CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-49.998422
Energy at 298.15K	-50.012074
Nuclear repulsion energy	148.071568

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4081	3679	23.30
2	A	3316	2989	49.18
3	A	3288	2964	140.66
4	A	3280	2956	245.56
5	A	3273	2950	89.76
6	A	3262	2940	45.00
7	A	3241	2921	10.50
8	A	3229	2910	20.21
9	A	3211	2895	85.09
10	A	3203	2887	17.33
11	A	3195	2880	124.91
12	A	3189	2875	7.42
13	A	1663	1499	2.76
14	A	1647	1484	9.04
15	A	1643	1481	14.01
16	A	1637	1476	5.02
17	A	1634	1473	3.50
18	A	1627	1466	4.95
19	A	1581	1425	3.85
20	A	1560	1406	5.14
21	A	1555	1401	4.78
22	A	1528	1378	0.81
23	A	1493	1346	1.75
24	A	1457	1313	0.76
25	A	1413	1274	5.37
26	A	1373	1238	1.69
27	A	1330	1199	39.73
28	A	1294	1166	1.51
29	A	1274	1148	9.49
30	A	1206	1087	32.46
31	A	1145	1032	60.82
32	A	1122	1012	3.62
33	A	1106	997	61.97
34	A	1067	961	1.79
35	A	1013	913	1.29
36	A	981	884	0.19
37	A	890	802	4.98
38	A	824	743	6.11
39	A	520	469	9.87
40	A	473	427	2.55
41	A	412	372	1.62
42	A	292	263	28.35
43	A	281	253	108.64
44	A	261	235	76.32
45	A	232	209	1.29
46	A	229	206	0.66
47	A	117	105	7.74
48	A	73	66	6.30

Unscaled Zero Point Vibrational Energy (zpe) 38859.5 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 35028.0 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 HF/CEP-31G

A	B	C
0.16241	0.07393	0.05542

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

Geometric Data calculated at HF/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.773	1.711	-0.026
H2	-1.798	1.663	-0.383
H3	-0.793	1.952	1.040
H4	-0.265	2.527	-0.542
O5	-2.116	-0.866	-0.252
H6	-2.655	-1.583	0.078
C7	-0.812	-0.789	0.376
H8	-0.928	-0.614	1.448
H9	-0.290	-1.734	0.234
C10	-0.040	0.372	-0.271
H11	-0.015	0.183	-1.345
C12	2.327	-0.733	-0.181
H13	3.355	-0.565	0.144
H14	2.004	-1.685	0.242
H15	2.333	-0.835	-1.268
C16	1.418	0.441	0.257
H17	1.862	1.371	-0.103
H18	1.407	0.510	1.348

