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	hartrees
Energy at 0K	-233.581313
Energy at 298.15K	-233.592446
HF Energy	-233.241663
Nuclear repulsion energy	185.370631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3845	3689	31.03
2	A'	3117	2990	36.37
3	A'	3050	2926	57.52
4	A'	3047	2923	17.39
5	A'	3033	2910	22.00
6	A'	3006	2884	45.25
7	A'	1539	1476	3.01
8	A'	1523	1462	5.74
9	A'	1510	1449	0.63
10	A'	1504	1443	0.16
11	A'	1459	1400	6.59
12	A'	1424	1367	2.44
13	A'	1403	1346	2.32
14	A'	1323	1269	13.70
15	A'	1251	1200	36.39
16	A'	1124	1078	0.45
17	A'	1074	1031	0.40
18	A'	1061	1018	103.31
19	A'	1009	968	2.00
20	A'	916	878	12.70
21	A'	441	423	13.02
22	A'	397	381	0.09
23	A'	185	178	2.34
24	A"	3113	2987	60.11
25	A"	3092	2966	34.58
26	A"	3057	2933	3.60
27	A"	3034	2911	29.62
28	A"	1516	1454	6.98
29	A"	1341	1287	0.01
30	A"	1330	1276	0.79
31	A"	1262	1211	0.10
32	A"	1197	1148	1.22
33	A"	964	925	0.01
34	A"	818	785	0.69
35	A"	744	714	1.81
36	A"	265	254	102.67
37	A"	244	234	4.06
38	A"	113	108	1.26
39	A"	104	100	6.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.343	-0.356	0.000
C2	0.000	0.340	0.000
C3	-1.170	-0.637	0.000
C4	-2.522	0.067	0.000
O5	2.364	0.642	0.000
H6	1.433	-0.993	0.885
H7	1.433	-0.993	-0.885
H8	-0.056	0.989	0.876
H9	-0.056	0.989	-0.876
H10	-1.099	-1.288	0.874
H11	-1.099	-1.288	-0.874
H12	-3.343	-0.648	0.000
H13	-2.631	0.701	0.879
H14	-2.631	0.701	-0.879
H15	3.222	0.210	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5128	2.5288	3.8881	1.4275	1.0941	1.0941	2.1288	2.1288	2.7569	2.7569	4.6953	4.2053	4.2053	1.9616
C2	1.5128		1.5241	2.5365	2.3837	2.1482	2.1482	1.0914	1.0914	2.1502	2.1502	3.4859	2.7975	2.7975	3.2243
C3	2.5288	1.5241		1.5240	3.7584	2.7723	2.7723	2.1565	2.1565	1.0922	1.0922	2.1731	2.1674	2.1674	4.4723
C4	3.8881	2.5365	1.5240		4.9199	4.1891	4.1891	2.7747	2.7747	2.1499	2.1499	1.0888	1.0896	1.0896	5.7452
O5	1.4275	2.3837	3.7584	4.9199		2.0791	2.0791	2.5971	2.5971	4.0604	4.0604	5.8513	5.0727	5.0727	0.9600
H6	1.0941	2.1482	2.7723	4.1891	2.0791		1.7692	2.4788	3.0404	2.5499	3.0975	4.8696	4.4032	4.7434	2.3297
H7	1.0941	2.1482	2.7723	4.1891	2.0791	1.7692		3.0404	2.4788	3.0975	2.5499	4.8696	4.7434	4.4032	2.3297
H8	2.1288	1.0914	2.1565	2.7747	2.5971	2.4788	3.0404		1.7521	2.5045	3.0553	3.7752	2.5915	3.1301	3.4807
H9	2.1288	1.0914	2.1565	2.7747	2.5971	3.0404	2.4788	1.7521		3.0553	2.5045	3.7752	3.1301	2.5915	3.4807
H10	2.7569	2.1502	1.0922	2.1499	4.0604	2.5499	3.0975	2.5045	3.0553		1.7481	2.4911	2.5100	3.0619	4.6561
H11	2.7569	2.1502	1.0922	2.1499	4.0604	3.0975	2.5499	3.0553	2.5045	1.7481		2.4911	3.0619	2.5100	4.6561
H12	4.6953	3.4859	2.1731	1.0888	5.8513	4.8696	4.8696	3.7752	3.7752	2.4911	2.4911		1.7606	1.7606	6.6203
H13	4.2053	2.7975	2.1674	1.0896	5.0727	4.4032	4.7434	2.5915	3.1301	2.5100	3.0619	1.7606		1.7590	5.9388
H14	4.2053	2.7975	2.1674	1.0896	5.0727	4.7434	4.4032	3.1301	2.5915	3.0619	2.5100	1.7606	1.7590		5.9388
H15	1.9616	3.2243	4.4723	5.7452	0.9600	2.3297	2.3297	3.4807	3.4807	4.6561	4.6561	6.6203	5.9388	5.9388

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.750	C1	C2	H8	108.576
C1	C2	H9	108.576	C1	O5	H15	108.916
C2	C1	O5	108.288	C2	C1	H6	109.941
C2	C1	H7	109.941	C2	C3	C4	112.643
C2	C3	H10	109.435	C2	C3	H11	109.435
C3	C2	H8	109.983	C3	C2	H9	109.983
C3	C4	H12	111.461	C3	C4	H13	110.950
C3	C4	H14	110.950	C4	C3	H10	109.410
C4	C3	H11	109.410	O5	C1	H6	110.383
O5	C1	H7	110.383	H6	C1	H7	107.906
H8	C2	H9	106.779	H10	C3	H11	106.309
H12	C4	H13	107.842	H12	C4	H14	107.842
H13	C4	H14	107.633

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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 (1-Butanol)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₁₀O (1-Butanol)