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	hartrees
Energy at 0K	-233.041835
Energy at 298.15K	-233.053200
Nuclear repulsion energy	193.540062

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3863	3658	19.71
2	A	3167	2999	29.35
3	A	3164	2997	26.14
4	A	3157	2990	67.07
5	A	3151	2984	11.87
6	A	3147	2980	16.83
7	A	3089	2926	18.16
8	A	3069	2907	19.61
9	A	3065	2902	23.34
10	A	3031	2871	47.44
11	A	1562	1479	18.20
12	A	1544	1462	8.14
13	A	1542	1460	0.57
14	A	1535	1454	5.62
15	A	1524	1444	1.36
16	A	1461	1384	24.21
17	A	1445	1369	4.52
18	A	1439	1363	27.93
19	A	1422	1347	2.39
20	A	1399	1325	4.36
21	A	1350	1278	0.02
22	A	1282	1214	15.61
23	A	1226	1161	0.45
24	A	1187	1124	2.76
25	A	1146	1085	11.76
26	A	1110	1051	113.58
27	A	997	944	0.20
28	A	978	926	6.19
29	A	948	897	0.86
30	A	919	870	9.06
31	A	842	797	7.09
32	A	502	475	6.41
33	A	432	409	1.45
34	A	373	353	28.74
35	A	325	308	87.55
36	A	267	253	28.98
37	A	255	242	14.89
38	A	229	217	2.01
39	A	127	120	4.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.454	0.004	-0.355
C2	-0.764	-0.714	0.218
C3	1.726	-0.740	0.040
C4	0.500	1.459	0.102
O5	-1.998	-0.116	-0.148
H6	0.352	-0.015	-1.447
H7	1.695	-1.784	-0.285
H8	2.609	-0.277	-0.407
H9	1.860	-0.731	1.127
H10	-0.362	2.022	-0.264
H11	0.517	1.520	1.196
H12	1.396	1.961	-0.272
H13	-0.808	-1.736	-0.166
H14	-0.666	-0.775	1.313
H15	-2.097	0.690	0.364

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5254	1.5258	1.5255	2.4633	1.0969	2.1779	2.1739	2.1708	2.1786	2.1699	2.1738	2.1576	2.1542	2.7377
C2	1.5254		2.4965	2.5166	1.4194	2.1230	2.7291	3.4581	2.7771	2.8074	2.7552	3.4731	1.0927	1.1012	1.9417
C3	1.5258	2.4965		2.5180	3.7807	2.1504	1.0937	1.0929	1.0949	3.4756	2.8116	2.7389	2.7306	2.7091	4.0947
C4	1.5255	2.5166	2.5180		2.9635	2.1429	3.4774	2.7777	2.7735	1.0926	1.0961	1.0929	3.4627	2.7955	2.7216
O5	2.4633	1.4194	3.7807	2.9635		2.6873	4.0552	4.6169	4.1095	2.6947	3.2878	3.9810	2.0105	2.0846	0.9597
H6	1.0969	2.1230	2.1504	2.1429	2.6873		2.5065	2.4983	3.0675	2.4617	3.0609	2.5250	2.4390	3.0381	3.1268
H7	2.1779	2.7291	1.0937	3.4774	4.0552	2.5065		1.7665	1.7692	4.3264	3.8077	3.7567	2.5070	3.0243	4.5746
H8	2.1739	3.4581	1.0929	2.7777	4.6169	2.4983	1.7665		1.7662	3.7586	3.1893	2.5485	3.7234	3.7319	4.8658
H9	2.1708	2.7771	1.0949	2.7735	4.1095	3.0675	1.7692	1.7662		3.8009	2.6217	3.0684	3.1309	2.5326	4.2732
H10	2.1786	2.8074	3.4756	1.0926	2.6947	2.4617	4.3264	3.7586	3.8009		1.7763	1.7588	3.7860	3.2252	2.2763
H11	2.1699	2.7552	2.8116	1.0961	3.2878	3.0609	3.8077	3.1893	2.6217	1.7763		1.7664	3.7705	2.5846	2.8668
H12	2.1738	3.4731	2.7389	1.0929	3.9810	2.5250	3.7567	2.5485	3.0684	1.7588	1.7664		4.3056	3.7743	3.7714
H13	2.1576	1.0927	2.7306	3.4627	2.0105	2.4390	2.5070	3.7234	3.1309	3.7860	3.7705	4.3056		1.7700	2.7981
H14	2.1542	1.1012	2.7091	2.7955	2.0846	3.0381	3.0243	3.7319	2.5326	3.2252	2.5846	3.7743	1.7700		2.2577
H15	2.7377	1.9417	4.0947	2.7216	0.9597	3.1268	4.5746	4.8658	4.2732	2.2763	2.8668	3.7714	2.7981	2.2577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.500	C1	C2	H13	109.897
C1	C2	H14	109.132	C1	C3	H7	111.417
C1	C3	H8	111.149	C1	C3	H9	110.785
C1	C4	H10	111.570	C1	C4	H11	110.660
C1	C4	H12	111.165	C2	C1	C3	109.813
C2	C1	C4	111.156	C2	C1	H6	106.974
C2	O5	H15	107.841	C3	C1	C4	111.225
C3	C1	H6	109.052	C4	C1	H6	108.497
O5	C2	H13	105.586	O5	C2	H14	110.956
H7	C3	H8	107.781	H7	C3	H9	107.876
H8	C3	H9	107.671	H10	C4	H11	108.498
H10	C4	H12	107.180	H11	C4	H12	107.602
H13	C2	H14	107.564

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

using model chemistry: MP2=FULL/6-311G*

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: MP2=FULL/6-311G*

States and conformations

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