CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-272.117593
Energy at 298.15K	-272.131023
HF Energy	-271.201285
Nuclear repulsion energy	258.011655

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 MP2/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3856	3673	34.35
2	A	3202	3049	12.45
3	A	3183	3031	33.72
4	A	3173	3022	28.42
5	A	3163	3013	30.46
6	A	3120	2972	21.18
7	A	3087	2940	98.33
8	A	3079	2933	7.16
9	A	3073	2927	25.31
10	A	3068	2922	13.71
11	A	3063	2917	12.15
12	A	3011	2868	50.50
13	A	1520	1448	2.25
14	A	1507	1435	5.11
15	A	1504	1433	7.21
16	A	1498	1427	6.35
17	A	1489	1419	6.52
18	A	1478	1408	1.11
19	A	1464	1394	2.25
20	A	1415	1348	1.30
21	A	1403	1337	5.65
22	A	1390	1324	1.31
23	A	1365	1300	3.29
24	A	1329	1265	3.34
25	A	1304	1242	12.94
26	A	1275	1214	4.56
27	A	1257	1197	22.85
28	A	1200	1143	2.52
29	A	1183	1127	4.00
30	A	1144	1090	4.47
31	A	1108	1056	74.67
32	A	1076	1025	3.79
33	A	1032	983	14.92
34	A	978	932	3.69
35	A	938	894	1.42
36	A	932	888	1.73
37	A	838	799	3.50
38	A	770	734	3.73
39	A	500	476	6.74
40	A	446	425	1.40
41	A	394	375	2.20
42	A	290	276	6.81
43	A	273	260	55.61
44	A	252	240	40.90
45	A	235	224	2.15
46	A	224	213	2.18
47	A	121	115	3.13
48	A	71	68	4.21

Unscaled Zero Point Vibrational Energy (zpe) 36640.7 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 34900.3 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 MP2/cc-pVDZ

A	B	C
0.16597	0.07574	0.05658

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.801	1.672	0.000
H2	-1.841	1.601	-0.352
H3	-0.819	1.878	1.086
H4	-0.314	2.526	-0.499
O5	-2.091	-0.857	-0.222
H6	-2.546	-1.602	0.192
C7	-0.782	-0.815	0.337
H8	-0.815	-0.681	1.441
H9	-0.237	-1.757	0.130
C10	-0.043	0.370	-0.279
H11	-0.021	0.202	-1.374
C12	2.300	-0.721	-0.157
H13	3.346	-0.536	0.140
H14	1.983	-1.659	0.328
H15	2.284	-0.885	-1.249
C16	1.404	0.461	0.228
H17	1.847	1.391	-0.174
H18	1.392	0.580	1.329

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1000	1.1055	1.1032	2.8472	3.7145	2.5098	2.7584	3.4768	1.5318	2.1580	3.9206	4.7001	4.3536	4.1971	2.5264	2.6691	2.7872
H2	1.1000		1.7860	1.7917	2.4741	3.3248	2.7269	3.0781	3.7525	2.1801	2.5126	4.7521	5.6313	5.0710	4.8991	3.4885	3.6987	3.7845
H3	1.1055	1.7860		1.7853	3.2876	3.9865	2.7958	2.5832	3.8029	2.1768	3.0818	4.2464	4.9058	4.5758	4.7660	2.7728	2.9889	2.5753
H4	1.1032	1.7917	1.7853		3.8316	4.7437	3.4761	3.7810	4.3293	2.1839	2.5005	4.1827	4.8139	4.8449	4.3525	2.7827	2.4624	3.1681
O5	2.8472	2.4741	3.2876	3.8316		0.9661	1.4241	2.1034	2.0913	2.3883	2.5950	4.3941	5.4586	4.1888	4.4946	3.7629	4.5353	4.0751
H6	3.7145	3.3248	3.9865	4.7437	0.9661		1.9367	2.3248	2.3152	3.2211	3.4758	4.9378	5.9876	4.5313	5.0913	4.4568	5.3286	4.6438
C7	2.5098	2.7269	2.7958	3.4761	1.4241	1.9367		1.1121	1.1073	1.5268	2.1313	3.1232	4.1421	2.8911	3.4530	2.5343	3.4705	2.7677
H8	2.7584	3.0781	2.5832	3.7810	2.1034	2.3248	1.1121		1.7911	2.1578	3.0547	3.5010	4.3614	3.1660	4.1083	2.7748	3.7397	2.5443
H9	3.4768	3.7525	3.8029	4.3293	2.0913	2.3152	1.1073	1.7911		2.1744	2.4791	2.7550	3.7848	2.2306	3.0029	2.7606	3.7873	3.0906
C10	1.5318	2.1801	2.1768	2.1839	2.3883	3.2211	1.5268	2.1578	2.1744		1.1084	2.5880	3.5329	2.9311	2.8165	1.5364	2.1512	2.1657
H11	2.1580	2.5126	3.0818	2.5005	2.5950	3.4758	2.1313	3.0547	2.4791	1.1084		2.7791	3.7649	3.2214	2.5520	2.1601	2.5193	3.0739
C12	3.9206	4.7521	4.2464	4.1827	4.3941	4.9378	3.1232	3.5010	2.7550	2.5880	2.7791		1.1027	1.1021	1.1040	1.5326	2.1607	2.1745
H13	4.7001	5.6313	4.9058	4.8139	5.4586	5.9876	4.1421	4.3614	3.7848	3.5329	3.7649	1.1027		1.7760	1.7825	2.1841	2.4611	2.5449
H14	4.3536	5.0710	4.5758	4.8449	4.1888	4.5313	2.8911	3.1660	2.2306	2.9311	3.2214	1.1021	1.7760		1.7820	2.2000	3.0942	2.5235
H15	4.1971	4.8991	4.7660	4.3525	4.4946	5.0913	3.4530	4.1083	3.0029	2.8165	2.5520	1.1040	1.7825	1.7820		2.1830	2.5547	3.0965
C16	2.5264	3.4885	2.7728	2.7827	3.7629	4.4568	2.5343	2.7748	2.7606	1.5364	2.1601	1.5326	2.1841	2.2000	2.1830		1.1056	1.1079
H17	2.6691	3.6987	2.9889	2.4624	4.5353	5.3286	3.4705	3.7397	3.7873	2.1512	2.5193	2.1607	2.4611	3.0942	2.5547	1.1056		1.7672
H18	2.7872	3.7845	2.5753	3.1681	4.0751	4.6438	2.7677	2.5443	3.0906	2.1657	3.0739	2.1745	2.5449	2.5235	3.0965	1.1079	1.7672

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	110.285	C1	C10	H11	108.579
C1	C10	C16	110.856	H2	C1	H3	108.148
H2	C1	H4	108.823	H2	C1	C10	110.795
H3	C1	H4	107.866	H3	C1	C10	110.207
H4	C1	C10	110.906	O5	C7	H8	111.472
O5	C7	H9	110.786	O5	C7	C10	108.013
H6	O5	C7	106.665	C7	C10	H11	106.882
C7	C10	C16	111.655	H8	C7	H9	107.609
H8	C7	C10	108.690	H9	C7	C10	110.258
C10	C16	C12	114.974	C10	C16	H17	107.909
C10	C16	H18	108.888	H11	C10	C16	108.438
C12	C16	H17	108.894	C12	C16	H18	109.829
H13	C12	H14	107.315	H13	C12	H15	107.759
H13	C12	C16	110.890	H14	C12	H15	107.755
H14	C12	C16	112.200	H15	C12	C16	110.731
H17	C16	H18	105.949

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/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: MP2/cc-pVDZ

States and conformations

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