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	hartrees
Energy at 0K	-44.510942
Energy at 298.15K	-44.522034
Nuclear repulsion energy	111.731075

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3870	3704	15.79
2	A	3150	3015	53.24
3	A	3146	3012	67.44
4	A	3143	3009	33.23
5	A	3133	2999	41.30
6	A	3124	2991	34.51
7	A	3089	2956	15.67
8	A	3063	2932	27.34
9	A	3056	2925	34.70
10	A	3015	2886	69.36
11	A	1511	1446	17.89
12	A	1499	1435	8.49
13	A	1493	1429	0.19
14	A	1488	1424	6.66
15	A	1480	1417	1.34
16	A	1425	1364	41.17
17	A	1410	1350	5.46
18	A	1406	1345	16.59
19	A	1380	1321	4.28
20	A	1347	1289	2.93
21	A	1306	1250	0.52
22	A	1232	1180	18.39
23	A	1189	1138	0.70
24	A	1153	1104	0.20
25	A	1122	1074	0.23
26	A	1106	1059	132.35
27	A	967	926	0.45
28	A	949	909	4.08
29	A	913	873	2.73
30	A	891	853	9.37
31	A	823	788	8.06
32	A	480	460	7.93
33	A	400	383	6.01
34	A	342	328	6.75
35	A	299	286	128.44
36	A	257	246	2.71
37	A	244	234	5.83
38	A	218	209	0.09
39	A	116	111	4.75

Atom	x (Å)	y (Å)	z (Å)
C1	0.451	0.004	-0.363
C2	-0.783	-0.702	0.232
C3	1.721	-0.772	0.032
C4	0.539	1.468	0.109
O5	-2.025	-0.113	-0.144
H6	0.345	-0.009	-1.461
H7	1.676	-1.820	-0.308
H8	2.621	-0.313	-0.408
H9	1.854	-0.780	1.128
H10	-0.327	2.064	-0.228
H11	0.593	1.526	1.210
H12	1.439	1.960	-0.293
H13	-0.828	-1.740	-0.134
H14	-0.684	-0.746	1.337
H15	-2.057	0.772	0.248

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5415	1.5396	1.5403	2.4885	1.1029	2.1977	2.1931	2.1923	2.2061	2.1932	2.1921	2.1750	2.1775	2.6939
C2	1.5415		2.5131	2.5437	1.4249	2.1491	2.7551	3.4855	2.7866	2.8406	2.7950	3.5070	1.1020	1.1101	1.9484
C3	1.5396	2.5131		2.5337	3.8075	2.1685	1.1027	1.1019	1.1038	3.5077	2.8177	2.7653	2.7317	2.7366	4.0874
C4	1.5403	2.5437	2.5337		3.0222	2.1637	3.5037	2.7882	2.7971	1.1038	1.1045	1.1019	3.4954	2.8116	2.6915
O5	2.4885	1.4249	3.8075	3.0222		2.7132	4.0792	4.6575	4.1366	2.7617	3.3719	4.0393	2.0203	2.0954	0.9684
H6	1.1029	2.1491	2.1685	2.1637	2.7132		2.5253	2.5254	3.0939	2.5039	3.0905	2.5369	2.4761	3.0707	3.0504
H7	2.1977	2.7551	1.1027	3.5037	4.0792	2.5253		1.7810	1.7817	4.3707	3.8304	3.7869	2.5114	3.0714	4.5791
H8	2.1931	3.4855	1.1019	2.7882	4.6575	2.5254	1.7810		1.7792	3.7912	3.1803	2.5643	3.7423	3.7627	4.8472
H9	2.1923	2.7866	1.1038	2.7971	4.1366	3.0939	1.7817	1.7792		3.8323	2.6298	3.1145	3.1159	2.5476	4.2994
H10	2.2061	2.8406	3.5077	1.1038	2.7617	2.5039	4.3707	3.7912	3.8323		1.7901	1.7705	3.8381	3.2359	2.2114
H11	2.1932	2.7950	2.8177	1.1045	3.3719	3.0905	3.8304	3.1803	2.6298	1.7901		1.7792	3.8068	2.6090	2.9183
H12	2.1921	3.5070	2.7653	1.1019	4.0393	2.5369	3.7869	2.5643	3.1145	1.7705	1.7792		4.3421	3.8062	3.7323
H13	2.1750	1.1020	2.7317	3.4954	2.0203	2.4761	2.5114	3.7423	3.1159	3.8381	3.8068	4.3421		1.7816	2.8231
H14	2.1775	1.1101	2.7366	2.8116	2.0954	3.0707	3.0714	3.7627	2.5476	3.2359	2.6090	3.8062	1.7816		2.3181
H15	2.6939	1.9484	4.0874	2.6915	0.9684	3.0504	4.5791	4.8472	4.2994	2.2114	2.9183	3.7323	2.8231	2.3181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.990	C1	C2	H13	109.608
C1	C2	H14	109.333	C1	C3	H7	111.486
C1	C3	H8	111.166	C1	C3	H9	110.992
C1	C4	H10	112.041	C1	C4	H11	110.970
C1	C4	H12	111.038	C2	C1	C3	109.305
C2	C1	C4	111.256	C2	C1	H6	107.559
C2	O5	H15	107.463	C3	C1	C4	110.703
C3	C1	H6	109.181	C4	C1	H6	108.762
O5	C2	H13	105.458	O5	C2	H14	110.891
H7	C3	H8	107.774	H7	C3	H9	107.704
H8	C3	H9	107.539	H10	C4	H11	108.313
H10	C4	H12	106.775	H11	C4	H12	107.492
H13	C2	H14	107.292

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

using model chemistry: B1B95/CEP-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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Number	Element	Mulliken
1	C	0.111
2	C	-0.315
3	C	-0.538
4	C	-0.540
5	O	-0.429
6	H	0.144
7	H	0.162
8	H	0.164
9	H	0.131
10	H	0.150
11	H	0.135
12	H	0.172
13	H	0.164
14	H	0.120
15	H	0.369

	x	y	z	Total
	1.441	0.850	0.812	1.860
CHELPG
AIM
ESP

	x	y	z
x	7.307	-0.194	0.052
y	-0.194	7.158	0.057
z	0.052	0.057	6.042

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B1B95/CEP-31G*

States and conformations

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