CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-272.836765
Energy at 298.15K	-272.850123
Nuclear repulsion energy	258.925369

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3840	3691	32.16
2	A	3163	3040	13.97
3	A	3138	3016	38.81
4	A	3132	3011	34.23
5	A	3125	3003	31.16
6	A	3079	2959	20.97
7	A	3053	2934	37.89
8	A	3047	2928	53.21
9	A	3039	2921	48.49
10	A	3030	2912	5.54
11	A	3019	2902	34.00
12	A	2966	2851	55.62
13	A	1490	1432	3.75
14	A	1479	1422	5.82
15	A	1474	1416	2.90
16	A	1467	1410	11.55
17	A	1462	1405	3.55
18	A	1452	1396	0.91
19	A	1444	1388	3.78
20	A	1398	1344	1.60
21	A	1387	1333	7.18
22	A	1373	1319	0.72
23	A	1350	1298	3.98
24	A	1312	1261	2.79
25	A	1285	1235	14.26
26	A	1265	1216	7.79
27	A	1237	1189	20.02
28	A	1184	1138	3.24
29	A	1164	1119	3.60
30	A	1132	1088	0.57
31	A	1106	1063	87.55
32	A	1065	1023	6.30
33	A	1019	980	14.22
34	A	968	930	4.38
35	A	928	892	1.24
36	A	918	883	1.73
37	A	834	801	4.21
38	A	762	732	4.62
39	A	492	473	6.56
40	A	436	420	1.47
41	A	383	368	1.47
42	A	298	287	4.31
43	A	267	257	49.28
44	A	249	239	44.27
45	A	226	217	1.46
46	A	223	215	6.43
47	A	121	116	3.59
48	A	73	70	3.40

Unscaled Zero Point Vibrational Energy (zpe) 36174.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 34771.0 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 B1B95/cc-pVDZ

A	B	C
0.16678	0.07605	0.05695

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.784	1.672	-0.011
H2	-1.830	1.589	-0.331
H3	-0.776	1.923	1.062
H4	-0.316	2.507	-0.552
O5	-2.080	-0.859	-0.238
H6	-2.569	-1.573	0.186
C7	-0.797	-0.800	0.354
H8	-0.864	-0.644	1.451
H9	-0.244	-1.742	0.189
C10	-0.042	0.366	-0.264
H11	-0.021	0.183	-1.353
C12	2.295	-0.719	-0.170
H13	3.331	-0.553	0.158
H14	1.968	-1.674	0.265
H15	2.310	-0.842	-1.263
C16	1.400	0.442	0.239
H17	1.839	1.381	-0.136
H18	1.391	0.539	1.339

