	y	z
x	9.321	0.053	0.007
y	0.053	8.459	-0.143
z	0.007	-0.143	7.321

<r²> (average value of r²) Å²

<r²>	219.593
(<r²>)^1/2	14.819

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

using model chemistry: B3LYP/SDD

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: B3LYP/SDD

States and conformations

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