CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-272.239401
Energy at 298.15K	-272.252914
HF Energy	-271.231867
Nuclear repulsion energy	259.419637

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3856	3652	20.80
2	A	3195	3026	13.06
3	A	3173	3005	39.54
4	A	3162	2995	33.03
5	A	3153	2986	37.02
6	A	3117	2952	21.45
7	A	3095	2931	80.07
8	A	3078	2915	9.09
9	A	3074	2912	38.89
10	A	3069	2907	9.87
11	A	3063	2901	10.40
12	A	3019	2859	49.77
13	A	1563	1480	1.82
14	A	1552	1470	10.13
15	A	1546	1464	13.95
16	A	1539	1457	5.61
17	A	1534	1453	7.19
18	A	1524	1443	3.12
19	A	1493	1414	2.43
20	A	1450	1374	6.05
21	A	1442	1366	11.27
22	A	1421	1346	0.20
23	A	1393	1319	2.53
24	A	1359	1287	1.68
25	A	1333	1263	11.91
26	A	1301	1232	4.00
27	A	1278	1210	34.91
28	A	1217	1153	1.40
29	A	1204	1140	5.64
30	A	1154	1093	6.69
31	A	1111	1053	74.91
32	A	1080	1023	2.32
33	A	1049	993	18.72
34	A	1000	947	5.95
35	A	948	898	1.79
36	A	945	895	1.54
37	A	844	800	4.19
38	A	778	737	5.55
39	A	510	483	7.79
40	A	450	426	1.31
41	A	406	384	2.80
42	A	298	282	12.36
43	A	272	258	88.41
44	A	248	235	24.75
45	A	239	226	16.95
46	A	223	211	0.07
47	A	125	119	3.03
48	A	85	81	4.27

Unscaled Zero Point Vibrational Energy (zpe) 36983.1 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 35026.7 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=FULL/6-311G*

A	B	C
0.16770	0.07687	0.05709

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.818	1.657	0.016
H2	-1.839	1.598	-0.359
H3	-0.863	1.823	1.098
H4	-0.328	2.524	-0.436
O5	-2.083	-0.854	-0.190
H6	-2.513	-1.640	0.155
C7	-0.751	-0.825	0.308
H8	-0.743	-0.736	1.406
H9	-0.225	-1.749	0.037
C10	-0.046	0.378	-0.292
H11	-0.030	0.231	-1.380
C12	2.284	-0.719	-0.133
H13	3.330	-0.509	0.104
H14	1.998	-1.612	0.426
H15	2.226	-0.958	-1.199
C16	1.400	0.481	0.203
H17	1.840	1.384	-0.235
H18	1.392	0.644	1.288

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.0897	1.0954	1.0936	2.8194	3.7100	2.5008	2.7691	3.4574	1.5258	2.1464	3.9101	4.6801	4.3344	4.1930	2.5168	2.6836	2.7431
H2	1.0897		1.7683	1.7736	2.4695	3.3469	2.7388	3.1253	3.7366	2.1698	2.4867	4.7345	5.6007	5.0640	4.8744	3.4712	3.6872	3.7495
H3	1.0954	1.7683		1.7696	3.2114	3.9503	2.7663	2.5809	3.7807	2.1655	3.0617	4.2289	4.8999	4.5212	4.7493	2.7790	3.0458	2.5514
H4	1.0936	1.7736	1.7696		3.8145	4.7393	3.4574	3.7682	4.3006	2.1699	2.4984	4.1756	4.7830	4.8237	4.3858	2.7512	2.4584	3.0769
O5	2.8194	2.4695	3.2114	3.8145		0.9600	1.4222	2.0876	2.0748	2.3827	2.6092	4.3692	5.4315	4.1966	4.4266	3.7500	4.5165	4.0620
H6	3.7100	3.3469	3.9503	4.7393	0.9600		1.9468	2.3486	2.2934	3.2181	3.4669	4.8925	5.9510	4.5192	4.9750	4.4502	5.3143	4.6630
C7	2.5008	2.7388	2.7663	3.4574	1.4222	1.9468		1.1020	1.0968	1.5182	2.1181	3.0686	4.0980	2.8621	3.3393	2.5184	3.4481	2.7768
H8	2.7691	3.1253	2.5809	3.7682	2.0876	2.3486	1.1020		1.7802	2.1473	3.0348	3.3957	4.2816	3.0399	3.9560	2.7422	3.7228	2.5445
H9	3.4574	3.7366	3.7807	4.3006	2.0748	2.2934	1.0968	1.7802		2.1593	2.4424	2.7171	3.7651	2.2612	2.8563	2.7636	3.7619	3.1472
C10	1.5258	2.1698	2.1655	2.1699	2.3827	3.2181	1.5182	2.1473	2.1593		1.0988	2.5797	3.5124	2.9417	2.7872	1.5309	2.1382	2.1524
H11	2.1464	2.4867	3.0617	2.4984	2.6092	3.4669	2.1181	3.0348	2.4424	1.0988		2.7949	3.7469	3.2825	2.5565	2.1477	2.4780	3.0519
C12	3.9101	4.7345	4.2289	4.1756	4.3692	4.8925	3.0686	3.3957	2.7171	2.5797	2.7949		1.0928	1.0918	1.0938	1.5281	2.1517	2.1623
H13	4.6801	5.6007	4.8999	4.7830	5.4315	5.9510	4.0980	4.2816	3.7651	3.5124	3.7469	1.0928		1.7585	1.7658	2.1717	2.4327	2.5475
H14	4.3344	5.0640	4.5212	4.8237	4.1966	4.5192	2.8621	3.0399	2.2612	2.9417	3.2825	1.0918	1.7585		1.7666	2.1885	3.0721	2.4904
H15	4.1930	4.8744	4.7493	4.3858	4.4266	4.9750	3.3393	3.9560	2.8563	2.7872	2.5565	1.0938	1.7658	1.7666		2.1724	2.5622	3.0742
C16	2.5168	3.4712	2.7790	2.7512	3.7500	4.4502	2.5184	2.7422	2.7636	1.5309	2.1477	1.5281	2.1717	2.1885	2.1724		1.0958	1.0978
H17	2.6836	3.6872	3.0458	2.4584	4.5165	5.3143	3.4481	3.7228	3.7619	2.1382	2.4780	2.1517	2.4327	3.0721	2.5622	1.0958		1.7515
H18	2.7431	3.7495	2.5514	3.0769	4.0620	4.6630	2.7768	2.5445	3.1472	2.1524	3.0519	2.1623	2.5475	2.4904	3.0742	1.0978	1.7515

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	110.478	C1	C10	H11	108.637
C1	C10	C16	110.847	H2	C1	H3	108.049
H2	C1	H4	108.656	H2	C1	C10	111.020
H3	C1	H4	107.886	H3	C1	C10	110.331
H4	C1	C10	110.794	O5	C7	H8	110.954
O5	C7	H9	110.239	O5	C7	C10	108.209
H6	O5	C7	108.046	C7	C10	H11	106.977
C7	C10	C16	111.366	H8	C7	H9	108.113
H8	C7	C10	109.037	H9	C7	C10	110.286
C10	C16	C12	114.986	C10	C16	H17	107.834
C10	C16	H18	108.818	H11	C10	C16	108.398
C12	C16	H17	109.063	C12	C16	H18	109.780
H13	C12	H14	107.213	H13	C12	H15	107.715
H13	C12	C16	110.818	H14	C12	H15	107.860
H14	C12	C16	112.228	H15	C12	C16	110.812
H17	C16	H18	105.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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