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0861	1.0931	1.0911	2.9146	3.7954	2.5327	2.7571	3.4884	1.5463	2.1565	3.9510	4.7169	4.3953	4.2040	2.5487	2.6583	2.8433
H2	1.0861		1.7660	1.7670	2.5517	3.3885	2.7496	3.0479	3.7673	2.1840	2.5093	4.7746	5.6382	5.1041	4.9080	3.4995	3.6824	3.8205
H3	1.0931	1.7660		1.7642	3.3708	4.1102	2.8205	2.6015	3.8064	2.1869	3.0698	4.2933	4.9333	4.6569	4.7815	2.7901	2.9479	2.6481
H4	1.0911	1.7670	1.7642		3.8758	4.7948	3.4842	3.7770	4.3311	2.1836	2.4904	4.1809	4.8099	4.8484	4.3106	2.7970	2.4607	3.2306
O5	2.9146	2.5517	3.3708	3.8758		0.9561	1.4500	2.0895	2.0801	2.4175	2.5906	4.4457	5.4933	4.2296	4.5636	3.8028	4.5666	4.1072
H6	3.7954	3.3885	4.1102	4.7948	0.9561		2.0295	2.4087	2.3759	3.2843	3.4809	5.0609	6.0960	4.6632	5.2204	4.5527	5.4008	4.7436
C7	2.5327	2.7496	2.8205	3.4842	1.4500	2.0295		1.0924	1.0887	1.5375	2.1316	3.1882	4.1787	2.9577	3.5487	2.5499	3.4707	2.7489
H8	2.7571	3.0479	2.6015	3.7770	2.0895	2.4087	1.0924		1.7712	2.1721	3.0450	3.6421	4.4774	3.3468	4.2498	2.8356	3.7591	2.5939
H9	3.4884	3.7673	3.8064	4.3311	2.0801	2.3759	1.0887	1.7712		2.1801	2.4987	2.8318	3.8280	2.2938	3.1528	2.7657	3.7927	3.0259
C10	1.5463	2.1840	2.1869	2.1836	2.4175	3.2843	1.5375	2.1721	2.1801		1.0906	2.6137	3.5457	2.9448	2.8425	1.5524	2.1549	2.1759
H11	2.1565	2.5093	3.0698	2.4904	2.5906	3.4809	2.1316	3.0450	2.4987	1.0906		2.7709	3.7587	3.1752	2.5600	2.1646	2.5452	3.0628
C12	3.9510	4.7746	4.2933	4.1809	4.4457	5.0609	3.1882	3.6421	2.8318	2.6137	2.7709		1.0907	1.0905	1.0916	1.5480	2.1567	2.1747
H13	4.7169	5.6382	4.9333	4.8099	5.4933	6.0960	4.1787	4.4774	3.8280	3.5457	3.7587	1.0907		1.7576	1.7632	2.1850	2.4571	2.5295
H14	4.3953	5.1041	4.6569	4.8484	4.2296	4.6632	2.9577	3.3468	2.2938	2.9448	3.1752	1.0905	1.7576		1.7632	2.2058	3.0791	2.5299
H15	4.2040	4.9080	4.7815	4.3106	4.5636	5.2204	3.5487	4.2498	3.1528	2.8425	2.5600	1.0916	1.7632	1.7632		2.1884	2.5392	3.0835
C16	2.5487	3.4995	2.7901	2.7970	3.8028	4.5527	2.5499	2.8356	2.7657	1.5524	2.1646	1.5480	2.1850	2.2058	2.1884		1.0910	1.0936
H17	2.6583	3.6824	2.9479	2.4607	4.5666	5.4008	3.4707	3.7591	3.7927	2.1549	2.5452	2.1567	2.4571	3.0791	2.5392	1.0910		1.7468
H18	2.8433	3.8205	2.6481	3.2306	4.1072	4.7436	2.7489	2.5939	3.0259	2.1759	3.0628	2.1747	2.5295	2.5299	3.0835	1.0936	1.7468

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	110.429	C1	C10	H11	108.497
C1	C10	C16	110.674	H2	C1	H3	108.258
H2	C1	H4	108.504	H2	C1	C10	110.913
H3	C1	H4	107.744	H3	C1	C10	110.727
H4	C1	C10	110.590	O5	C7	H8	109.742
O5	C7	H9	109.206	O5	C7	C10	107.999
H6	O5	C7	113.426	C7	C10	H11	107.178
C7	C10	C16	111.229	H8	C7	H9	108.593
H8	C7	C10	110.214	H9	C7	C10	111.071
C10	C16	C12	114.919	C10	C16	H17	107.944
C10	C16	H18	109.422	H11	C10	C16	108.715
C12	C16	H17	108.369	C12	C16	H18	109.624
H13	C12	H14	107.369	H13	C12	H15	107.791
H13	C12	C16	110.596	H14	C12	H15	107.812
H14	C12	C16	112.273	H15	C12	C16	110.815
H17	C16	H18	106.187

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.368
2	H	0.173
3	H	0.072
4	H	0.103
5	O	-0.592
6	H	0.368
7	C	-0.135
8	H	0.088
9	H	0.112
10	C	0.103
11	H	0.090
12	C	-0.323
13	H	0.128
14	H	0.084
15	H	0.098
16	C	-0.172
17	H	0.098
18	H	0.072

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

	x	y	z	Total
	0.818	-1.248	1.415	2.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.403	3.718	-3.340
y	3.718	-37.322	-1.836
z	-3.340	-1.836	-40.295

Traceless
	x	y	z
x	-2.595	3.718	-3.340
y	3.718	3.526	-1.836
z	-3.340	-1.836	-0.932

Polar
3z²-r²	-1.864
x²-y²	-4.081
xy	3.718
xz	-3.340
yz	-1.836

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

	x	y	z
x	8.735	-0.056	0.005
y	-0.056	7.999	-0.099
z	0.005	-0.099	6.965

<r²> (average value of r²) Å²

<r²>	182.183
(<r²>)^1/2	13.498

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

using model chemistry: HF/CEP-31G

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: HF/CEP-31G

States and conformations

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