CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G*

	hartrees
Energy at 0K	-272.642585
Energy at 298.15K
HF Energy	-272.359349
Nuclear repulsion energy	258.181681

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=FULLultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3780	3586	17.21
2	A	3182	3019	16.87
3	A	3156	2994	48.18
4	A	3149	2987	40.03
5	A	3139	2978	38.53
6	A	3098	2939	22.79
7	A	3081	2923	64.81
8	A	3074	2916	60.59
9	A	3069	2912	15.68
10	A	3058	2901	19.86
11	A	3052	2896	9.46
12	A	3011	2857	47.48
13	A	1572	1492	2.19
14	A	1560	1480	5.23
15	A	1557	1477	8.51
16	A	1552	1472	4.22
17	A	1545	1466	5.44
18	A	1536	1457	1.29
19	A	1492	1416	4.18
20	A	1462	1387	2.71
21	A	1451	1377	4.27
22	A	1430	1357	1.28
23	A	1399	1327	3.70
24	A	1365	1295	2.08
25	A	1334	1266	10.86
26	A	1296	1229	1.51
27	A	1277	1212	37.02
28	A	1213	1151	0.39
29	A	1202	1140	5.88
30	A	1149	1090	5.61
31	A	1092	1036	77.73
32	A	1066	1011	1.55
33	A	1047	993	20.22
34	A	1001	950	5.37
35	A	951	902	1.68
36	A	933	885	1.29
37	A	842	799	3.74
38	A	779	740	5.17
39	A	501	476	6.83
40	A	450	427	1.61
41	A	397	377	2.20
42	A	285	270	5.90
43	A	274	260	72.87
44	A	252	239	42.10
45	A	232	220	2.23
46	A	223	212	2.15
47	A	120	114	4.07
48	A	75	71	4.42

Unscaled Zero Point Vibrational Energy (zpe) 36880.5 cm^-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 34988.6 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=FULLultrafine/6-31G*

