CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-270.260848
Energy at 298.15K	-270.274403
HF Energy	-269.680041
Nuclear repulsion energy	256.219364

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3342	0.36
2	A	3195	3039	8.78
3	A	3162	3008	40.79
4	A	3151	2998	32.51
5	A	3144	2991	33.56
6	A	3112	2960	19.00
7	A	3095	2944	47.66
8	A	3084	2934	25.59
9	A	3077	2927	2.57
10	A	3075	2925	32.35
11	A	3067	2917	12.37
12	A	3028	2880	35.84
13	A	1624	1545	2.35
14	A	1613	1535	7.01
15	A	1608	1530	6.20
16	A	1603	1525	5.46
17	A	1594	1517	7.91
18	A	1585	1508	1.85
19	A	1498	1425	2.60
20	A	1491	1419	9.28
21	A	1470	1399	5.78
22	A	1446	1376	1.01
23	A	1413	1344	0.71
24	A	1397	1329	0.69
25	A	1363	1296	5.70
26	A	1309	1246	1.79
27	A	1288	1225	28.91
28	A	1228	1168	0.91
29	A	1204	1145	7.52
30	A	1156	1099	10.44
31	A	1066	1014	0.93
32	A	1048	997	5.44
33	A	1023	973	23.85
34	A	1016	966	45.20
35	A	973	926	1.76
36	A	920	875	1.45
37	A	846	805	3.68
38	A	785	747	8.39
39	A	505	480	5.88
40	A	449	427	2.29
41	A	405	385	2.72
42	A	298	284	7.58
43	A	275	262	74.69
44	A	265	253	46.43
45	A	236	224	11.12
46	A	231	220	1.09
47	A	128	121	3.95
48	A	91	87	4.24

Unscaled Zero Point Vibrational Energy (zpe) 37074.3 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 35268.8 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 MP2/3-21G*

A	B	C
0.16733	0.07359	0.05573

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

Geometric Data calculated at MP2/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.824	1.661	-0.006
H2	-1.857	1.526	-0.331
H3	-0.814	1.881	1.070
H4	-0.374	2.506	-0.539
O5	-2.120	-0.842	-0.240
H6	-2.641	-1.560	0.206
C7	-0.773	-0.827	0.363
H8	-0.815	-0.670	1.452
H9	-0.241	-1.768	0.168
C10	-0.034	0.358	-0.278
H11	-0.010	0.178	-1.362
C12	2.338	-0.710	-0.176
H13	3.365	-0.538	0.165
H14	1.995	-1.658	0.249
H15	2.347	-0.804	-1.268
C16	1.420	0.467	0.247
H17	1.850	1.404	-0.131
H18	1.393	0.546	1.343

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0917	1.0978	1.0958	2.8285	3.7036	2.5154	2.7490	3.4819	1.5478	2.1677	3.9559	4.7343	4.3617	4.2106	2.5543	2.6892	2.8246
H2	1.0917		1.7822	1.7900	2.3844	3.2282	2.6817	3.0144	3.7023	2.1660	2.5083	4.7566	5.6374	5.0310	4.8979	3.4923	3.7147	3.7853
H3	1.0978	1.7822		1.7811	3.2919	3.9900	2.7988	2.5790	3.8017	2.1784	3.0752	4.2664	4.9130	4.5922	4.7616	2.7688	2.9610	2.5940
H4	1.0958	1.7900	1.7811		3.7878	4.7139	3.4755	3.7739	4.3334	2.1898	2.4952	4.2223	4.8724	4.8547	4.3468	2.8269	2.5149	3.2414
O5	2.8285	2.3844	3.2919	3.7878		0.9923	1.4756	2.1443	2.1338	2.4074	2.5988	4.4606	5.5087	4.2231	4.5845	3.8060	4.5629	4.0958
H6	3.7036	3.2282	3.9900	4.7139	0.9923		2.0124	2.3834	2.4092	3.2727	3.5216	5.0655	6.0927	4.6368	5.2562	4.5391	5.3913	4.6904
C7	2.5154	2.6817	2.7988	3.4755	1.4756	2.0124		1.1016	1.0983	1.5372	2.1372	3.1600	4.1534	2.8923	3.5214	2.5495	3.4790	2.7457
H8	2.7490	3.0144	2.5790	3.7739	2.1443	2.3834	1.1016		1.7846	2.1593	3.0473	3.5490	4.3760	3.2122	4.1737	2.7821	3.7297	2.5226
H9	3.4819	3.7023	3.8017	4.3334	2.1338	2.4092	1.0983	1.7846		2.1821	2.4858	2.8088	3.8103	2.2398	3.1129	2.7859	3.8108	3.0666
C10	1.5478	2.1660	2.1784	2.1898	2.4074	3.2727	1.5372	2.1593	2.1821		1.0981	2.6033	3.5430	2.9083	2.8287	1.5498	2.1596	2.1682
H11	2.1677	2.5083	3.0752	2.4952	2.5988	3.5216	2.1372	3.0473	2.4858	1.0981		2.7760	3.7725	3.1596	2.5555	2.1716	2.5443	3.0690
C12	3.9559	4.7566	4.2664	4.2223	4.4606	5.0655	3.1600	3.5490	2.8088	2.6033	2.7760		1.0958	1.0945	1.0959	1.5519	2.1703	2.1863
H13	4.7343	5.6374	4.9130	4.8724	5.5087	6.0927	4.1534	4.3760	3.8103	3.5430	3.7725	1.0958		1.7723	1.7774	2.1912	2.4810	2.5405
H14	4.3617	5.0310	4.5922	4.8547	4.2231	4.6368	2.8923	3.2122	2.2398	2.9083	3.1596	1.0945	1.7723		1.7761	2.2019	3.0893	2.5333
H15	4.2106	4.8979	4.7616	4.3468	4.5845	5.2562	3.5214	4.1737	3.1129	2.8287	2.5555	1.0959	1.7774	1.7761		2.1849	2.5333	3.0910
C16	2.5543	3.4923	2.7688	2.8269	3.8060	4.5391	2.5495	2.7821	2.7859	1.5498	2.1716	1.5519	2.1912	2.2019	2.1849		1.0981	1.0993
H17	2.6892	3.7147	2.9610	2.5149	4.5629	5.3913	3.4790	3.7297	3.8108	2.1596	2.5443	2.1703	2.4810	3.0893	2.5333	1.0981		1.7666
H18	2.8246	3.7853	2.5940	3.2414	4.0958	4.6904	2.7457	2.5226	3.0666	2.1682	3.0690	2.1863	2.5405	2.5333	3.0910	1.0993	1.7666

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	109.246	C1	C10	H11	108.837
C1	C10	C16	111.094	H2	C1	H3	108.973
H2	C1	H4	109.827	H2	C1	C10	109.069
H3	C1	H4	108.570	H3	C1	C10	109.682
H4	C1	C10	110.695	O5	C7	H8	111.792
O5	C7	H9	111.144	O5	C7	C10	106.062
H6	O5	C7	107.640	C7	C10	H11	107.206
C7	C10	C16	111.352	H8	C7	H9	108.435
H8	C7	C10	108.707	H9	C7	C10	110.676
C10	C16	C12	114.134	C10	C16	H17	108.076
C10	C16	H18	108.671	H11	C10	C16	108.997
C12	C16	H17	108.758	C12	C16	H18	109.929
H13	C12	H14	108.032	H13	C12	H15	108.380
H13	C12	C16	110.515	H14	C12	H15	108.359
H14	C12	C16	111.445	H15	C12	C16	110.018
H17	C16	H18	107.023

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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