CCCBDB calculation results Page

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

Energy calculated at B3PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-272.917024
Energy at 298.15K	-272.930328
Nuclear repulsion energy	257.894793

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 B3PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3864	3727	33.12
2	A	3142	3031	17.65
3	A	3121	3010	45.66
4	A	3114	3004	40.39
5	A	3105	2995	36.60
6	A	3068	2960	18.42
7	A	3046	2939	94.61
8	A	3038	2930	6.31
9	A	3033	2926	40.52
10	A	3026	2919	16.94
11	A	3019	2912	6.89
12	A	2979	2874	48.49
13	A	1491	1438	2.80
14	A	1482	1430	6.48
15	A	1478	1426	10.04
16	A	1472	1420	4.71
17	A	1469	1417	6.16
18	A	1458	1406	1.56
19	A	1432	1382	3.35
20	A	1393	1344	1.78
21	A	1386	1337	9.51
22	A	1371	1323	0.25
23	A	1346	1298	4.05
24	A	1312	1266	1.74
25	A	1287	1242	12.87
26	A	1258	1213	5.44
27	A	1239	1195	17.54
28	A	1179	1137	2.07
29	A	1162	1120	2.48
30	A	1124	1084	3.45
31	A	1078	1040	84.81
32	A	1055	1018	4.54
33	A	1016	980	21.53
34	A	966	932	4.31
35	A	919	886	1.20
36	A	915	883	1.29
37	A	826	797	3.75
38	A	757	730	4.32
39	A	493	476	6.53
40	A	443	428	1.55
41	A	386	372	1.40
42	A	274	265	4.51
43	A	266	257	51.54
44	A	243	234	43.52
45	A	227	219	3.35
46	A	216	208	2.75
47	A	112	108	4.07
48	A	71	68	4.83

Unscaled Zero Point Vibrational Energy (zpe) 36078.9 cm^-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 34801.7 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 B3PW91/aug-cc-pVDZ

A	B	C
0.16361	0.07568	0.05639

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

Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.766	1.697	-0.013
H2	-1.805	1.652	-0.360
H3	-0.775	1.938	1.061
H4	-0.263	2.522	-0.537
O5	-2.097	-0.868	-0.235
H6	-2.567	-1.615	0.146
C7	-0.804	-0.790	0.362
H8	-0.891	-0.626	1.453
H9	-0.259	-1.734	0.202
C10	-0.044	0.373	-0.264
H11	-0.023	0.191	-1.352
C12	2.294	-0.739	-0.172
H13	3.335	-0.566	0.135
H14	1.977	-1.687	0.284
H15	2.288	-0.875	-1.264
C16	1.405	0.434	0.239
H17	1.852	1.365	-0.140
H18	1.402	0.531	1.338

