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	hartrees
Energy at 0K	-232.027172
Energy at 298.15K	-232.038407
HF Energy	-231.862816
Nuclear repulsion energy	183.461466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3330	0.77
2	A'	3140	2989	33.76
3	A'	3091	2942	26.92
4	A'	3072	2924	20.23
5	A'	3063	2916	20.29
6	A'	3012	2867	43.88
7	A'	1614	1536	2.79
8	A'	1593	1516	7.32
9	A'	1580	1504	1.99
10	A'	1572	1497	0.10
11	A'	1490	1418	3.97
12	A'	1481	1410	5.19
13	A'	1421	1353	2.52
14	A'	1365	1300	11.89
15	A'	1275	1214	48.97
16	A'	1144	1089	0.35
17	A'	1057	1006	0.20
18	A'	1023	974	55.59
19	A'	990	943	0.85
20	A'	914	870	22.12
21	A'	428	408	15.01
22	A'	403	384	0.27
23	A'	185	176	3.83
24	A"	3145	2994	79.54
25	A"	3133	2983	0.54
26	A"	3092	2944	5.00
27	A"	3039	2893	58.94
28	A"	1588	1512	7.70
29	A"	1381	1315	0.06
30	A"	1373	1307	1.90
31	A"	1291	1229	0.15
32	A"	1208	1150	1.50
33	A"	1008	959	0.00
34	A"	860	819	1.55
35	A"	775	738	3.39
36	A"	300	285	137.50
37	A"	252	240	0.76
38	A"	121	115	7.56
39	A"	114	109	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	-0.362	0.000
C2	0.000	0.333	0.000
C3	-1.171	-0.670	0.000
C4	-2.541	0.042	0.000
O5	2.361	0.708	0.000
H6	1.446	-1.004	0.889
H7	1.446	-1.004	-0.889
H8	-0.053	0.977	0.883
H9	-0.053	0.977	-0.883
H10	-1.095	-1.316	0.883
H11	-1.095	-1.316	-0.883
H12	-3.361	-0.682	0.000
H13	-2.641	0.676	0.886
H14	-2.641	0.676	-0.886
H15	3.260	0.287	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5299	2.5521	3.9249	1.4636	1.0994	1.0994	2.1400	2.1400	2.7804	2.7804	4.7345	4.2303	4.2303	2.0053
C2	1.5299		1.5419	2.5580	2.3904	2.1612	2.1612	1.0943	1.0943	2.1677	2.1677	3.5111	2.8070	2.8070	3.2601
C3	2.5521	1.5419		1.5445	3.7911	2.7841	2.7841	2.1777	2.1777	1.0964	1.0964	2.1903	2.1816	2.1816	4.5329
C4	3.9249	2.5580	1.5445		4.9473	4.2174	4.2174	2.8008	2.8008	2.1712	2.1712	1.0937	1.0942	1.0942	5.8064
O5	1.4636	2.3904	3.7911	4.9473		2.1349	2.1349	2.5848	2.5848	4.1014	4.1014	5.8884	5.0802	5.0802	0.9925
H6	1.0994	2.1612	2.7841	4.2174	2.1349		1.7771	2.4852	3.0520	2.5608	3.1137	4.8995	4.4196	4.7626	2.3972
H7	1.0994	2.1612	2.7841	4.2174	2.1349	1.7771		3.0520	2.4852	3.1137	2.5608	4.8995	4.7626	4.4196	2.3972
H8	2.1400	1.0943	2.1777	2.8008	2.5848	2.4852	3.0520		1.7663	2.5188	3.0762	3.8045	2.6054	3.1494	3.4976
H9	2.1400	1.0943	2.1777	2.8008	2.5848	3.0520	2.4852	1.7663		3.0762	2.5188	3.8045	3.1494	2.6054	3.4976
H10	2.7804	2.1677	1.0964	2.1712	4.1014	2.5608	3.1137	2.5188	3.0762		1.7655	2.5128	2.5214	3.0801	4.7241
H11	2.7804	2.1677	1.0964	2.1712	4.1014	3.1137	2.5608	3.0762	2.5188	1.7655		2.5128	3.0801	2.5214	4.7241
H12	4.7345	3.5111	2.1903	1.0937	5.8884	4.8995	4.8995	3.8045	3.8045	2.5128	2.5128		1.7742	1.7742	6.6915
H13	4.2303	2.8070	2.1816	1.0942	5.0802	4.4196	4.7626	2.6054	3.1494	2.5214	3.0801	1.7742		1.7724	5.9800
H14	4.2303	2.8070	2.1816	1.0942	5.0802	4.7626	4.4196	3.1494	2.6054	3.0801	2.5214	1.7742	1.7724		5.9800
H15	2.0053	3.2601	4.5329	5.8064	0.9925	2.3972	2.3972	3.4976	3.4976	4.7241	4.7241	6.6915	5.9800	5.9800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.363	C1	C2	H8	108.122
C1	C2	H9	108.122	C1	O5	H15	107.924
C2	C1	O5	105.959	C2	C1	H6	109.470
C2	C1	H7	109.470	C2	C3	C4	111.953
C2	C3	H10	109.333	C2	C3	H11	109.333
C3	C2	H8	110.234	C3	C2	H9	110.234
C3	C4	H12	111.089	C3	C4	H13	110.377
C3	C4	H14	110.377	C4	C3	H10	109.431
C4	C3	H11	109.431	O5	C1	H6	112.032
O5	C1	H7	112.032	H6	C1	H7	107.843
H8	C2	H9	107.615	H10	C3	H11	107.244
H12	C4	H13	108.368	H12	C4	H14	108.368
H13	C4	H14	108.175

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

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G

States and conformations

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