CCCBDB calculation results Page

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

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-273.098181
Energy at 298.15K	-273.111481
HF Energy	-273.098181
Nuclear repulsion energy	257.930216

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3845	3701	30.93
2	A	3116	2999	18.24
3	A	3096	2980	48.96
4	A	3087	2971	42.82
5	A	3079	2964	37.35
6	A	3042	2928	19.95
7	A	3031	2918	67.34
8	A	3025	2912	64.83
9	A	3021	2908	3.10
10	A	3010	2897	25.18
11	A	2999	2887	4.69
12	A	2967	2856	42.57
13	A	1522	1465	2.46
14	A	1512	1455	6.80
15	A	1508	1451	8.60
16	A	1503	1447	4.54
17	A	1498	1442	6.00
18	A	1488	1432	1.50
19	A	1451	1397	3.13
20	A	1419	1366	3.65
21	A	1409	1356	4.66
22	A	1392	1340	0.94
23	A	1365	1314	2.74
24	A	1335	1285	1.13
25	A	1304	1255	9.28
26	A	1271	1223	2.01
27	A	1247	1201	29.29
28	A	1184	1140	0.96
29	A	1173	1129	4.02
30	A	1123	1081	4.28
31	A	1055	1015	75.61
32	A	1037	998	2.24
33	A	1023	985	32.39
34	A	980	944	4.54
35	A	931	896	0.92
36	A	909	875	0.96
37	A	825	794	3.86
38	A	766	737	5.12
39	A	493	474	6.77
40	A	445	429	1.50
41	A	388	373	1.28
42	A	275	265	3.76
43	A	263	254	12.21
44	A	235	226	72.45
45	A	227	218	11.27
46	A	218	210	8.37
47	A	114	109	4.50
48	A	77	74	4.25

Unscaled Zero Point Vibrational Energy (zpe) 36138.7 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 34787.1 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/Def2TZVPP

A	B	C
0.16357	0.07527	0.05625

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.749	1.708	-0.016
H2	-1.776	1.681	-0.372
H3	-0.768	1.942	1.052
H4	-0.229	2.522	-0.523
O5	-2.118	-0.862	-0.238
H6	-2.607	-1.586	0.161
C7	-0.821	-0.787	0.360
H8	-0.907	-0.628	1.444
H9	-0.294	-1.733	0.204
C10	-0.040	0.371	-0.261
H11	-0.015	0.191	-1.342
C12	2.304	-0.750	-0.173
H13	3.336	-0.586	0.143
H14	1.980	-1.694	0.263
H15	2.309	-0.871	-1.259
C16	1.412	0.422	0.244
H17	1.862	1.348	-0.126
H18	1.407	0.513	1.336

