CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-50.513739
Energy at 298.15K	-50.526827
HF Energy	-49.990994
Nuclear repulsion energy	145.514328

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3680	3556	5.98
2	A	3152	3046	33.64
3	A	3132	3027	106.56
4	A	3125	3019	78.17
5	A	3116	3011	84.64
6	A	3095	2991	72.94
7	A	3087	2983	25.75
8	A	3067	2964	11.77
9	A	3028	2926	30.39
10	A	3022	2920	94.06
11	A	3019	2917	8.81
12	A	3015	2913	60.72
13	A	1541	1489	1.37
14	A	1537	1485	12.19
15	A	1533	1482	5.80
16	A	1526	1475	6.28
17	A	1521	1470	7.90
18	A	1513	1462	1.88
19	A	1458	1408	3.01
20	A	1451	1402	8.32
21	A	1440	1391	4.30
22	A	1416	1368	1.55
23	A	1379	1332	0.55
24	A	1354	1309	0.58
25	A	1311	1267	4.59
26	A	1265	1222	6.80
27	A	1245	1203	16.81
28	A	1208	1168	0.87
29	A	1173	1133	4.86
30	A	1129	1091	22.16
31	A	1056	1021	1.20
32	A	1051	1016	4.35
33	A	999	965	34.68
34	A	972	939	49.47
35	A	938	907	5.84
36	A	920	889	0.38
37	A	832	804	5.11
38	A	774	748	6.92
39	A	477	461	7.89
40	A	438	424	2.74
41	A	380	367	1.50
42	A	269	260	16.58
43	A	250	242	54.17
44	A	230	222	101.73
45	A	210	203	1.80
46	A	200	193	0.69
47	A	98	95	9.08
48	A	45	43	8.98

Unscaled Zero Point Vibrational Energy (zpe) 36337.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35113.2 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-31G

A	B	C
0.15675	0.07183	0.05386

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.786	1.733	-0.024
H2	-1.832	1.670	-0.382
H3	-0.796	1.985	1.061
H4	-0.268	2.555	-0.564
O5	-2.154	-0.881	-0.258
H6	-2.674	-1.639	0.103
C7	-0.811	-0.802	0.410
H8	-0.944	-0.605	1.500
H9	-0.277	-1.767	0.271
C10	-0.039	0.373	-0.262
H11	-0.019	0.161	-1.357
C12	2.350	-0.759	-0.194
H13	3.405	-0.592	0.114
H14	2.016	-1.719	0.255
H15	2.325	-0.869	-1.301
C16	1.446	0.447	0.257
H17	1.893	1.391	-0.129
H18	1.443	0.522	1.371

Atom - Atom Distances (Å)