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0964	1.1012	1.0991	2.8981	3.7736	2.5156	2.7502	3.4752	1.5288	2.1475	3.9148	4.6861	4.3661	4.1844	2.5251	2.6422	2.8082
H2	1.0964		1.7782	1.7795	2.5398	3.3930	2.7365	3.0520	3.7650	2.1791	2.5091	4.7498	5.6201	5.0861	4.8953	3.4862	3.6753	3.7982
H3	1.1012	1.7782		1.7768	3.3620	4.0838	2.8166	2.5970	3.8069	2.1771	3.0725	4.2555	4.9007	4.6172	4.7648	2.7737	2.9451	2.6068
H4	1.0991	1.7795	1.7768		3.8659	4.7846	3.4745	3.7771	4.3198	2.1774	2.4811	4.1604	4.7886	4.8380	4.3102	2.7836	2.4433	3.2020
O5	2.8981	2.5398	3.3620	3.8659		0.9619	1.4265	2.0894	2.0791	2.3991	2.5820	4.3938	5.4531	4.1879	4.5047	3.7666	4.5379	4.0837
H6	3.7736	3.3930	4.0838	4.7846	0.9619		1.9584	2.3448	2.3124	3.2384	3.4605	4.9499	5.9946	4.5466	5.1101	4.4708	5.3381	4.6671
C7	2.5156	2.7365	2.8166	3.4745	1.4265	1.9584		1.1064	1.1022	1.5241	2.1236	3.1447	4.1515	2.9232	3.4953	2.5290	3.4576	2.7505
H8	2.7502	3.0520	2.5970	3.7771	2.0894	2.3448	1.1064		1.7868	2.1593	3.0473	3.5772	4.4266	3.2732	4.1892	2.8050	3.7453	2.5706
H9	3.4752	3.7650	3.8069	4.3198	2.0791	2.3124	1.1022	1.7868		2.1685	2.4846	2.7651	3.7791	2.2373	3.0615	2.7330	3.7653	3.0298
C10	1.5288	2.1791	2.1771	2.1774	2.3991	3.2384	1.5241	2.1593	2.1685		1.1034	2.5908	3.5294	2.9370	2.8280	1.5354	2.1436	2.1637
H11	2.1475	2.5091	3.0725	2.4811	2.5820	3.4605	2.1236	3.0473	2.4846	1.1034		2.7618	3.7498	3.1939	2.5472	2.1523	2.5228	3.0632
C12	3.9148	4.7498	4.2555	4.1604	4.3938	4.9499	3.1447	3.5772	2.7651	2.5908	2.7618		1.0988	1.0985	1.1000	1.5280	2.1506	2.1659
H13	4.6861	5.6201	4.9007	4.7886	5.4531	5.9946	4.1515	4.4266	3.7791	3.5294	3.7498	1.0988		1.7674	1.7741	2.1753	2.4500	2.5272
H14	4.3661	5.0861	4.6172	4.8380	4.1879	4.5466	2.9232	3.2732	2.2373	2.9370	3.1939	1.0985	1.7674		1.7751	2.1966	3.0840	2.5223
H15	4.1844	4.8953	4.7648	4.3102	4.5047	5.1101	3.4953	4.1892	3.0615	2.8280	2.5472	1.1000	1.7741	1.7751		2.1798	2.5437	3.0875
C16	2.5251	3.4862	2.7737	2.7836	3.7666	4.4708	2.5290	2.8050	2.7330	1.5354	2.1523	1.5280	2.1753	2.1966	2.1798		1.1008	1.1031
H17	2.6422	3.6753	2.9451	2.4433	4.5379	5.3381	3.4576	3.7453	3.7653	2.1436	2.5228	2.1506	2.4500	3.0840	2.5437	1.1008		1.7564
H18	2.8082	3.7982	2.6068	3.2020	4.0837	4.6671	2.7505	2.5706	3.0298	2.1637	3.0632	2.1659	2.5272	2.5223	3.0875	1.1031	1.7564

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	110.976	C1	C10	H11	108.261
C1	C10	C16	110.980	H2	C1	H3	108.034
H2	C1	H4	108.296	H2	C1	C10	111.141
H3	C1	H4	107.708	H3	C1	C10	110.691
H4	C1	C10	110.845	O5	C7	H8	110.521
O5	C7	H9	109.951	O5	C7	C10	108.759
H6	O5	C7	108.600	C7	C10	H11	106.753
C7	C10	C16	111.502	H8	C7	H9	108.001
H8	C7	C10	109.318	H9	C7	C10	110.285
C10	C16	C12	115.501	C10	C16	H17	107.661
C10	C16	H18	109.073	H11	C10	C16	108.183
C12	C16	H17	108.702	C12	C16	H18	109.755
H13	C12	H14	107.091	H13	C12	H15	107.573
H13	C12	C16	110.751	H14	C12	H15	107.687
H14	C12	C16	112.480	H15	C12	C16	111.035
H17	C16	H18	105.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.780
2	H	-0.142
3	H	-0.087
4	H	-0.167
5	O	-0.517
6	H	0.103
7	C	1.284
8	H	-0.257
9	H	-0.370
10	C	-0.518
11	H	-0.453
12	C	0.537
13	H	-0.164
14	H	-0.158
15	H	-0.147
16	C	0.933
17	H	-0.357
18	H	-0.298

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

	x	y	z	Total
	0.575	-0.913	0.935	1.428
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.838	3.029	-2.401
y	3.029	-37.920	-1.583
z	-2.401	-1.583	-40.313

Traceless
	x	y	z
x	-1.721	3.029	-2.401
y	3.029	2.655	-1.583
z	-2.401	-1.583	-0.934

Polar
3z²-r²	-1.868
x²-y²	-2.918
xy	3.029
xz	-2.401
yz	-1.583

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

	x	y	z
x	11.409	-0.181	0.005
y	-0.181	10.540	0.002
z	0.005	0.002	9.242

<r²> (average value of r²) Å²

<r²>	216.346
(<r²>)^1/2	14.709

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

using model chemistry: B3PW91/aug-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: B3PW91/aug-cc-pVDZ

States and conformations

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