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0880	1.0936	1.0914	2.9197	3.7863	2.5233	2.7588	3.4771	1.5323	2.1441	3.9221	4.6868	4.3702	4.1881	2.5276	2.6376	2.8108
H2	1.0880		1.7648	1.7669	2.5695	3.4138	2.7457	3.0640	3.7662	2.1778	2.5025	4.7538	5.6157	5.0903	4.8974	3.4829	3.6616	3.7969
H3	1.0936	1.7648		1.7632	3.3687	4.0780	2.8158	2.6037	3.8012	2.1732	3.0603	4.2645	4.9047	4.6260	4.7664	2.7779	2.9425	2.6180
H4	1.0914	1.7669	1.7632		3.8858	4.7962	3.4756	3.7756	4.3173	2.1752	2.4802	4.1532	4.7767	4.8254	4.3010	2.7739	2.4315	3.1893
O5	2.9197	2.5695	3.3687	3.8858		0.9610	1.4295	2.0852	2.0685	2.4164	2.5980	4.4240	5.4736	4.2118	4.5426	3.7872	4.5533	4.0979
H6	3.7863	3.4138	4.0780	4.7962	0.9610		1.9670	2.3357	2.3180	3.2562	3.4839	4.9936	6.0265	4.5901	5.1664	4.4945	5.3541	4.6805
C7	2.5233	2.7457	2.8158	3.4756	1.4295	1.9670		1.0989	1.0942	1.5289	2.1220	3.1711	4.1674	2.9467	3.5247	2.5426	3.4630	2.7584
H8	2.7588	3.0640	2.6037	3.7756	2.0852	2.3357	1.0989		1.7703	2.1586	3.0380	3.5979	4.4379	3.2969	4.2077	2.8151	3.7469	2.5831
H9	3.4771	3.7662	3.8012	4.3173	2.0685	2.3180	1.0942	1.7703		2.1699	2.4837	2.8039	3.8072	2.2758	3.1075	2.7494	3.7747	3.0367
C10	1.5323	2.1778	2.1732	2.1752	2.4164	3.2562	1.5289	2.1586	2.1699		1.0959	2.5999	3.5319	2.9367	2.8378	1.5384	2.1421	2.1598
H11	2.1441	2.5025	3.0603	2.4802	2.5980	3.4839	2.1220	3.0380	2.4837	1.0959		2.7623	3.7466	3.1803	2.5562	2.1461	2.5177	3.0490
C12	3.9221	4.7538	4.2645	4.1532	4.4240	4.9936	3.1711	3.5979	2.8039	2.5999	2.7623		1.0911	1.0901	1.0922	1.5307	2.1439	2.1624
H13	4.6868	5.6157	4.9047	4.7767	5.4736	6.0265	4.1674	4.4379	3.8072	3.5319	3.7466	1.0911		1.7548	1.7612	2.1739	2.4462	2.5194
H14	4.3702	5.0903	4.6260	4.8254	4.2118	4.5901	2.9467	3.2969	2.2758	2.9367	3.1803	1.0901	1.7548		1.7613	2.1918	3.0693	2.5203
H15	4.1881	4.8974	4.7664	4.3010	4.5426	5.1664	3.5247	4.2077	3.1075	2.8378	2.5562	1.0922	1.7612	1.7613		2.1757	2.5307	3.0755
C16	2.5276	3.4829	2.7779	2.7739	3.7872	4.4945	2.5426	2.8151	2.7494	1.5384	2.1461	1.5307	2.1739	2.1918	2.1757		1.0933	1.0956
H17	2.6376	3.6616	2.9425	2.4315	4.5533	5.3541	3.4630	3.7469	3.7747	2.1421	2.5177	2.1439	2.4462	3.0693	2.5307	1.0933		1.7436
H18	2.8108	3.7969	2.6180	3.1893	4.0979	4.6805	2.7584	2.5831	3.0367	2.1598	3.0490	2.1624	2.5194	2.5203	3.0755	1.0956	1.7436

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	111.030	C1	C10	H11	108.183
C1	C10	C16	110.797	H2	C1	H3	107.988
H2	C1	H4	108.334	H2	C1	C10	111.302
H3	C1	H4	107.599	H3	C1	C10	110.598
H4	C1	C10	110.885	O5	C7	H8	110.428
O5	C7	H9	109.372	O5	C7	C10	109.477
H6	O5	C7	109.166	C7	C10	H11	106.721
C7	C10	C16	111.973	H8	C7	H9	107.646
H8	C7	C10	109.367	H9	C7	C10	110.532
C10	C16	C12	115.797	C10	C16	H17	107.764
C10	C16	H18	109.007	H11	C10	C16	107.929
C12	C16	H17	108.427	C12	C16	H18	109.735
H13	C12	H14	107.127	H13	C12	H15	107.549
H13	C12	C16	110.909	H14	C12	H15	107.625
H14	C12	C16	112.415	H15	C12	C16	110.990
H17	C16	H18	105.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.276
2	H	0.101
3	H	0.062
4	H	0.076
5	O	-0.342
6	H	0.173
7	C	-0.038
8	H	0.067
9	H	0.083
10	C	0.096
11	H	0.025
12	C	-0.263
13	H	0.083
14	H	0.070
15	H	0.075
16	C	-0.103
17	H	0.063
18	H	0.048

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

	x	y	z	Total
	0.487	-0.919	0.984	1.432
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.829	3.088	-2.500
y	3.088	-38.318	-1.600
z	-2.500	-1.600	-40.609

Traceless
	x	y	z
x	-1.365	3.088	-2.500
y	3.088	2.400	-1.600
z	-2.500	-1.600	-1.035

Polar
3z²-r²	-2.070
x²-y²	-2.510
xy	3.088
xz	-2.500
yz	-1.600

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

	x	y	z
x	10.993	-0.159	-0.023
y	-0.159	10.134	-0.057
z	-0.023	-0.057	8.895

<r²> (average value of r²) Å²

<r²>	216.960
(<r²>)^1/2	14.730

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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

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