CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-273.092612
Energy at 298.15K	-273.105885
HF Energy	-273.092612
Nuclear repulsion energy	257.854673

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3830	3706	32.68
2	A	3109	3008	18.27
3	A	3088	2988	49.24
4	A	3081	2981	44.11
5	A	3074	2974	35.15
6	A	3037	2938	20.56
7	A	3027	2929	84.62
8	A	3021	2923	27.04
9	A	3018	2920	17.82
10	A	3005	2908	27.40
11	A	2995	2898	3.51
12	A	2966	2870	40.08
13	A	1519	1469	2.93
14	A	1509	1460	7.50
15	A	1506	1457	8.03
16	A	1502	1453	4.57
17	A	1497	1448	5.67
18	A	1487	1438	1.46
19	A	1446	1399	3.41
20	A	1416	1370	3.55
21	A	1407	1361	4.00
22	A	1392	1346	1.19
23	A	1363	1319	2.68
24	A	1336	1292	1.19
25	A	1304	1261	8.76
26	A	1268	1227	0.96
27	A	1244	1203	28.49
28	A	1182	1143	0.50
29	A	1172	1133	3.63
30	A	1120	1083	4.55
31	A	1050	1016	70.83
32	A	1034	1001	3.35
33	A	1020	987	39.64
34	A	980	948	4.43
35	A	929	899	0.77
36	A	905	875	0.92
37	A	824	797	3.80
38	A	763	738	4.97
39	A	490	474	6.91
40	A	445	431	1.58
41	A	386	373	1.14
42	A	273	264	3.96
43	A	262	253	12.47
44	A	232	224	81.02
45	A	218	211	1.30
46	A	215	208	7.35
47	A	111	108	4.88
48	A	70	68	4.77

Unscaled Zero Point Vibrational Energy (zpe) 36061.8 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 34889.8 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.16325	0.07526	0.05623

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.761	1.705	-0.015
H2	-1.788	1.672	-0.375
H3	-0.785	1.937	1.053
H4	-0.247	2.523	-0.520
O5	-2.100	-0.874	-0.236
H6	-2.593	-1.600	0.153
C7	-0.810	-0.788	0.362
H8	-0.890	-0.621	1.445
H9	-0.260	-1.722	0.210
C10	-0.042	0.375	-0.265
H11	-0.020	0.194	-1.344
C12	2.295	-0.746	-0.172
H13	3.325	-0.583	0.146
H14	1.965	-1.688	0.267
H15	2.300	-0.870	-1.257
C16	1.408	0.432	0.241
H17	1.857	1.355	-0.132
H18	1.402	0.522	1.332