A	B	C
0.16563	0.07549	0.05645

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.790	1.681	-0.009
H2	-1.820	1.620	-0.365
H3	-0.813	1.905	1.064
H4	-0.296	2.517	-0.515
O5	-2.087	-0.865	-0.232
H6	-2.568	-1.600	0.170
C7	-0.793	-0.804	0.354
H8	-0.851	-0.649	1.443
H9	-0.238	-1.737	0.182
C10	-0.044	0.370	-0.270
H11	-0.023	0.192	-1.353
C12	2.300	-0.725	-0.169
H13	3.332	-0.551	0.150
H14	1.974	-1.669	0.277
H15	2.304	-0.854	-1.256
C16	1.404	0.449	0.238
H17	1.845	1.378	-0.141
H18	1.394	0.543	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		1.0914	1.0962	1.0945	2.8663	3.7367	2.5113	2.7469	3.4680	1.5315	2.1480	3.9198	4.6908	4.3529	4.1903	2.5285	2.6559	2.8048
H2	1.0914		1.7711	1.7747	2.5027	3.3487	2.7286	3.0592	3.7510	2.1740	2.4992	4.7447	5.6147	5.0621	4.8912	3.4825	3.6800	3.7911
H3	1.0962	1.7711		1.7701	3.3132	4.0213	2.8007	2.5830	3.7915	2.1745	3.0662	4.2576	4.9042	4.6000	4.7656	2.7778	2.9656	2.6077
H4	1.0945	1.7747	1.7701		3.8371	4.7519	3.4678	3.7638	4.3108	2.1758	2.4862	4.1675	4.7978	4.8270	4.3213	2.7808	2.4540	3.1883
O5	2.8663	2.5027	3.3132	3.8371		0.9660	1.4219	2.0932	2.0855	2.3871	2.5760	4.3897	5.4415	4.1714	4.5088	3.7592	4.5275	4.0681
H6	3.7367	3.3487	4.0213	4.7519	0.9660		1.9549	2.3405	2.3341	3.2317	3.4656	4.9579	5.9929	4.5446	5.1310	4.4699	5.3330	4.6528
C7	2.5113	2.7286	2.8007	3.4678	1.4219	1.9549		1.1024	1.0991	1.5248	2.1206	3.1373	4.1373	2.9000	3.4901	2.5309	3.4582	2.7486
H8	2.7469	3.0592	2.5830	3.7638	2.0932	2.3405	1.1024		1.7748	2.1503	3.0355	3.5399	4.3791	3.2216	4.1568	2.7820	3.7263	2.5444
H9	3.4680	3.7510	3.7915	4.3108	2.0855	2.3341	1.0991	1.7748		2.1631	2.4747	2.7550	3.7622	2.2158	3.0510	2.7344	3.7610	3.0312
C10	1.5315	2.1740	2.1745	2.1758	2.3871	3.2317	1.5248	2.1503	2.1631		1.0980	2.5891	3.5248	2.9204	2.8256	1.5366	2.1453	2.1602
H11	2.1480	2.4992	3.0662	2.4862	2.5760	3.4656	2.1206	3.0355	2.4747	1.0980		2.7640	3.7508	3.1797	2.5532	2.1526	2.5226	3.0567
C12	3.9198	4.7447	4.2576	4.1675	4.3897	4.9579	3.1373	3.5399	2.7550	2.5891	2.7640		1.0940	1.0934	1.0947	1.5319	2.1513	2.1635
H13	4.6908	5.6147	4.9042	4.7978	5.4415	5.9929	4.1373	4.3791	3.7622	3.5248	3.7508	1.0940		1.7628	1.7677	2.1741	2.4530	2.5199
H14	4.3529	5.0621	4.6000	4.8270	4.1714	4.5446	2.9000	3.2216	2.2158	2.9204	3.1797	1.0934	1.7628		1.7670	2.1933	3.0775	2.5180
H15	4.1903	4.8912	4.7656	4.3213	4.5088	5.1310	3.4901	4.1568	3.0510	2.8256	2.5532	1.0947	1.7677	1.7670		2.1773	2.5366	3.0785
C16	2.5285	3.4825	2.7778	2.7808	3.7592	4.4699	2.5309	2.7820	2.7344	1.5366	2.1526	1.5319	2.1741	2.1933	2.1773		1.0961	1.0980
H17	2.6559	3.6800	2.9656	2.4540	4.5275	5.3330	3.4582	3.7263	3.7610	2.1453	2.5226	2.1513	2.4530	3.0775	2.5366	1.0961		1.7522
H18	2.8048	3.7911	2.6077	3.1883	4.0681	4.6528	2.7486	2.5444	3.0312	2.1602	3.0567	2.1635	2.5199	2.5180	3.0785	1.0980	1.7522

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	110.511	C1	C10	H11	108.423
C1	C10	C16	111.001	H2	C1	H3	108.119
H2	C1	H4	108.560	H2	C1	C10	110.841
H3	C1	H4	107.812	H3	C1	C10	110.602
H4	C1	C10	110.802	O5	C7	H8	111.414
O5	C7	H9	110.987	O5	C7	C10	108.164
H6	O5	C7	108.392	C7	C10	H11	106.775
C7	C10	C16	111.528	H8	C7	H9	107.453
H8	C7	C10	108.804	H9	C7	C10	110.000
C10	C16	C12	115.085	C10	C16	H17	107.980
C10	C16	H18	109.026	H11	C10	C16	108.439
C12	C16	H17	108.764	C12	C16	H18	109.597
H13	C12	H14	107.389	H13	C12	H15	107.736
H13	C12	C16	110.673	H14	C12	H15	107.715
H14	C12	C16	112.249	H15	C12	C16	110.888
H17	C16	H18	105.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULLultrafine/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=FULLultrafine/6-31G*

States and conformations

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