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	hartrees
Energy at 0K	-232.877415
Energy at 298.15K	-232.888782
HF Energy	-232.148013
Nuclear repulsion energy	193.686253

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3737	3521	14.52
2	A	3219	3032	18.33
3	A	3209	3024	16.26
4	A	3193	3009	32.38
5	A	3184	3000	29.66
6	A	3138	2956	26.88
7	A	3120	2940	19.08
8	A	3111	2931	19.98
9	A	3096	2917	14.00
10	A	3077	2899	18.60
11	A	1573	1482	6.89
12	A	1562	1472	11.22
13	A	1560	1470	0.87
14	A	1557	1467	5.80
15	A	1545	1456	0.39
16	A	1473	1387	5.79
17	A	1464	1380	21.92
18	A	1451	1367	31.63
19	A	1445	1362	4.60
20	A	1384	1304	4.04
21	A	1369	1290	3.50
22	A	1305	1229	5.27
23	A	1230	1159	12.89
24	A	1180	1112	18.60
25	A	1123	1058	72.43
26	A	1091	1028	0.73
27	A	1039	979	19.10
28	A	1010	952	10.51
29	A	959	904	11.43
30	A	848	799	7.06
31	A	801	755	0.55
32	A	511	482	12.07
33	A	476	449	8.11
34	A	387	364	13.99
35	A	319	300	118.86
36	A	270	254	0.46
37	A	251	236	2.02
38	A	232	219	0.08
39	A	124	117	0.14

Atom	x (Å)	y (Å)	z (Å)
O1	-0.505	1.406	0.057
H2	-0.644	1.416	1.021
C3	-1.797	-0.651	-0.004
H4	-1.940	-0.689	1.082
H5	-1.822	-1.677	-0.382
C6	-0.478	0.028	-0.336
H7	-0.353	0.068	-1.425
C8	0.720	-0.693	0.271
H9	0.703	-1.742	-0.049
H10	0.597	-0.702	1.363
C11	2.049	-0.048	-0.101
H12	2.205	-0.083	-1.183
H13	2.061	1.000	0.204
H14	2.887	-0.561	0.377
H15	-2.628	-0.093	-0.441

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9742	2.4300	2.7388	3.3815	1.4333	2.0014	2.4396	3.3733	2.7140	2.9424	3.3310	2.6020	3.9342	2.6465
H2	0.9742		2.5796	2.4733	3.5955	1.9487	2.8073	2.6214	3.5963	2.4790	3.2635	3.9012	2.8560	4.0980	2.8903
C3	2.4300	2.5796		1.0961	1.0939	1.5204	2.1493	2.5326	2.7281	2.7574	3.8941	4.2107	4.2018	4.7007	1.0922
H4	2.7388	2.4733	1.0961		1.7702	2.1596	3.0617	2.7810	3.0614	2.5523	4.2095	4.7622	4.4309	4.8801	1.7746
H5	3.3815	3.5955	1.0939	1.7702		2.1719	2.5082	2.8037	2.5483	3.1386	4.2097	4.4051	4.7533	4.8994	1.7780
C6	1.4333	1.9487	1.5204	2.1596	2.1719		1.0960	1.5243	2.1468	2.1395	2.5387	2.8154	2.7720	3.4900	2.1563
H7	2.0014	2.8073	2.1493	3.0617	2.5082	1.0960		2.1465	2.5071	3.0447	2.7454	2.5744	3.0580	3.7611	2.4834
C8	2.4396	2.6214	2.5326	2.7810	2.8037	1.5243	2.1465		1.0969	1.0994	1.5231	2.1659	2.1608	2.1737	3.4754
H9	3.3733	3.5963	2.7281	3.0614	2.5483	2.1468	2.5071	1.0969		1.7570	2.1644	2.5090	3.0704	2.5193	3.7375
H10	2.7140	2.4790	2.7574	2.5523	3.1386	2.1395	3.0447	1.0994	1.7570		2.1634	3.0748	2.5271	2.4977	3.7454
C11	2.9424	3.2635	3.8941	4.2095	4.2097	2.5387	2.7454	1.5231	2.1644	2.1634		1.0941	1.0911	1.0933	4.6896
H12	3.3310	3.9012	4.2107	4.7622	4.4051	2.8154	2.5744	2.1659	2.5090	3.0748	1.0941		1.7655	1.7688	4.8898
H13	2.6020	2.8560	4.2018	4.4309	4.7533	2.7720	3.0580	2.1608	3.0704	2.5271	1.0911	1.7655		1.7748	4.8582
H14	3.9342	4.0980	4.7007	4.8801	4.8994	3.4900	3.7611	2.1737	2.5193	2.4977	1.0933	1.7688	1.7748		5.5955
H15	2.6465	2.8903	1.0922	1.7746	1.7780	2.1563	2.4834	3.4754	3.7375	3.7454	4.6896	4.8898	4.8582	5.5955

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.671	O1	C6	H7	103.810
O1	C6	C8	111.107	H2	O1	C6	106.519
C3	C6	H7	109.391	C3	C6	C8	112.565
H4	C3	H5	107.867	H4	C3	C6	110.199
H4	C3	H15	108.376	H5	C3	C6	111.308
H5	C3	H15	108.841	C6	C3	H15	110.168
C6	C8	H9	108.882	C6	C8	H10	108.169
C6	C8	C11	112.828	H7	C6	C8	108.909
C8	C11	H12	110.636	C8	C11	H13	110.398
C8	C11	H14	111.302	H9	C8	H10	106.261
H9	C8	C11	110.344	H10	C8	C11	110.118
H12	C11	H13	107.792	H12	C11	H14	107.927
H13	C11	H14	108.674

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)

using model chemistry: MP2=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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C4H10O (2-Butanol, (.+/-.)-)

using model chemistry: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)