CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-50.584545
Energy at 298.15K	-50.597594
HF Energy	-50.006295
Nuclear repulsion energy	146.280689

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3631	3544	7.21
2	A	3096	3022	24.27
3	A	3069	2995	72.66
4	A	3063	2990	62.57
5	A	3051	2978	69.18
6	A	3033	2960	65.22
7	A	3016	2944	16.97
8	A	2980	2908	24.02
9	A	2963	2892	20.34
10	A	2957	2886	79.57
11	A	2952	2881	5.99
12	A	2949	2878	44.53
13	A	1538	1502	2.35
14	A	1536	1499	5.94
15	A	1532	1495	11.57
16	A	1526	1489	4.90
17	A	1519	1482	6.41
18	A	1508	1472	2.11
19	A	1451	1416	3.14
20	A	1447	1412	8.18
21	A	1432	1398	3.62
22	A	1404	1370	1.41
23	A	1363	1331	1.23
24	A	1337	1305	0.40
25	A	1300	1269	5.07
26	A	1257	1226	7.67
27	A	1230	1201	14.76
28	A	1197	1168	0.49
29	A	1169	1141	5.53
30	A	1113	1087	18.93
31	A	1045	1020	0.29
32	A	1041	1016	12.25
33	A	985	961	52.61
34	A	966	942	32.49
35	A	919	897	2.45
36	A	911	889	0.06
37	A	817	798	5.39
38	A	759	741	4.77
39	A	478	467	8.73
40	A	429	419	2.42
41	A	378	369	2.04
42	A	272	266	11.51
43	A	235	229	59.52
44	A	223	218	54.25
45	A	206	201	28.70
46	A	190	185	12.62
47	A	98	95	6.52
48	A	33	33	7.77

Unscaled Zero Point Vibrational Energy (zpe) 35801.6 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 34942.4 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 MP2/CEP-121G

A	B	C
0.15930	0.07260	0.05425

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.806	1.719	-0.010
H2	-1.841	1.655	-0.376
H3	-0.830	1.933	1.076
H4	-0.298	2.561	-0.514
O5	-2.151	-0.866	-0.240
H6	-2.634	-1.660	0.082
C7	-0.782	-0.813	0.368
H8	-0.864	-0.663	1.463
H9	-0.260	-1.765	0.163
C10	-0.040	0.385	-0.280
H11	-0.020	0.198	-1.372
C12	2.342	-0.743	-0.166
H13	3.398	-0.541	0.086
H14	2.045	-1.665	0.362
H15	2.277	-0.930	-1.252
C16	1.440	0.474	0.231
H17	1.883	1.397	-0.187
H18	1.433	0.590	1.334

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1001	1.1068	1.1045	2.9238	3.8436	2.5609	2.8019	3.5308	1.5620	2.1884	3.9995	4.7736	4.4411	4.2500	2.5793	2.7139	2.8446
H2	1.1001		1.7914	1.7944	2.5436	3.4390	2.7864	3.1163	3.8053	2.2051	2.5354	4.8259	5.6987	5.1642	4.9394	3.5394	3.7377	3.8438
H3	1.1068	1.7914		1.7909	3.3632	4.1414	2.8362	2.6247	3.8508	2.2042	3.1081	4.3315	4.9972	4.6606	4.8233	2.8274	3.0400	2.6435
H4	1.1045	1.7944	1.7909		3.9054	4.8608	3.5208	3.8243	4.3780	2.2033	2.5289	4.2431	4.8618	4.9109	4.3994	2.8163	2.4936	3.2086
O5	2.9238	2.5436	3.3632	3.9054		0.9836	1.4981	2.1444	2.1318	2.4539	2.6371	4.4955	5.5677	4.3139	4.5421	3.8617	4.6261	4.1764
H6	3.8436	3.4390	4.1414	4.8608	0.9836		2.0560	2.4566	2.3779	3.3229	3.5214	5.0664	6.1349	4.6880	5.1410	4.6017	5.4614	4.8138
C7	2.5609	2.7864	2.8362	3.5208	1.4981	2.0560		1.1089	1.1046	1.5514	2.1522	3.1708	4.1987	2.9535	3.4636	2.5721	3.5073	2.7950
H8	2.8019	3.1163	2.6247	3.8243	2.1444	2.4566	1.1089		1.8084	2.1950	3.0815	3.5973	4.4807	3.2684	4.1605	2.8496	3.8100	2.6198
H9	3.5308	3.8053	3.8508	4.3780	2.1318	2.3779	1.1046	1.8084		2.2057	2.5030	2.8149	3.8577	2.3161	3.0220	2.8117	3.8358	3.1279
C10	1.5620	2.2051	2.2042	2.2033	2.4539	3.3229	1.5514	2.1950	2.2057		1.1082	2.6385	3.5793	2.9944	2.8357	1.5689	2.1757	2.1952
H11	2.1884	2.5354	3.1081	2.5289	2.6371	3.5214	2.1522	3.0815	2.5030	1.1082		2.8148	3.7888	3.2782	2.5615	2.1866	2.5433	3.0970
C12	3.9995	4.8259	4.3315	4.2431	4.4955	5.0664	3.1708	3.5973	2.8149	2.6385	2.8148		1.1036	1.1034	1.1048	1.5657	2.1889	2.2030
H13	4.7736	5.6987	4.9972	4.8618	5.5677	6.1349	4.1987	4.4807	3.8577	3.5793	3.7888	1.1036		1.7803	1.7885	2.2099	2.4748	2.5884
H14	4.4411	5.1642	4.6606	4.9109	4.3139	4.6880	2.9535	3.2684	2.3161	2.9944	3.2782	1.1034	1.7803		1.7890	2.2269	3.1156	2.5314
H15	4.2500	4.9394	4.8233	4.3994	4.5421	5.1410	3.4636	4.1605	3.0220	2.8357	2.5615	1.1048	1.7885	1.7890		2.2071	2.5895	3.1165
C16	2.5793	3.5394	2.8274	2.8163	3.8617	4.6017	2.5721	2.8496	2.8117	1.5689	2.1866	1.5657	2.2099	2.2269	2.2071		1.1063	1.1090
H17	2.7139	3.7377	3.0400	2.4936	4.6261	5.4614	3.5073	3.8100	3.8358	2.1757	2.5433	2.1889	2.4748	3.1156	2.5895	1.1063		1.7797
H18	2.8446	3.8438	2.6435	3.2086	4.1764	4.8138	2.7950	2.6198	3.1279	2.1952	3.0970	2.2030	2.5884	2.5314	3.1165	1.1090	1.7797

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	110.679	C1	C10	H11	108.894
C1	C10	C16	110.941	H2	C1	H3	108.530
H2	C1	H4	108.969	H2	C1	C10	110.662
H3	C1	H4	108.170	H3	C1	C10	110.193
H4	C1	C10	110.255	O5	C7	H8	109.782
O5	C7	H9	109.046	O5	C7	C10	107.147
H6	O5	C7	110.154	C7	C10	H11	106.855
C7	C10	C16	111.037	H8	C7	H9	109.570
H8	C7	C10	110.081	H9	C7	C10	111.174
C10	C16	C12	114.648	C10	C16	H17	107.580
C10	C16	H18	108.911	H11	C10	C16	108.295
C12	C16	H17	108.784	C12	C16	H18	109.722
H13	C12	H14	107.545	H13	C12	H15	108.168
H13	C12	C16	110.569	H14	C12	H15	108.225
H14	C12	C16	111.925	H15	C12	C16	110.279
H17	C16	H18	106.900

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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