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0882	1.0931	1.0911	2.9139	3.7820	2.5212	2.7487	3.4705	1.5324	2.1446	3.9208	4.6865	4.3616	4.1888	2.5281	2.6438	2.8099
H2	1.0882		1.7651	1.7666	2.5684	3.4105	2.7472	3.0616	3.7676	2.1772	2.4995	4.7491	5.6125	5.0777	4.8936	3.4826	3.6660	3.7965
H3	1.0931	1.7651		1.7637	3.3600	4.0725	2.8109	2.5896	3.7911	2.1744	3.0611	4.2645	4.9061	4.6173	4.7680	2.7809	2.9533	2.6201
H4	1.0911	1.7666	1.7637		3.8803	4.7915	3.4723	3.7632	4.3075	2.1731	2.4807	4.1555	4.7805	4.8213	4.3061	2.7733	2.4368	3.1871
O5	2.9139	2.5684	3.3600	3.8803		0.9596	1.4246	2.0861	2.0754	2.4073	2.5882	4.3977	5.4471	4.1768	4.5173	3.7735	4.5427	4.0833
H6	3.7820	3.4105	4.0725	4.7915	0.9596		1.9700	2.3504	2.3369	3.2523	3.4757	4.9722	6.0047	4.5601	5.1437	4.4876	5.3488	4.6744
C7	2.5212	2.7472	2.8109	3.4723	1.4246	1.9700		1.0987	1.0948	1.5273	2.1209	3.1507	4.1460	2.9190	3.5068	2.5337	3.4563	2.7477
H8	2.7487	3.0616	2.5896	3.7632	2.0861	2.3504	1.0987		1.7701	2.1521	3.0332	3.5741	4.4111	3.2676	4.1877	2.7994	3.7331	2.5637
H9	3.4705	3.7676	3.7911	4.3075	2.0754	2.3369	1.0948	1.7701		2.1607	2.4791	2.7611	3.7620	2.2258	3.0706	2.7238	3.7501	3.0089
C10	1.5324	2.1772	2.1744	2.1731	2.4073	3.2523	1.5273	2.1521	2.1607		1.0950	2.5939	3.5255	2.9271	2.8322	1.5370	2.1412	2.1584
H11	2.1446	2.4995	3.0611	2.4807	2.5882	3.4757	2.1209	3.0332	2.4791	1.0950		2.7598	3.7440	3.1749	2.5539	2.1468	2.5176	3.0486
C12	3.9208	4.7491	4.2645	4.1555	4.3977	4.9722	3.1507	3.5741	2.7611	2.5939	2.7598		1.0909	1.0902	1.0917	1.5314	2.1469	2.1605
H13	4.6865	5.6125	4.9061	4.7805	5.4471	6.0047	4.1460	4.4111	3.7620	3.5255	3.7440	1.0909		1.7564	1.7616	2.1717	2.4480	2.5152
H14	4.3616	5.0777	4.6173	4.8213	4.1768	4.5601	2.9190	3.2676	2.2258	2.9271	3.1749	1.0902	1.7564		1.7616	2.1917	3.0710	2.5165
H15	4.1888	4.8936	4.7680	4.3061	4.5173	5.1437	3.5068	4.1877	3.0706	2.8322	2.5539	1.0917	1.7616	1.7616		2.1762	2.5327	3.0736
C16	2.5281	3.4826	2.7809	2.7733	3.7735	4.4876	2.5337	2.7994	2.7238	1.5370	2.1468	1.5314	2.1717	2.1917	2.1762		1.0925	1.0947
H17	2.6438	3.6660	2.9533	2.4368	4.5427	5.3488	3.4563	3.7331	3.7501	2.1412	2.5176	2.1469	2.4480	3.0710	2.5327	1.0925		1.7453
H18	2.8099	3.7965	2.6201	3.1871	4.0833	4.6744	2.7477	2.5637	3.0089	2.1584	3.0486	2.1605	2.5152	2.5165	3.0736	1.0947	1.7453

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	108.276
C1	C10	C16	110.908	H2	C1	H3	108.027
H2	C1	H4	108.313	H2	C1	C10	111.229
H3	C1	H4	107.701	H3	C1	C10	110.710
H4	C1	C10	110.734	O5	C7	H8	110.871
O5	C7	H9	110.241	O5	C7	C10	109.230
H6	O5	C7	109.902	C7	C10	H11	106.805
C7	C10	C16	111.558	H8	C7	H9	107.599
H8	C7	C10	108.987	H9	C7	C10	109.888
C10	C16	C12	115.418	C10	C16	H17	107.841
C10	C16	H18	109.040	H11	C10	C16	108.134
C12	C16	H17	108.654	C12	C16	H18	109.585
H13	C12	H14	107.273	H13	C12	H15	107.625
H13	C12	C16	110.704	H14	C12	H15	107.676
H14	C12	C16	112.351	H15	C12	C16	111.003
H17	C16	H18	105.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-1.047
2	H	0.194
3	H	0.156
4	H	0.160
5	O	-0.537
6	H	0.079
7	C	-0.230
8	H	0.149
9	H	0.198
10	C	0.936
11	H	0.246
12	C	-0.792
13	H	0.150
14	H	0.231
15	H	0.157
16	C	-0.359
17	H	0.197
18	H	0.113

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

	x	y	z	Total
	0.581	-0.880	0.993	1.448
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D ÅAn error occurred on the server when processing the URL. Please contact the system administrator.

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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