CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-51.387944
Energy at 298.15K	-51.401227
Nuclear repulsion energy	146.947177

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3571	3.26
2	A	3101	3022	28.49
3	A	3071	2993	96.38
4	A	3064	2986	75.53
5	A	3055	2977	62.17
6	A	3021	2944	72.14
7	A	3012	2936	44.84
8	A	2986	2909	34.60
9	A	2982	2906	25.99
10	A	2976	2900	49.90
11	A	2966	2890	19.60
12	A	2947	2872	51.78
13	A	1533	1494	6.47
14	A	1529	1490	10.18
15	A	1528	1489	4.53
16	A	1523	1484	6.88
17	A	1517	1479	6.80
18	A	1509	1470	3.96
19	A	1440	1403	2.79
20	A	1432	1395	8.78
21	A	1419	1383	5.97
22	A	1391	1355	1.23
23	A	1362	1327	1.43
24	A	1333	1299	0.78
25	A	1298	1265	5.20
26	A	1254	1222	1.58
27	A	1230	1199	22.83
28	A	1188	1158	1.86
29	A	1162	1132	4.31
30	A	1114	1086	15.94
31	A	1040	1014	4.46
32	A	1038	1012	6.88
33	A	997	972	101.78
34	A	980	955	3.66
35	A	928	905	1.50
36	A	908	885	0.28
37	A	822	801	4.95
38	A	765	745	7.04
39	A	481	469	7.96
40	A	438	427	1.92
41	A	382	372	2.01
42	A	268	261	14.71
43	A	263	256	88.86
44	A	244	237	55.45
45	A	223	218	1.93
46	A	219	213	2.34
47	A	108	105	6.05
48	A	70	68	4.99

Unscaled Zero Point Vibrational Energy (zpe) 35889.1 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 34974.0 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 B3LYP/CEP-121G

A	B	C
0.16042	0.07288	0.05467

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.779	1.720	-0.024
H2	-1.822	1.650	-0.352
H3	-0.772	1.982	1.046
H4	-0.291	2.537	-0.573
O5	-2.137	-0.869	-0.264
H6	-2.655	-1.615	0.104
C7	-0.812	-0.793	0.384
H8	-0.929	-0.611	1.468
H9	-0.277	-1.744	0.241
C10	-0.040	0.376	-0.265
H11	-0.019	0.180	-1.349
C12	2.339	-0.739	-0.181
H13	3.377	-0.568	0.137
H14	2.016	-1.693	0.258
H15	2.338	-0.856	-1.274
C16	1.432	0.445	0.249
H17	1.873	1.381	-0.127
H18	1.429	0.531	1.349

