CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-272.908851
Energy at 298.15K	-272.922010
Nuclear repulsion energy	255.451955

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 BLYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3693	3679	13.62
2	A	3039	3027	21.12
3	A	3016	3004	60.50
4	A	3007	2995	51.93
5	A	3001	2989	41.09
6	A	2961	2949	22.74
7	A	2954	2942	44.36
8	A	2947	2936	61.17
9	A	2934	2923	40.11
10	A	2924	2913	14.71
11	A	2916	2904	30.05
12	A	2872	2861	51.94
13	A	1481	1475	1.61
14	A	1477	1471	6.52
15	A	1474	1468	6.97
16	A	1468	1463	5.45
17	A	1462	1456	6.78
18	A	1452	1446	1.52
19	A	1410	1405	2.35
20	A	1379	1373	3.36
21	A	1367	1361	4.97
22	A	1349	1343	1.27
23	A	1324	1318	2.51
24	A	1297	1292	2.01
25	A	1269	1264	11.06
26	A	1234	1229	6.29
27	A	1216	1212	23.53
28	A	1145	1141	0.91
29	A	1134	1130	3.69
30	A	1087	1083	4.97
31	A	1003	1000	14.93
32	A	997	993	0.08
33	A	980	977	83.09
34	A	954	950	3.75
35	A	905	901	1.02
36	A	877	874	1.14
37	A	799	796	3.86
38	A	744	741	6.02
39	A	477	475	6.80
40	A	432	430	1.51
41	A	377	375	1.60
42	A	270	269	4.40
43	A	257	256	11.27
44	A	235	234	71.67
45	A	223	222	0.54
46	A	216	215	17.27
47	A	113	113	4.29
48	A	79	79	3.56

Unscaled Zero Point Vibrational Energy (zpe) 35112.6 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 34975.6 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 BLYP/6-311G**

A	B	C
0.16134	0.07359	0.05517

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

Geometric Data calculated at BLYP/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.776	1.711	-0.022
H2	-1.822	1.640	-0.344
H3	-0.765	1.981	1.047
H4	-0.293	2.526	-0.579
O5	-2.119	-0.876	-0.258
H6	-2.614	-1.589	0.179
C7	-0.823	-0.796	0.383
H8	-0.931	-0.613	1.471
H9	-0.273	-1.744	0.249
C10	-0.044	0.369	-0.255
H11	-0.022	0.172	-1.342
C12	2.332	-0.738	-0.186
H13	3.366	-0.576	0.151
H14	2.002	-1.702	0.226
H15	2.350	-0.833	-1.283
C16	1.423	0.432	0.253
H17	1.864	1.374	-0.108
H18	1.420	0.506	1.355