	C1	H2	H3	H4	O5	H6	C7	H8	H9	C10	H11	C12	H13	H14	H15	C16	H17	H18
C1		1.1079	1.1141	1.1121	2.9592	3.8662	2.5712	2.7951	3.5483	1.5693	2.1985	4.0087	4.7944	4.4539	4.2510	2.5909	2.7026	2.8944
H2	1.1079		1.8049	1.8062	2.5737	3.4483	2.7888	3.0836	3.8281	2.2160	2.5520	4.8398	5.7264	5.1666	4.9563	3.5567	3.7442	3.8880
H3	1.1141	1.8049		1.8020	3.4347	4.1922	2.8614	2.6308	3.8686	2.2183	3.1264	4.3588	5.0184	4.7190	4.8433	2.8348	3.0000	2.6918
H4	1.1121	1.8062	1.8020		3.9314	4.8809	3.5374	3.8350	4.4020	2.2151	2.5339	4.2400	4.8847	4.9149	4.3577	2.8390	2.4934	3.2877
O5	2.9592	2.5737	3.4347	3.9314		0.9878	1.5019	2.1527	2.1421	2.4587	2.6175	4.5063	5.5794	4.2840	4.5985	3.8715	4.6430	4.1906
H6	3.8662	3.4483	4.1922	4.8809	0.9878		2.0650	2.4523	2.4063	3.3352	3.5245	5.1092	6.1690	4.6929	5.2490	4.6204	5.4856	4.8192
C7	2.5712	2.7888	2.8614	3.5374	1.5019	2.0650		1.1157	1.1119	1.5581	2.1625	3.2190	4.2325	2.9762	3.5730	2.5841	3.5232	2.7853
H8	2.7951	3.0836	2.6308	3.8350	2.1527	2.4523	1.1157		1.8180	2.2091	3.0991	3.7072	4.5649	3.3984	4.3125	2.8917	3.8325	2.6425
H9	3.5483	3.8281	3.8686	4.4020	2.1421	2.4063	1.1119	1.8180		2.2178	2.5362	2.8519	3.8685	2.2932	3.1695	2.8051	3.8523	3.0671
C10	1.5693	2.2160	2.2183	2.2151	2.4587	3.3352	1.5581	2.2091	2.2178		1.1152	2.6446	3.5967	2.9774	2.8650	1.5749	2.1880	2.2102
H11	2.1985	2.5520	3.1264	2.5339	2.6175	3.5245	2.1625	3.0991	2.5362	1.1152		2.7946	3.8018	3.2048	2.5604	2.1981	2.5833	3.1156
C12	4.0087	4.8398	4.3588	4.2400	4.5063	5.1092	3.2190	3.7072	2.8519	2.6446	2.7946		1.1119	1.1112	1.1124	1.5732	2.1988	2.2169
H13	4.7944	5.7264	5.0184	4.8847	5.5794	6.1690	4.2325	4.5649	3.8685	3.5967	3.8018	1.1119		1.7949	1.8014	2.2223	2.5054	2.5834
H14	4.4539	5.1666	4.7190	4.9149	4.2840	4.6929	2.9762	3.3984	2.2932	2.9774	3.2048	1.1112	1.7949		1.7995	2.2393	3.1358	2.5683
H15	4.2510	4.9563	4.8433	4.3577	4.5985	5.2490	3.5730	4.3125	3.1695	2.8650	2.5604	1.1124	1.8014	1.7995		2.2204	2.5814	3.1387
C16	2.5909	3.5567	2.8348	2.8390	3.8715	4.6204	2.5841	2.8917	2.8051	1.5749	2.1981	1.5732	2.2223	2.2393	2.2204		1.1140	1.1165
H17	2.7026	3.7442	3.0000	2.4934	4.6430	5.4856	3.5232	3.8325	3.8523	2.1880	2.5833	2.1988	2.5054	3.1358	2.5814	1.1140		1.7915
H18	2.8944	3.8880	2.6918	3.2877	4.1906	4.8192	2.7853	2.6425	3.0671	2.2102	3.1156	2.2169	2.5834	2.5683	3.1387	1.1165	1.7915

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	110.605	C1	C10	H11	108.785
C1	C10	C16	110.978	H2	C1	H3	108.639
H2	C1	H4	108.904	H2	C1	C10	110.556
H3	C1	H4	108.081	H3	C1	C10	110.364
H4	C1	C10	110.235	O5	C7	H8	109.766
O5	C7	H9	109.165	O5	C7	C10	106.914
H6	O5	C7	110.361	C7	C10	H11	106.811
C7	C10	C16	111.139	H8	C7	H9	109.397
H8	C7	C10	110.326	H9	C7	C10	111.231
C10	C16	C12	114.292	C10	C16	H17	107.687
C10	C16	H18	109.230	H11	C10	C16	108.379
C12	C16	H17	108.619	C12	C16	H18	109.852
H13	C12	H14	107.679	H13	C12	H15	108.168
H13	C12	C16	110.534	H14	C12	H15	108.056
H14	C12	C16	111.912	H15	C12	C16	110.360
H17	C16	H18	106.880

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-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: MP2/CEP-31G

States and conformations

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