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	hartrees
Energy at 0K	-233.008762
Energy at 298.15K	-233.020014
Nuclear repulsion energy	192.758482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3902	3689	20.49
2	A	3173	3000	51.17
3	A	3170	2997	25.80
4	A	3165	2992	68.13
5	A	3158	2985	23.71
6	A	3156	2984	13.33
7	A	3094	2926	25.98
8	A	3084	2916	22.17
9	A	3079	2911	31.80
10	A	3055	2888	41.06
11	A	1560	1475	11.68
12	A	1552	1467	0.58
13	A	1549	1465	5.35
14	A	1539	1455	4.20
15	A	1533	1449	0.76
16	A	1471	1391	17.18
17	A	1456	1376	3.59
18	A	1450	1371	20.02
19	A	1416	1339	1.50
20	A	1396	1319	7.79
21	A	1358	1284	1.01
22	A	1273	1203	11.37
23	A	1229	1162	0.09
24	A	1188	1123	3.13
25	A	1135	1073	15.64
26	A	1096	1036	107.36
27	A	997	942	0.09
28	A	975	922	9.09
29	A	951	899	0.07
30	A	922	872	5.57
31	A	837	791	5.97
32	A	497	470	5.25
33	A	426	403	0.85
34	A	362	342	4.05
35	A	287	272	117.94
36	A	267	252	1.52
37	A	246	233	23.90
38	A	217	205	1.21
39	A	118	111	4.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.003	-0.347
C2	-0.777	-0.692	0.248
C3	1.714	-0.774	0.023
C4	0.548	1.462	0.107
O5	-2.019	-0.112	-0.160
H6	0.328	-0.013	-1.436
H7	1.658	-1.810	-0.320
H8	2.597	-0.317	-0.429
H9	1.862	-0.784	1.107
H10	-0.316	2.047	-0.214
H11	0.621	1.522	1.198
H12	1.436	1.938	-0.312
H13	-0.822	-1.727	-0.095
H14	-0.701	-0.705	1.343
H15	-2.106	0.753	0.254

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5292	1.5316	1.5309	2.4769	1.0956	2.1804	2.1743	2.1755	2.1861	2.1735	2.1729	2.1605	2.1632	2.7292
C2	1.5292		2.5032	2.5331	1.4305	2.1251	2.7394	3.4617	2.7770	2.8164	2.7860	3.4832	1.0908	1.0985	1.9639
C3	1.5316	2.5032		2.5235	3.7966	2.1516	1.0925	1.0917	1.0941	3.4844	2.8021	2.7470	2.7115	2.7541	4.1215
C4	1.5309	2.5331	2.5235		3.0230	2.1460	3.4815	2.7657	2.7875	1.0922	1.0949	1.0918	3.4762	2.7899	2.7513
O5	2.4769	1.4305	3.7966	3.0230		2.6731	4.0541	4.6286	4.1378	2.7505	3.3888	4.0207	2.0120	2.0857	0.9632
H6	1.0956	2.1251	2.1516	2.1460	2.6731		2.4987	2.5011	3.0680	2.4804	3.0628	2.5097	2.4604	3.0432	3.0609
H7	2.1804	2.7394	1.0925	3.4815	4.0541	2.4987		1.7670	1.7691	4.3346	3.8060	3.7546	2.4914	3.0915	4.5907
H8	2.1743	3.4617	1.0917	2.7657	4.6286	2.5011	1.7670		1.7655	3.7578	3.1519	2.5386	3.7127	3.7643	4.8717
H9	2.1755	2.7770	1.0941	2.7875	4.1378	3.0680	1.7691	1.7655		3.8087	2.6208	3.0993	3.0877	2.5753	4.3403
H10	2.1861	2.8164	3.4844	1.0922	2.7505	2.4804	4.3346	3.7578	3.8087		1.7743	1.7586	3.8098	3.1859	2.2582
H11	2.1735	2.7860	2.8021	1.0949	3.3888	3.0628	3.8060	3.1519	2.6208	1.7743		1.7664	3.7828	2.5940	2.9865
H12	2.1729	3.4832	2.7470	1.0918	4.0207	2.5097	3.7546	2.5386	3.0993	1.7586	1.7664		4.3100	3.7811	3.7784
H13	2.1605	1.0908	2.7115	3.4762	2.0120	2.4604	2.4914	3.7127	3.0877	3.8098	3.7828	4.3100		1.7689	2.8152
H14	2.1632	1.0985	2.7541	2.7899	2.0857	3.0432	3.0915	3.7643	2.5753	3.1859	2.5940	3.7811	1.7689		2.2994
H15	2.7292	1.9639	4.1215	2.7513	0.9632	3.0609	4.5907	4.8717	4.3403	2.2582	2.9865	3.7784	2.8152	2.2994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.585	C1	C2	H13	109.974
C1	C2	H14	109.737	C1	C3	H7	111.293
C1	C3	H8	110.849	C1	C3	H9	110.803
C1	C4	H10	111.815	C1	C4	H11	110.639
C1	C4	H12	110.775	C2	C1	C3	109.741
C2	C1	C4	111.745	C2	C1	H6	106.960
C2	O5	H15	108.687	C3	C1	C4	110.977
C3	C1	H6	108.836	C4	C1	H6	108.451
O5	C2	H13	105.079	O5	C2	H14	110.434
H7	C3	H8	107.997	H7	C3	H9	108.016
H8	C3	H9	107.744	H10	C4	H11	108.436
H10	C4	H12	107.262	H11	C4	H12	107.756
H13	C2	H14	107.797

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

using model chemistry: QCISD/6-31+G**

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/6-31+G**

States and conformations

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