CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-272.634704
Energy at 298.15K	-272.648123
HF Energy	-272.359338
Nuclear repulsion energy	258.105217

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3780	3588	17.16
2	A	3182	3020	16.88
3	A	3158	2997	47.84
4	A	3149	2989	39.67
5	A	3139	2979	39.33
6	A	3098	2941	23.01
7	A	3081	2924	58.50
8	A	3074	2918	64.46
9	A	3069	2913	17.66
10	A	3058	2903	19.45
11	A	3052	2897	10.28
12	A	3011	2858	47.65
13	A	1572	1492	2.13
14	A	1561	1481	5.21
15	A	1557	1478	8.61
16	A	1552	1473	4.00
17	A	1545	1467	5.55
18	A	1536	1458	1.29
19	A	1493	1417	4.23
20	A	1462	1388	2.64
21	A	1451	1377	4.23
22	A	1429	1356	1.30
23	A	1398	1327	3.72
24	A	1364	1294	2.14
25	A	1334	1266	10.63
26	A	1295	1230	2.22
27	A	1278	1213	36.52
28	A	1213	1151	0.48
29	A	1202	1141	5.94
30	A	1149	1090	5.59
31	A	1092	1036	77.39
32	A	1065	1011	1.34
33	A	1047	994	20.76
34	A	1001	950	5.10
35	A	950	902	1.68
36	A	934	886	1.26
37	A	842	799	3.74
38	A	779	740	5.15
39	A	501	476	6.84
40	A	450	427	1.62
41	A	397	377	2.21
42	A	286	271	4.71
43	A	275	261	75.53
44	A	252	240	38.73
45	A	238	226	3.98
46	A	224	213	2.15
47	A	120	114	4.02
48	A	75	71	4.53

Unscaled Zero Point Vibrational Energy (zpe) 36883.1 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 35009.4 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 B2PLYP/6-31G*

A	B	C
0.16556	0.07543	0.05641

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.799	1.653	0.019
H2	-1.821	1.604	-0.359
H3	-0.836	1.811	1.101
H4	-0.295	2.509	-0.437
O5	-2.130	-0.822	-0.207
H6	-2.598	-1.570	0.199
C7	-0.800	-0.824	0.313
H8	-0.815	-0.706	1.404
H9	-0.313	-1.771	0.071
C10	-0.039	0.355	-0.297
H11	-0.023	0.224	-1.383
C12	2.342	-0.723	-0.134
H13	3.359	-0.534	0.220
H14	2.001	-1.646	0.326
H15	2.383	-0.868	-1.216
C16	1.419	0.465	0.211
H17	1.853	1.363	-0.236
H18	1.405	0.608	1.296