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0949	1.1013	1.0990	2.9328	3.8277	2.5461	2.7714	3.5104	1.5525	2.1693	3.9745	4.7473	4.4201	4.2330	2.5667	2.6758	2.8597
H2	1.0949		1.7796	1.7822	2.5403	3.4004	2.7445	3.0371	3.7765	2.1920	2.5306	4.8012	5.6734	5.1257	4.9432	3.5211	3.7110	3.8364
H3	1.1013	1.7796		1.7774	3.4216	4.1676	2.8535	2.6324	3.8446	2.1986	3.0906	4.3117	4.9545	4.6796	4.8075	2.8022	2.9550	2.6542
H4	1.0990	1.7822	1.7774		3.8862	4.8250	3.5041	3.8057	4.3582	2.1973	2.4966	4.2199	4.8584	4.8892	4.3498	2.8321	2.4939	3.2682
O5	2.9328	2.5403	3.4216	3.8862		0.9796	1.4769	2.1269	2.1172	2.4387	2.6008	4.4792	5.5371	4.2659	4.5880	3.8377	4.6001	4.1573
H6	3.8277	3.4004	4.1676	4.8250	0.9796		2.0365	2.4171	2.3851	3.3067	3.5041	5.0780	6.1219	4.6735	5.2347	4.5785	5.4337	4.7785
C7	2.5461	2.7445	2.8535	3.5041	1.4769	2.0365		1.1047	1.1009	1.5443	2.1405	3.2023	4.2028	2.9704	3.5608	2.5667	3.4927	2.7768
H8	2.7714	3.0371	2.6324	3.8057	2.1269	2.4171	1.1047		1.7928	2.1835	3.0643	3.6629	4.5076	3.3625	4.2723	2.8592	3.7900	2.6234
H9	3.5104	3.7765	3.8446	4.3582	2.1172	2.3851	1.1009	1.7928		2.1928	2.5098	2.8343	3.8401	2.2933	3.1501	2.7775	3.8112	3.0525
C10	1.5525	2.1920	2.1986	2.1973	2.4387	3.3067	1.5443	2.1835	2.1928		1.1021	2.6291	3.5680	2.9630	2.8623	1.5608	2.1654	2.1887
H11	2.1693	2.5306	3.0906	2.4966	2.6008	3.5041	2.1405	3.0643	2.5098	1.1021		2.7880	3.7820	3.1986	2.5762	2.1754	2.5529	3.0831
C12	3.9745	4.8012	4.3117	4.2199	4.4792	5.0780	3.2023	3.6629	2.8343	2.6291	2.7880		1.0987	1.0984	1.0995	1.5530	2.1715	2.1869
H13	4.7473	5.6734	4.9545	4.8584	5.5371	6.1219	4.2028	4.5076	3.8401	3.5680	3.7820	1.0987		1.7700	1.7755	2.1965	2.4762	2.5441
H14	4.4201	5.1257	4.6796	4.8892	4.2659	4.6735	2.9704	3.3625	2.2933	2.9630	3.1986	1.0984	1.7700		1.7748	2.2165	3.1011	2.5458
H15	4.2330	4.9432	4.8075	4.3498	4.5880	5.2347	3.5608	4.2723	3.1501	2.8623	2.5762	1.0995	1.7755	1.7748		2.1993	2.5569	3.1036
C16	2.5667	3.5211	2.8022	2.8321	3.8377	4.5785	2.5667	2.8592	2.7775	1.5608	2.1754	1.5530	2.1965	2.2165	2.1993		1.1007	1.1033
H17	2.6758	3.7110	2.9550	2.4939	4.6001	5.4337	3.4927	3.7900	3.8112	2.1654	2.5529	2.1715	2.4762	3.1011	2.5569	1.1007		1.7602
H18	2.8597	3.8364	2.6542	3.2682	4.1573	4.7785	2.7768	2.6234	3.0525	2.1887	3.0831	2.1869	2.5441	2.5458	3.1036	1.1033	1.7602

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	110.601	C1	C10	H11	108.413
C1	C10	C16	111.060	H2	C1	H3	108.244
H2	C1	H4	108.650	H2	C1	C10	110.589
H3	C1	H4	107.761	H3	C1	C10	110.733
H4	C1	C10	110.768	O5	C7	H8	110.111
O5	C7	H9	109.573	O5	C7	C10	107.622
H6	O5	C7	110.353	C7	C10	H11	106.769
C7	C10	C16	111.505	H8	C7	H9	108.743
H8	C7	C10	109.914	H9	C7	C10	110.872
C10	C16	C12	115.207	C10	C16	H17	107.639
C10	C16	H18	109.279	H11	C10	C16	108.322
C12	C16	H17	108.627	C12	C16	H18	109.670
H13	C12	H14	107.341	H13	C12	H15	107.746
H13	C12	C16	110.692	H14	C12	H15	107.705
H14	C12	C16	112.303	H15	C12	C16	110.860
H17	C16	H18	106.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.512
2	H	0.181
3	H	0.126
4	H	0.139
5	O	-0.479
6	H	0.331
7	C	-0.208
8	H	0.113
9	H	0.132
10	C	0.094
11	H	0.122
12	C	-0.492
13	H	0.146
14	H	0.138
15	H	0.146
16	C	-0.231
17	H	0.136
18	H	0.118

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

	x	y	z	Total
	0.673	-1.177	1.251	1.845
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.059	3.527	-3.075
y	3.527	-37.648	-1.770
z	-3.075	-1.770	-40.786

Traceless
	x	y	z
x	-1.842	3.527	-3.075
y	3.527	3.275	-1.770
z	-3.075	-1.770	-1.433

Polar
3z²-r²	-2.866
x²-y²	-3.412
xy	3.527
xz	-3.075
yz	-1.770

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

	x	y	z
x	10.392	0.027	0.029
y	0.027	9.524	-0.117
z	0.029	-0.117	8.526

<r²> (average value of r²) Å²

<r²>	184.404
(<r²>)^1/2	13.580

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

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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