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	hartrees
Energy at 0K	-44.541811
Energy at 298.15K	-44.552896
Nuclear repulsion energy	110.570678

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3664	3571	8.36
2	A	3083	3004	68.39
3	A	3070	2992	89.06
4	A	3063	2985	15.62
5	A	3059	2981	76.95
6	A	3051	2973	24.95
7	A	2995	2918	21.98
8	A	2977	2901	36.21
9	A	2970	2894	45.83
10	A	2954	2878	48.53
11	A	1536	1496	16.89
12	A	1526	1487	6.89
13	A	1518	1479	3.36
14	A	1515	1476	2.18
15	A	1508	1469	1.45
16	A	1439	1403	12.84
17	A	1419	1383	11.12
18	A	1406	1370	12.86
19	A	1382	1346	2.10
20	A	1348	1314	8.70
21	A	1326	1292	0.09
22	A	1234	1202	12.50
23	A	1201	1170	1.59
24	A	1152	1123	6.05
25	A	1097	1069	15.01
26	A	1013	988	94.36
27	A	971	946	1.35
28	A	943	919	19.39
29	A	930	906	9.61
30	A	901	878	6.40
31	A	803	782	9.35
32	A	472	460	7.31
33	A	416	405	1.15
34	A	350	341	5.26
35	A	277	270	146.87
36	A	252	245	0.83
37	A	229	223	28.89
38	A	207	202	1.24
39	A	102	99	4.82

Atom	x (Å)	y (Å)	z (Å)
C1	0.458	0.004	-0.348
C2	-0.779	-0.711	0.257
C3	1.749	-0.780	0.019
C4	0.551	1.485	0.110
O5	-2.060	-0.118	-0.165
H6	0.336	-0.012	-1.442
H7	1.697	-1.821	-0.327
H8	2.631	-0.316	-0.441
H9	1.909	-0.793	1.108
H10	-0.326	2.066	-0.209
H11	0.633	1.555	1.207
H12	1.436	1.972	-0.321
H13	-0.830	-1.746	-0.096
H14	-0.708	-0.721	1.360
H15	-2.173	0.767	0.241

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5511	1.5537	1.5531	2.5274	1.1012	2.2061	2.1985	2.2041	2.2099	2.2026	2.1975	2.1878	2.1912	2.8020
C2	1.5511		2.5394	2.5712	1.4732	2.1487	2.7756	3.5030	2.8201	2.8512	2.8330	3.5263	1.0953	1.1048	2.0316
C3	1.5537	2.5394		2.5632	3.8698	2.1724	1.0992	1.0983	1.1006	3.5283	2.8468	2.7897	2.7564	2.7993	4.2213
C4	1.5531	2.5712	2.5632		3.0759	2.1675	3.5265	2.8059	2.8331	1.0990	1.1014	1.0983	3.5203	2.8311	2.8203
O5	2.5274	1.4732	3.8698	3.0759		2.7171	4.1282	4.7032	4.2218	2.7884	3.4534	4.0756	2.0420	2.1246	0.9797
H6	1.1012	2.1487	2.1724	2.1675	2.7171		2.5234	2.5222	3.0960	2.5052	3.0917	2.5303	2.4859	3.0728	3.1201
H7	2.2061	2.7756	1.0992	3.5265	4.1282	2.5234		1.7756	1.7784	4.3833	3.8580	3.8020	2.5388	3.1370	4.6903
H8	2.1985	3.5030	1.0983	2.8059	4.7032	2.5222	1.7756		1.7749	3.8036	3.1951	2.5835	3.7612	3.8158	4.9717
H9	2.2041	2.8201	1.1006	2.8331	4.2218	3.0960	1.7784	1.7749		3.8597	2.6739	3.1478	3.1398	2.6300	4.4547
H10	2.2099	2.8512	3.5283	1.0990	2.7884	2.5052	4.3833	3.8036	3.8597		1.7839	1.7678	3.8468	3.2208	2.3025
H11	2.2026	2.8330	2.8468	1.1014	3.4534	3.0917	3.8580	3.1951	2.6739	1.7839		1.7757	3.8384	2.6464	3.0700
H12	2.1975	3.5263	2.7897	1.0983	4.0756	2.5303	3.8020	2.5835	3.1478	1.7678	1.7757		4.3601	3.8310	3.8462
H13	2.1878	1.0953	2.7564	3.5203	2.0420	2.4859	2.5388	3.7612	3.1398	3.8468	3.8384	4.3601		1.7841	2.8694
H14	2.1912	1.1048	2.7993	2.8311	2.1246	3.0728	3.1370	3.8158	2.6300	3.2208	2.6464	3.8310	1.7841		2.3689
H15	2.8020	2.0316	4.2213	2.8203	0.9797	3.1201	4.6903	4.9717	4.4547	2.3025	3.0700	3.8462	2.8694	2.3689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.348	C1	C2	H13	110.334
C1	C2	H14	110.045	C1	C3	H7	111.379
C1	C3	H8	110.826	C1	C3	H9	111.136
C1	C4	H10	111.729	C1	C4	H11	111.007
C1	C4	H12	110.793	C2	C1	C3	109.750
C2	C1	C4	111.851	C2	C1	H6	106.993
C2	O5	H15	110.210	C3	C1	C4	111.186
C3	C1	H6	108.622	C4	C1	H6	108.287
O5	C2	H13	104.341	O5	C2	H14	110.176
H7	C3	H8	107.803	H7	C3	H9	107.890
H8	C3	H9	107.645	H10	C4	H11	108.336
H10	C4	H12	107.133	H11	C4	H12	107.665
H13	C2	H14	108.364

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

using model chemistry: B3LYP/CEP-121G

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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Number	Element	Mulliken
1	C	0.088
2	C	-0.192
3	C	-0.505
4	C	-0.525
5	O	-0.456
6	H	0.134
7	H	0.148
8	H	0.150
9	H	0.137
10	H	0.135
11	H	0.139
12	H	0.153
13	H	0.151
14	H	0.114
15	H	0.329

	x	y	z	Total
	1.623	0.870	1.036	2.113
CHELPG
AIM
ESP

	x	y	z
x	8.139	-0.266	0.024
y	-0.266	8.029	0.057
z	0.024	0.057	7.032

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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