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0905	1.0933	1.0932	2.8193	3.6956	2.4942	2.7355	3.4587	1.5369	2.1471	3.9417	4.7019	4.3380	4.2434	2.5237	2.6796	2.7528
H2	1.0905		1.7723	1.7754	2.4509	3.3158	2.7183	3.0754	3.7216	2.1767	2.4868	4.7746	5.6329	5.0634	4.9514	3.4813	3.6831	3.7595
H3	1.0933	1.7723		1.7734	3.2117	3.9172	2.7501	2.5350	3.7634	2.1695	3.0571	4.2485	4.8858	4.5387	4.7861	2.7732	3.0362	2.5510
H4	1.0932	1.7754	1.7734		3.8100	4.7274	3.4532	3.7411	4.3100	2.1738	2.4879	4.1823	4.7997	4.8082	4.3798	2.7454	2.4426	3.0830
O5	2.8193	2.4509	3.2117	3.8100		0.9716	1.4277	2.0831	2.0684	2.4006	2.6293	4.4738	5.5124	4.2454	4.6239	3.7979	4.5423	4.0985
H6	3.6956	3.3158	3.9172	4.7274	0.9716		1.9497	2.3189	2.2971	3.2399	3.5142	5.0233	6.0458	4.6006	5.2247	4.5027	5.3475	4.6869
C7	2.4942	2.7183	2.7501	3.4532	1.4277	1.9497		1.0980	1.0922	1.5293	2.1390	3.1757	4.1697	2.9189	3.5309	2.5679	3.4810	2.8069
H8	2.7355	3.0754	2.5350	3.7411	2.0831	2.3189	1.0980		1.7789	2.1491	3.0427	3.5121	4.3415	3.1579	4.1369	2.7898	3.7528	2.5817
H9	3.4587	3.7216	3.7634	4.3100	2.0684	2.2971	1.0922	1.7789		2.1746	2.4851	2.8620	3.8772	2.3309	3.1201	2.8314	3.8213	3.1799
C10	1.5369	2.1767	2.1695	2.1738	2.4006	3.2399	1.5293	2.1491	2.1746		1.0942	2.6193	3.5499	2.9247	2.8649	1.5481	2.1444	2.1645
H11	2.1471	2.4868	3.0571	2.4879	2.6293	3.5142	2.1390	3.0427	2.4851	1.0942		2.8375	3.8182	3.2426	2.6475	2.1630	2.4758	3.0597
C12	3.9417	4.7746	4.2485	4.1823	4.4738	5.0233	3.1757	3.5121	2.8620	2.6193	2.8375		1.0926	1.0871	1.0921	1.5434	2.1446	2.1670
H13	4.7019	5.6329	4.8858	4.7997	5.5124	6.0458	4.1697	4.3415	3.8772	3.5499	3.8182	1.0926		1.7589	1.7680	2.1814	2.4641	2.5058
H14	4.3380	5.0634	4.5387	4.8082	4.2454	4.6006	2.9189	3.1579	2.3309	2.9247	3.2426	1.0871	1.7589		1.7689	2.1926	3.0646	2.5255
H15	4.2434	4.9514	4.7861	4.3798	4.6239	5.2247	3.5309	4.1369	3.1201	2.8649	2.6475	1.0921	1.7680	1.7689		2.1776	2.4937	3.0733
C16	2.5237	3.4813	2.7732	2.7454	3.7979	4.5027	2.5679	2.7898	2.8314	1.5481	2.1630	1.5434	2.1814	2.1926	2.1776		1.0929	1.0942
H17	2.6796	3.6831	3.0362	2.4426	4.5423	5.3475	3.4810	3.7528	3.8213	2.1444	2.4758	2.1446	2.4641	3.0646	2.4937	1.0929		1.7653
H18	2.7528	3.7595	2.5510	3.0830	4.0985	4.6869	2.8069	2.5817	3.1799	2.1645	3.0597	2.1670	2.5058	2.5255	3.0733	1.0942	1.7653

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	108.864	C1	C10	H11	108.200
C1	C10	C16	109.778	H2	C1	H3	108.506
H2	C1	H4	108.790	H2	C1	C10	110.738
H3	C1	H4	108.403	H3	C1	C10	109.999
H4	C1	C10	110.345	O5	C7	H8	110.451
O5	C7	H9	109.614	O5	C7	C10	108.499
H6	O5	C7	107.168	C7	C10	H11	108.089
C7	C10	C16	113.114	H8	C7	H9	108.623
H8	C7	C10	108.654	H9	C7	C10	110.995
C10	C16	C12	115.828	C10	C16	H17	107.320
C10	C16	H18	108.793	H11	C10	C16	108.671
C12	C16	H17	107.650	C12	C16	H18	109.306
H13	C12	H14	107.594	H13	C12	H15	108.049
H13	C12	C16	110.529	H14	C12	H15	108.531
H14	C12	C16	111.755	H15	C12	C16	110.262
H17	C16	H18	107.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.465
2	H	0.182
3	H	0.138
4	H	0.145
5	O	-0.677
6	H	0.410
7	C	-0.010
8	H	0.122
9	H	0.132
10	C	-0.118
11	H	0.148
12	C	-0.467
13	H	0.153
14	H	0.149
15	H	0.152
16	C	-0.279
17	H	0.147
18	H	0.138

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	9.237	0.036	-0.022
y	0.036	8.444	-0.121
z	-0.022	-0.121	7.521

<r²> (average value of r²) Å²

<r²>	215.768
(<r²>)^1/2	14.689

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

using model chemistry: B2PLYP/6-31G*

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: B2PLYP/6-31G*

States and conformations

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