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	hartrees
Energy at 0K	-232.908976
Energy at 298.15K	-232.920309
HF Energy	-232.143279
Nuclear repulsion energy	192.645011

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3777	3597	14.56
2	A	3139	2989	44.94
3	A	3136	2987	19.32
4	A	3129	2980	70.19
5	A	3123	2974	15.19
6	A	3115	2967	20.10
7	A	3061	2915	26.61
8	A	3055	2910	12.42
9	A	3051	2905	23.99
10	A	3012	2868	43.40
11	A	1567	1492	11.64
12	A	1556	1482	1.07
13	A	1555	1480	4.03
14	A	1546	1472	4.92
15	A	1539	1466	0.55
16	A	1473	1403	15.62
17	A	1460	1390	2.37
18	A	1455	1385	28.39
19	A	1429	1361	6.05
20	A	1413	1346	5.04
21	A	1364	1299	1.33
22	A	1284	1223	13.16
23	A	1234	1175	0.51
24	A	1192	1135	3.43
25	A	1148	1093	11.10
26	A	1108	1056	104.08
27	A	999	952	0.15
28	A	978	932	7.52
29	A	953	908	0.34
30	A	924	879	7.61
31	A	840	800	6.33
32	A	500	476	6.34
33	A	431	410	1.85
34	A	371	353	20.28
35	A	323	308	91.53
36	A	269	256	11.17
37	A	253	241	24.58
38	A	229	218	1.34
39	A	126	120	4.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.003	-0.348
C2	-0.775	-0.703	0.237
C3	1.727	-0.756	0.029
C4	0.521	1.464	0.105
O5	-2.008	-0.117	-0.161
H6	0.336	-0.014	-1.442
H7	1.687	-1.799	-0.313
H8	2.611	-0.286	-0.421
H9	1.870	-0.763	1.119
H10	-0.366	2.025	-0.217
H11	0.596	1.529	1.201
H12	1.400	1.964	-0.321
H13	-0.807	-1.740	-0.121
H14	-0.684	-0.741	1.338
H15	-2.120	0.713	0.325

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5310	1.5323	1.5311	2.4690	1.1004	2.1855	2.1806	2.1805	2.1849	2.1792	2.1790	2.1610	2.1643	2.7510
C2	1.5310		2.5117	2.5285	1.4226	2.1283	2.7509	3.4746	2.7894	2.7962	2.7914	3.4867	1.0974	1.1053	1.9556
C3	1.5323	2.5117		2.5273	3.7948	2.1568	1.0983	1.0975	1.0993	3.4893	2.8059	2.7617	2.7227	2.7439	4.1294
C4	1.5311	2.5285	2.5273		2.9944	2.1478	3.4897	2.7759	2.7939	1.0977	1.1002	1.0974	3.4753	2.7988	2.7548
O5	2.4690	1.4226	3.7948	2.9944		2.6732	4.0634	4.6296	4.1355	2.6999	3.3685	3.9964	2.0201	2.0957	0.9684
H6	1.1004	2.1283	2.1568	2.1478	2.6732		2.5071	2.5084	3.0784	2.4807	3.0716	2.5106	2.4553	3.0494	3.1120
H7	2.1855	2.7509	1.0983	3.4897	4.0634	2.5071		1.7754	1.7773	4.3413	3.8154	3.7735	2.5024	3.0775	4.6063
H8	2.1806	3.4746	1.0975	2.7759	4.6296	2.5084	1.7754		1.7745	3.7740	3.1600	2.5571	3.7262	3.7630	4.8930
H9	2.1805	2.7894	1.0993	2.7939	4.1355	3.0784	1.7773	1.7745		3.8153	2.6235	3.1193	3.1083	2.5641	4.3287
H10	2.1849	2.7962	3.4893	1.0977	2.6999	2.4807	4.3413	3.7740	3.8153		1.7831	1.7697	3.7922	3.1891	2.2569
H11	2.1792	2.7914	2.8059	1.1002	3.3685	3.0716	3.8154	3.1600	2.6235	1.7831		1.7752	3.7950	2.6097	2.9686
H12	2.1790	3.4867	2.7617	1.0974	3.9964	2.5106	3.7735	2.5571	3.1193	1.7697	1.7752		4.3161	3.7964	3.7914
H13	2.1610	1.0974	2.7227	3.4753	2.0201	2.4553	2.5024	3.7262	3.1083	3.7922	3.7950	4.3161		1.7729	2.8185
H14	2.1643	1.1053	2.7439	2.7988	2.0957	3.0494	3.0775	3.7630	2.5641	3.1891	2.6097	3.7964	1.7729		2.2814
H15	2.7510	1.9556	4.1294	2.7548	0.9684	3.1120	4.6063	4.8930	4.3287	2.2569	2.9686	3.7914	2.8185	2.2814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.374	C1	C2	H13	109.505
C1	C2	H14	109.300	C1	C3	H7	111.291
C1	C3	H8	110.958	C1	C3	H9	110.833
C1	C4	H10	111.362	C1	C4	H11	110.767
C1	C4	H12	110.911	C2	C1	C3	110.160
C2	C1	C4	111.333	C2	C1	H6	106.818
C2	O5	H15	108.248	C3	C1	C4	111.176
C3	C1	H6	108.912	C4	C1	H6	108.296
O5	C2	H13	105.847	O5	C2	H14	111.377
H7	C3	H8	107.914	H7	C3	H9	107.944
H8	C3	H9	107.755	H10	C4	H11	108.444
H10	C4	H12	107.451	H11	C4	H12	107.760
H13	C2	H14	107.198

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)

using model chemistry: QCISD/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 (1-Propanol, 2-methyl-)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)