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0970	1.1025	1.1001	2.9237	3.7820	2.5391	2.7659	3.5018	1.5462	2.1628	3.9598	4.7347	4.4075	4.2231	2.5585	2.6630	2.8583
H2	1.0970		1.7800	1.7833	2.5349	3.3653	2.7313	3.0275	3.7691	2.1879	2.5278	4.7891	5.6637	5.1109	4.9404	3.5139	3.7035	3.8323
H3	1.1025	1.7800		1.7791	3.4202	4.1130	2.8560	2.6339	3.8419	2.1947	3.0874	4.3020	4.9411	4.6800	4.8017	2.7964	2.9357	2.6548
H4	1.1001	1.7833	1.7791		3.8748	4.7852	3.4990	3.8034	4.3505	2.1959	2.4893	4.2070	4.8527	4.8782	4.3322	2.8327	2.4902	3.2800
O5	2.9237	2.5349	3.4202	3.8748		0.9715	1.4476	2.1140	2.1016	2.4199	2.5828	4.4532	5.5084	4.2305	4.5851	3.8097	4.5771	4.1272
H6	3.7820	3.3653	4.1130	4.7852	0.9715		1.9695	2.3359	2.3472	3.2601	3.4833	5.0318	6.0657	4.6178	5.2298	4.5150	5.3776	4.6954
C7	2.5391	2.7313	2.8560	3.4990	1.4476	1.9695		1.1087	1.1045	1.5398	2.1339	3.2060	4.2013	2.9709	3.5837	2.5625	3.4888	2.7697
H8	2.7659	3.0275	2.6339	3.8034	2.1140	2.3359	1.1087		1.7903	2.1750	3.0586	3.6610	4.4951	3.3668	4.2887	2.8481	3.7755	2.6058
H9	3.5018	3.7691	3.8419	4.3505	2.1016	2.3472	1.1045	1.7903		2.1848	2.5038	2.8264	3.8237	2.2757	3.1715	2.7590	3.7979	3.0258
C10	1.5462	2.1879	2.1947	2.1959	2.4199	3.2601	1.5398	2.1750	2.1848		1.1046	2.6215	3.5617	2.9507	2.8690	1.5534	2.1616	2.1807
H11	2.1628	2.5278	3.0874	2.4893	2.5828	3.4833	2.1339	3.0586	2.5038	1.1046		2.7760	3.7778	3.1734	2.5774	2.1681	2.5543	3.0769
C12	3.9598	4.7891	4.3020	4.2070	4.4532	5.0318	3.2060	3.6610	2.8264	2.6215	2.7760		1.1000	1.0994	1.1009	1.5451	2.1649	2.1805
H13	4.7347	5.6637	4.9411	4.8527	5.5084	6.0657	4.2013	4.4951	3.8237	3.5617	3.7778	1.1000		1.7707	1.7760	2.1917	2.4756	2.5317
H14	4.4075	5.1109	4.6800	4.8782	4.2305	4.6178	2.9709	3.3668	2.2757	2.9507	3.1734	1.0994	1.7707		1.7755	2.2114	3.0980	2.5477
H15	4.2231	4.9404	4.8017	4.3322	4.5851	5.2298	3.5837	4.2887	3.1715	2.8690	2.5774	1.1009	1.7760	1.7755		2.1954	2.5474	3.1014
C16	2.5585	3.5139	2.7964	2.8327	3.8097	4.5150	2.5625	2.8481	2.7590	1.5534	2.1681	1.5451	2.1917	2.2114	2.1954		1.1021	1.1045
H17	2.6630	3.7035	2.9357	2.4902	4.5771	5.3776	3.4888	3.7755	3.7979	2.1616	2.5543	2.1649	2.4756	3.0980	2.5474	1.1021		1.7592
H18	2.8583	3.8323	2.6548	3.2800	4.1272	4.6954	2.7697	2.6058	3.0258	2.1807	3.0769	2.1805	2.5317	2.5477	3.1014	1.1045	1.7592

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	110.728	C1	C10	H11	108.194
C1	C10	C16	111.262	H2	C1	H3	108.054
H2	C1	H4	108.518	H2	C1	C10	110.586
H3	C1	H4	107.745	H3	C1	C10	110.798
H4	C1	C10	111.029	O5	C7	H8	110.881
O5	C7	H9	110.142	O5	C7	C10	108.161
H6	O5	C7	107.366	C7	C10	H11	106.436
C7	C10	C16	111.877	H8	C7	H9	107.977
H8	C7	C10	109.336	H9	C7	C10	110.347
C10	C16	C12	115.570	C10	C16	H17	107.761
C10	C16	H18	109.090	H11	C10	C16	108.121
C12	C16	H17	108.574	C12	C16	H18	109.645
H13	C12	H14	107.231	H13	C12	H15	107.595
H13	C12	C16	110.782	H14	C12	H15	107.593
H14	C12	C16	112.395	H15	C12	C16	111.026
H17	C16	H18	105.735

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.263
2	H	0.117
3	H	0.087
4	H	0.095
5	O	-0.382
6	H	0.229
7	C	0.014
8	H	0.080
9	H	0.090
10	C	-0.188
11	H	0.108
12	C	-0.277
13	H	0.102
14	H	0.093
15	H	0.100
16	C	-0.204
17	H	0.104
18	H	0.095

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

	x	y	z	Total
	0.368	-0.956	1.028	1.451
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.692	3.124	-2.598
y	3.124	-38.593	-1.629
z	-2.598	-1.629	-40.890

Traceless
	x	y	z
x	-0.950	3.124	-2.598
y	3.124	2.198	-1.629
z	-2.598	-1.629	-1.248

Polar
3z²-r²	-2.496
x²-y²	-2.099
xy	3.124
xz	-2.598
yz	-1.629

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

	x	y	z
x	10.779	-0.102	-0.044
y	-0.102	9.856	-0.128
z	-0.044	-0.128	8.618

<r²> (average value of r²) Å²

<r²>	220.818
(<r²>)^1/2	14.860

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

using model chemistry: BLYP/6-311G**

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: BLYP/6-311G**

States and conformations

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