CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-272.094529
Energy at 298.15K	-272.108029
HF Energy	-271.176474
Nuclear repulsion energy	258.553092

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3826	3590	22.81
2	A	3208	3010	14.14
3	A	3183	2986	40.97
4	A	3175	2979	33.86
5	A	3165	2970	34.79
6	A	3125	2932	21.20
7	A	3105	2914	91.97
8	A	3098	2907	12.69
9	A	3095	2904	17.12
10	A	3085	2894	16.50
11	A	3078	2888	7.83
12	A	3041	2853	40.51
13	A	1589	1491	2.11
14	A	1571	1474	6.05
15	A	1568	1471	11.02
16	A	1562	1466	4.66
17	A	1558	1462	4.23
18	A	1550	1454	2.72
19	A	1513	1420	3.31
20	A	1480	1388	3.25
21	A	1470	1379	7.83
22	A	1451	1362	0.63
23	A	1417	1329	4.28
24	A	1379	1294	0.62
25	A	1350	1266	14.63
26	A	1312	1231	2.99
27	A	1295	1215	37.70
28	A	1231	1155	0.55
29	A	1219	1144	6.45
30	A	1169	1097	6.34
31	A	1130	1060	75.21
32	A	1089	1022	1.65
33	A	1062	997	13.69
34	A	1013	950	5.70
35	A	960	901	1.90
36	A	952	893	1.20
37	A	855	802	3.71
38	A	789	740	4.93
39	A	511	479	6.89
40	A	458	430	1.70
41	A	406	381	2.23
42	A	294	276	8.05
43	A	278	261	86.76
44	A	254	238	35.04
45	A	239	224	2.82
46	A	225	211	0.72
47	A	121	114	4.03
48	A	72	68	5.03

Unscaled Zero Point Vibrational Energy (zpe) 37286.1 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 34985.5 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 MP3=FULL/6-31G*

A	B	C
0.16619	0.07587	0.05669

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.790	1.677	-0.008
H2	-1.820	1.614	-0.365
H3	-0.811	1.895	1.067
H4	-0.294	2.513	-0.513
O5	-2.081	-0.863	-0.231
H6	-2.564	-1.597	0.170
C7	-0.787	-0.802	0.354
H8	-0.846	-0.645	1.444
H9	-0.233	-1.736	0.182
C10	-0.044	0.369	-0.272
H11	-0.023	0.190	-1.356
C12	2.292	-0.724	-0.168
H13	3.325	-0.550	0.149
H14	1.965	-1.666	0.282
H15	2.292	-0.855	-1.256
C16	1.400	0.451	0.237
H17	1.841	1.379	-0.145
H18	1.388	0.546	1.331

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0922	1.0969	1.0951	2.8579	3.7281	2.5053	2.7385	3.4632	1.5287	2.1480	3.9104	4.6816	4.3414	4.1792	2.5218	2.6517	2.7957
H2	1.0922		1.7739	1.7771	2.4942	3.3393	2.7242	3.0530	3.7471	2.1713	2.4975	4.7349	5.6056	5.0501	4.8786	3.4764	3.6758	3.7830
H3	1.0969	1.7739		1.7727	3.3024	4.0094	2.7902	2.5680	3.7821	2.1704	3.0653	4.2449	4.8919	4.5832	4.7527	2.7687	2.9615	2.5937
H4	1.0951	1.7771	1.7727		3.8299	4.7446	3.4618	3.7553	4.3058	2.1721	2.4857	4.1581	4.7874	4.8166	4.3111	2.7723	2.4458	3.1779
O5	2.8579	2.4942	3.3024	3.8299		0.9661	1.4214	2.0927	2.0854	2.3811	2.5708	4.3762	5.4290	4.1568	4.4917	3.7502	4.5191	4.0577
H6	3.7281	3.3393	4.0094	4.7446	0.9661		1.9552	2.3413	2.3352	3.2268	3.4611	4.9458	5.9820	4.5308	5.1153	4.4624	5.3262	4.6438
C7	2.5053	2.7242	2.7902	3.4618	1.4214	1.9552		1.1028	1.0995	1.5217	2.1195	3.1246	4.1255	2.8854	3.4752	2.5235	3.4523	2.7399
H8	2.7385	3.0530	2.5680	3.7553	2.0927	2.3413	1.1028		1.7777	2.1481	3.0352	3.5293	4.3690	3.2086	4.1451	2.7753	3.7208	2.5345
H9	3.4632	3.7471	3.7821	4.3058	2.0854	2.3352	1.0995	1.7777		2.1615	2.4738	2.7429	3.7512	2.2012	3.0364	2.7298	3.7572	3.0264
C10	1.5287	2.1713	2.1704	2.1721	2.3811	3.2268	1.5217	2.1481	2.1615		1.0988	2.5814	3.5174	2.9125	2.8147	1.5330	2.1428	2.1570
H11	2.1480	2.4975	3.0653	2.4857	2.5708	3.4611	2.1195	3.0352	2.4738	1.0988		2.7584	3.7450	3.1751	2.5424	2.1516	2.5213	3.0561
C12	3.9104	4.7349	4.2449	4.1581	4.3762	4.9458	3.1246	3.5293	2.7429	2.5814	2.7584		1.0947	1.0941	1.0953	1.5299	2.1516	2.1635
H13	4.6816	5.6056	4.8919	4.7874	5.4290	5.9820	4.1255	4.3690	3.7512	3.5174	3.7450	1.0947		1.7651	1.7703	2.1714	2.4514	2.5202
H14	4.3414	5.0501	4.5832	4.8166	4.1568	4.5308	2.8854	3.2086	2.2012	2.9125	3.1751	1.0941	1.7651		1.7692	2.1913	3.0778	2.5156
H15	4.1792	4.8786	4.7527	4.3111	4.4917	5.1153	3.4752	4.1451	3.0364	2.8147	2.5424	1.0953	1.7703	1.7692		2.1744	2.5356	3.0779
C16	2.5218	3.4764	2.7687	2.7723	3.7502	4.4624	2.5235	2.7753	2.7298	1.5330	2.1516	1.5299	2.1714	2.1913	2.1744		1.0969	1.0989
H17	2.6517	3.6758	2.9615	2.4458	4.5191	5.3262	3.4523	3.7208	3.7572	2.1428	2.5213	2.1516	2.4514	3.0778	2.5356	1.0969		1.7547
H18	2.7957	3.7830	2.5937	3.1779	4.0577	4.6438	2.7399	2.5345	3.0264	2.1570	3.0561	2.1635	2.5202	2.5156	3.0779	1.0989	1.7547

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	110.428	C1	C10	H11	108.565
C1	C10	C16	110.902	H2	C1	H3	108.264
H2	C1	H4	108.676	H2	C1	C10	110.777
H3	C1	H4	107.944	H3	C1	C10	110.426
H4	C1	C10	110.664	O5	C7	H8	111.373
O5	C7	H9	110.988	O5	C7	C10	107.955
H6	O5	C7	108.445	C7	C10	H11	106.849
C7	C10	C16	111.397	H8	C7	H9	107.639
H8	C7	C10	108.812	H9	C7	C10	110.058
C10	C16	C12	114.869	C10	C16	H17	107.986
C10	C16	H18	108.962	H11	C10	C16	108.555
C12	C16	H17	108.873	C12	C16	H18	109.683
H13	C12	H14	107.498	H13	C12	H15	107.869
H13	C12	C16	110.555	H14	C12	H15	107.817
H14	C12	C16	112.180	H15	C12	C16	110.749
H17	C16	H18	106.095

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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