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	hartrees
Energy at 0K	-232.247253
Energy at 298.15K	-232.258739
HF Energy	-232.247253
Nuclear repulsion energy	193.943046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4190	3798	46.61
2	A	3223	2921	87.69
3	A	3220	2918	79.27
4	A	3214	2914	32.53
5	A	3208	2907	48.76
6	A	3201	2902	14.98
7	A	3157	2861	53.40
8	A	3152	2857	6.48
9	A	3146	2851	33.24
10	A	3125	2833	37.52
11	A	1636	1483	7.61
12	A	1629	1476	4.86
13	A	1621	1469	5.49
14	A	1612	1461	3.54
15	A	1604	1454	0.66
16	A	1557	1411	27.21
17	A	1539	1395	1.42
18	A	1529	1386	10.21
19	A	1505	1364	8.35
20	A	1482	1343	9.56
21	A	1442	1307	1.05
22	A	1345	1219	17.78
23	A	1290	1169	0.57
24	A	1244	1127	4.06
25	A	1198	1085	68.91
26	A	1178	1068	82.99
27	A	1037	940	0.58
28	A	1016	921	6.80
29	A	998	905	0.26
30	A	972	881	5.39
31	A	863	782	5.40
32	A	523	474	5.68
33	A	446	404	0.48
34	A	380	345	2.17
35	A	290	263	88.32
36	A	282	255	0.55
37	A	253	229	47.26
38	A	229	208	4.29
39	A	128	116	4.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.444	0.004	-0.342
C2	-0.789	-0.677	0.245
C3	1.697	-0.788	0.024
C4	0.565	1.460	0.106
O5	-2.002	-0.104	-0.165
H6	0.332	-0.011	-1.422
H7	1.629	-1.815	-0.316
H8	2.579	-0.349	-0.427
H9	1.851	-0.804	1.099
H10	-0.286	2.050	-0.213
H11	0.643	1.530	1.188
H12	1.450	1.921	-0.316
H13	-0.822	-1.707	-0.084
H14	-0.722	-0.688	1.332
H15	-2.144	0.713	0.274

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5260	1.5270	1.5278	2.4546	1.0860	2.1713	2.1654	2.1693	2.1761	2.1696	2.1648	2.1439	2.1537	2.7533
C2	1.5260		2.4990	2.5334	1.4025	2.1163	2.7312	3.4502	2.7778	2.8103	2.7946	3.4751	1.0819	1.0886	1.9415
C3	1.5270	2.4990		2.5182	3.7668	2.1355	1.0843	1.0834	1.0857	3.4703	2.8001	2.7412	2.6842	2.7521	4.1322
C4	1.5278	2.5334	2.5182		3.0174	2.1330	3.4693	2.7586	2.7859	1.0835	1.0865	1.0836	3.4623	2.7876	2.8151
O5	2.4546	1.4025	3.7668	3.0174		2.6519	4.0170	4.5946	4.1147	2.7537	3.3898	4.0043	1.9920	2.0539	0.9378
H6	1.0860	2.1163	2.1355	2.1330	2.6519		2.4827	2.4806	3.0479	2.4673	3.0460	2.4903	2.4490	3.0249	3.0865
H7	2.1713	2.7312	1.0843	3.4693	4.0170	2.4827		1.7510	1.7534	4.3148	3.7982	3.7403	2.4648	3.0845	4.5804
H8	2.1654	3.4502	1.0834	2.7586	4.5946	2.4806	1.7510		1.7508	3.7423	3.1442	2.5369	3.6784	3.7557	4.8914
H9	2.1693	2.7778	1.0857	2.7859	4.1147	3.0479	1.7534	1.7508		3.7984	2.6295	3.0958	3.0599	2.5863	4.3525
H10	2.1761	2.8103	3.4703	1.0835	2.7537	2.4673	4.3148	3.7423	3.7984		1.7586	1.7438	3.7969	3.1734	2.3400
H11	2.1696	2.7946	2.8001	1.0865	3.3898	3.0460	3.7982	3.1442	2.6295	1.7586		1.7509	3.7739	2.6084	3.0446
H12	2.1648	3.4751	2.7412	1.0836	4.0043	2.4903	3.7403	2.5369	3.0958	1.7438	1.7509		4.2867	3.7734	3.8371
H13	2.1439	1.0819	2.6842	3.4623	1.9920	2.4490	2.4648	3.6784	3.0599	3.7969	3.7739	4.2867		1.7473	2.7807
H14	2.1537	1.0886	2.7521	2.7876	2.0539	3.0249	3.0845	3.7557	2.5863	3.1734	2.6084	3.7734	1.7473		2.2596
H15	2.7533	1.9415	4.1322	2.8151	0.9378	3.0865	4.5804	4.8914	4.3525	2.3400	3.0446	3.8371	2.7807	2.2596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.822	C1	C2	H13	109.410
C1	C2	H14	109.783	C1	C3	H7	111.380
C1	C3	H8	110.953	C1	C3	H9	111.133
C1	C4	H10	111.755	C1	C4	H11	111.046
C1	C4	H12	110.840	C2	C1	C3	109.873
C2	C1	C4	112.108	C2	C1	H6	107.024
C2	O5	H15	110.538	C3	C1	C4	111.043
C3	C1	H6	108.438	C4	C1	H6	108.191
O5	C2	H13	105.886	O5	C2	H14	110.440
H7	C3	H8	107.760	H7	C3	H9	107.812
H8	C3	H9	107.635	H10	C4	H11	108.278
H10	C4	H12	107.162	H11	C4	H12	107.575
H13	C2	H14	107.227

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

using model chemistry: HF/Def2TZVPP

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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Number	Element	Mulliken
1	C	0.116
2	C	0.137
3	C	-0.215
4	C	-0.229
5	O	-0.429
6	H	0.001
7	H	0.061
8	H	0.061
9	H	0.049
10	H	0.055
11	H	0.053
12	H	0.061
13	H	0.045
14	H	0.033
15	H	0.201

	x	y	z	Total
	1.196	0.733	0.888	1.661
CHELPG
AIM
ESP

	x	y	z
x	7.970	-0.177	-0.003
y	-0.177	7.838	0.022
z	-0.003	0.022	6.890

<r²>	144.531
(<r²>)^1/2	12.022

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

using model chemistry: HF/Def2TZVPP

States and conformations

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