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0968	1.1020	1.0993	2.8525	3.7088	2.4988	2.7404	3.4623	1.5233	2.1445	3.9023	4.6819	4.3411	4.1793	2.5192	2.6421	2.7995
H2	1.0968		1.7783	1.7842	2.4625	3.2882	2.6912	3.0161	3.7257	2.1671	2.5083	4.7301	5.6098	5.0423	4.8910	3.4746	3.6799	3.7769
H3	1.1020	1.7783		1.7769	3.3356	4.0250	2.8128	2.5976	3.8045	2.1723	3.0702	4.2344	4.8805	4.5933	4.7515	2.7577	2.9269	2.5859
H4	1.0993	1.7842	1.7769		3.8131	4.7187	3.4623	3.7737	4.3136	2.1776	2.4756	4.1683	4.8141	4.8335	4.3155	2.7990	2.4670	3.2189
O5	2.8525	2.4625	3.3356	3.8131		0.9634	1.4141	2.0920	2.0813	2.3778	2.5628	4.3784	5.4345	4.1595	4.5084	3.7456	4.5147	4.0605
H6	3.7088	3.2882	4.0250	4.7187	0.9634		1.9401	2.3173	2.3305	3.2163	3.4555	4.9513	5.9875	4.5381	5.1414	4.4511	5.3152	4.6335
C7	2.4988	2.6912	2.8128	3.4623	1.4141	1.9401		1.1093	1.1051	1.5202	2.1173	3.1380	4.1406	2.9013	3.5034	2.5264	3.4557	2.7477
H8	2.7404	3.0161	2.5976	3.7737	2.0920	2.3173	1.1093		1.7836	2.1529	3.0421	3.5513	4.3905	3.2377	4.1805	2.7878	3.7309	2.5487
H9	3.4623	3.7257	3.8045	4.3136	2.0813	2.3305	1.1051	1.7836		2.1654	2.4764	2.7614	3.7680	2.2143	3.0726	2.7340	3.7674	3.0331
C10	1.5233	2.1671	2.1723	2.1776	2.3778	3.2163	1.5202	2.1529	2.1654		1.1045	2.5790	3.5220	2.9121	2.8272	1.5291	2.1409	2.1569
H11	2.1445	2.5083	3.0702	2.4756	2.5628	3.4555	2.1173	3.0421	2.4764	1.1045		2.7535	3.7506	3.1658	2.5487	2.1494	2.5246	3.0603
C12	3.9023	4.7301	4.2344	4.1683	4.3784	4.9513	3.1380	3.5513	2.7614	2.5790	2.7535		1.0990	1.0991	1.1005	1.5222	2.1487	2.1625
H13	4.6819	5.6098	4.8805	4.8141	5.4345	5.9875	4.1406	4.3905	3.7680	3.5220	3.7506	1.0990		1.7681	1.7740	2.1744	2.4605	2.5204
H14	4.3411	5.0423	4.5933	4.8335	4.1595	4.5381	2.9013	3.2377	2.2143	2.9121	3.1658	1.0991	1.7681		1.7728	2.1908	3.0831	2.5264
H15	4.1793	4.8910	4.7515	4.3155	4.5084	5.1414	3.5034	4.1805	3.0726	2.8272	2.5487	1.1005	1.7740	1.7728		2.1759	2.5366	3.0861
C16	2.5192	3.4746	2.7577	2.7990	3.7456	4.4511	2.5264	2.7878	2.7340	1.5291	2.1494	1.5222	2.1744	2.1908	2.1759		1.1017	1.1043
H17	2.6421	3.6799	2.9269	2.4670	4.5147	5.3152	3.4557	3.7309	3.7674	2.1409	2.5246	2.1487	2.4605	3.0831	2.5366	1.1017		1.7558
H18	2.7995	3.7769	2.5859	3.2189	4.0605	4.6335	2.7477	2.5487	3.0331	2.1569	3.0603	2.1625	2.5204	2.5264	3.0861	1.1043	1.7558

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	110.374	C1	C10	H11	108.338
C1	C10	C16	111.241	H2	C1	H3	107.956
H2	C1	H4	108.670	H2	C1	C10	110.553
H3	C1	H4	107.653	H3	C1	C10	110.655
H4	C1	C10	111.238	O5	C7	H8	111.436
O5	C7	H9	110.826	O5	C7	C10	108.203
H6	O5	C7	107.880	C7	C10	H11	106.469
C7	C10	C16	111.893	H8	C7	H9	107.313
H8	C7	C10	108.914	H9	C7	C10	110.136
C10	C16	C12	115.398	C10	C16	H17	107.836
C10	C16	H18	108.913	H11	C10	C16	108.326
C12	C16	H17	108.903	C12	C16	H18	109.823
H13	C12	H14	107.096	H13	C12	H15	107.518
H13	C12	C16	111.079	H14	C12	H15	107.407
H14	C12	C16	112.394	H15	C12	C16	111.104
H17	C16	H18	105.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.010
2	H	0.038
3	H	0.017
4	H	0.021
5	O	-0.266
6	H	0.142
7	C	0.156
8	H	0.003
9	H	0.009
10	C	-0.183
11	H	0.011
12	C	-0.036
13	H	0.027
14	H	0.030
15	H	0.031
16	C	-0.043
17	H	0.018
18	H	0.014

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

	x	y	z	Total
	0.291	-0.983	0.932	1.386
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.343	3.122	-2.377
y	3.122	-37.453	-1.512
z	-2.377	-1.512	-39.810

Traceless
	x	y	z
x	-0.711	3.122	-2.377
y	3.122	2.123	-1.512
z	-2.377	-1.512	-1.412

Polar
3z²-r²	-2.823
x²-y²	-1.889
xy	3.122
xz	-2.377
yz	-1.512

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

	x	y	z
x	9.945	-0.106	-0.055
y	-0.106	9.188	-0.109
z	-0.055	-0.109	8.072

<r²> (average value of r²) Å²

<r²>	214.117
(<r²>)^1/2	14.633

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

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

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