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	hartrees
Energy at 0K	-233.493663
Energy at 298.15K	-233.504847
HF Energy	-233.493663
Nuclear repulsion energy	193.768326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3877	3726	23.61
2	A	3118	2996	34.47
3	A	3112	2991	26.37
4	A	3106	2985	46.59
5	A	3098	2978	24.76
6	A	3086	2966	27.19
7	A	3040	2921	32.99
8	A	3035	2917	11.40
9	A	3029	2911	21.81
10	A	2977	2861	48.41
11	A	1509	1451	15.32
12	A	1499	1441	6.24
13	A	1496	1438	0.32
14	A	1487	1429	4.64
15	A	1480	1422	0.63
16	A	1424	1368	27.51
17	A	1407	1352	4.47
18	A	1398	1344	16.28
19	A	1386	1332	3.26
20	A	1365	1312	4.32
21	A	1322	1270	0.16
22	A	1246	1198	12.30
23	A	1200	1153	0.45
24	A	1164	1119	1.09
25	A	1122	1079	0.56
26	A	1094	1052	132.85
27	A	973	935	0.09
28	A	953	916	5.58
29	A	926	890	0.49
30	A	901	866	8.32
31	A	827	795	6.52
32	A	493	474	5.67
33	A	414	397	1.07
34	A	352	338	1.53
35	A	278	267	69.30
36	A	258	248	3.09
37	A	237	228	50.36
38	A	220	211	1.85
39	A	122	117	3.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.005	-0.346
C2	-0.775	-0.689	0.239
C3	1.705	-0.767	0.025
C4	0.537	1.455	0.106
O5	-2.005	-0.116	-0.155
H6	0.333	-0.010	-1.436
H7	1.656	-1.802	-0.322
H8	2.594	-0.310	-0.414
H9	1.847	-0.786	1.110
H10	-0.341	2.030	-0.198
H11	0.628	1.519	1.195
H12	1.408	1.951	-0.327
H13	-0.808	-1.725	-0.106
H14	-0.686	-0.716	1.336
H15	-2.079	0.748	0.253

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5231	1.5215	1.5216	2.4632	1.0956	2.1738	2.1699	2.1683	2.1786	2.1682	2.1695	2.1509	2.1527	2.7016
C2	1.5231		2.4909	2.5168	1.4124	2.1194	2.7324	3.4526	2.7645	2.7877	2.7855	3.4714	1.0923	1.1005	1.9405
C3	1.5215	2.4909		2.5122	3.7711	2.1423	1.0923	1.0915	1.0940	3.4733	2.7852	2.7565	2.6924	2.7276	4.0831
C4	1.5216	2.5168	2.5122		2.9991	2.1369	3.4705	2.7601	2.7833	1.0926	1.0947	1.0916	3.4588	2.7785	2.7138
O5	2.4632	1.4124	3.7711	2.9991		2.6678	4.0342	4.6100	4.1088	2.7155	3.3805	3.9931	2.0059	2.0781	0.9583
H6	1.0956	2.1194	2.1423	2.1369	2.6678		2.4902	2.4990	3.0613	2.4801	3.0575	2.4961	2.4511	3.0357	3.0408
H7	2.1738	2.7324	1.0923	3.4705	4.0342	2.4902		1.7645	1.7655	4.3232	3.7932	3.7606	2.4748	3.0682	4.5594
H8	2.1699	3.4526	1.0915	2.7601	4.6100	2.4990	1.7645		1.7624	3.7600	3.1303	2.5542	3.6969	3.7396	4.8377
H9	2.1683	2.7645	1.0940	2.7833	4.1088	3.0613	1.7655	1.7624		3.7985	2.6091	3.1217	3.0667	2.5442	4.3014
H10	2.1786	2.7877	3.4733	1.0926	2.7155	2.4801	4.3232	3.7600	3.7985		1.7723	1.7556	3.7848	3.1639	2.2062
H11	2.1682	2.7855	2.7852	1.0947	3.3805	3.0575	3.7932	3.1303	2.6091	1.7723		1.7634	3.7785	2.5968	2.9685
H12	2.1695	3.4714	2.7565	1.0916	3.9931	2.4961	3.7606	2.5542	3.1217	1.7556	1.7634		4.2970	3.7759	3.7338
H13	2.1509	1.0923	2.6924	3.4588	2.0059	2.4511	2.4748	3.6969	3.0667	3.7848	3.7785	4.2970		1.7634	2.8037
H14	2.1527	1.1005	2.7276	2.7785	2.0781	3.0357	3.0682	3.7396	2.5442	3.1639	2.5968	3.7759	1.7634		2.2924
H15	2.7016	1.9405	4.0831	2.7138	0.9583	3.0408	4.5594	4.8377	4.3014	2.2062	2.9685	3.7338	2.8037	2.2924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.041	C1	C2	H13	109.554
C1	C2	H14	109.215	C1	C3	H7	111.487
C1	C3	H8	111.220	C1	C3	H9	110.947
C1	C4	H10	111.844	C1	C4	H11	110.881
C1	C4	H12	111.169	C2	C1	C3	109.804
C2	C1	C4	111.510	C2	C1	H6	106.929
C2	O5	H15	108.353	C3	C1	C4	111.289
C3	C1	H6	108.794	C4	C1	H6	108.369
O5	C2	H13	105.714	O5	C2	H14	110.972
H7	C3	H8	107.801	H7	C3	H9	107.712
H8	C3	H9	107.494	H10	C4	H11	108.243
H10	C4	H12	106.983	H11	C4	H12	107.524
H13	C2	H14	107.066

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.063
2	C	0.024
3	C	-0.298
4	C	-0.309
5	O	-0.336
6	H	0.089
7	H	0.096
8	H	0.097
9	H	0.087
10	H	0.086
11	H	0.092
12	H	0.100
13	H	0.089
14	H	0.051
15	H	0.196

	x	y	z	Total
	1.154	0.747	0.727	1.555
CHELPG
AIM
ESP

	x	y	z
x	8.485	-0.183	-0.016
y	-0.183	8.340	0.007
z	-0.016	0.007	7.221

<r²>	144.054
(<r²>)^1/2	12.002

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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