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	hartrees
Energy at 0K	-233.428465
Energy at 298.15K	-233.439648
HF Energy	-233.428465
Nuclear repulsion energy	193.126068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3891	3715	24.25
2	A	3139	2998	34.69
3	A	3134	2992	26.95
4	A	3127	2986	49.30
5	A	3119	2978	26.82
6	A	3115	2974	24.35
7	A	3056	2918	28.11
8	A	3049	2912	19.25
9	A	3042	2904	30.37
10	A	2997	2862	51.96
11	A	1517	1448	18.77
12	A	1507	1439	7.99
13	A	1502	1435	0.49
14	A	1495	1427	5.37
15	A	1487	1419	1.11
16	A	1429	1365	28.24
17	A	1413	1349	2.92
18	A	1406	1342	19.52
19	A	1384	1321	2.16
20	A	1361	1300	3.85
21	A	1322	1262	0.39
22	A	1242	1186	12.14
23	A	1200	1146	0.37
24	A	1165	1112	0.80
25	A	1120	1069	0.10
26	A	1098	1049	143.95
27	A	975	930	0.14
28	A	956	913	5.63
29	A	929	887	0.65
30	A	903	862	8.32
31	A	827	790	7.34
32	A	494	471	5.80
33	A	419	400	1.54
34	A	357	340	2.34
35	A	286	273	108.92
36	A	258	246	8.71
37	A	245	234	29.33
38	A	221	211	1.14
39	A	119	114	3.53

Atom	x (Å)	y (Å)	z (Å)
C1	0.447	0.004	-0.347
C2	-0.781	-0.687	0.242
C3	1.706	-0.777	0.024
C4	0.549	1.459	0.107
O5	-2.013	-0.113	-0.155
H6	0.331	-0.010	-1.439
H7	1.651	-1.815	-0.322
H8	2.597	-0.323	-0.422
H9	1.853	-0.794	1.111
H10	-0.319	2.049	-0.207
H11	0.632	1.523	1.200
H12	1.434	1.943	-0.319
H13	-0.820	-1.726	-0.101
H14	-0.696	-0.708	1.342
H15	-2.086	0.764	0.234

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5277	1.5266	1.5267	2.4708	1.0991	2.1816	2.1758	2.1763	2.1882	2.1756	2.1751	2.1588	2.1608	2.7079
C2	1.5277		2.4980	2.5277	1.4160	2.1266	2.7398	3.4619	2.7753	2.8109	2.7923	3.4836	1.0948	1.1034	1.9514
C3	1.5266	2.4980		2.5181	3.7819	2.1493	1.0956	1.0947	1.0973	3.4840	2.7976	2.7545	2.7011	2.7411	4.0982
C4	1.5267	2.5277	2.5181		3.0170	2.1440	3.4805	2.7657	2.7890	1.0959	1.0980	1.0949	3.4723	2.7878	2.7280
O5	2.4708	1.4160	3.7819	3.0170		2.6748	4.0438	4.6228	4.1243	2.7473	3.3923	4.0166	2.0070	2.0808	0.9619
H6	1.0991	2.1266	2.1493	2.1440	2.6748		2.5000	2.5042	3.0716	2.4864	3.0675	2.5073	2.4617	3.0464	3.0397
H7	2.1816	2.7398	1.0956	3.4805	4.0438	2.5000		1.7691	1.7710	4.3389	3.8076	3.7640	2.4827	3.0829	4.5745
H8	2.1758	3.4619	1.0947	2.7657	4.6228	2.5042	1.7691		1.7675	3.7654	3.1468	2.5494	3.7077	3.7560	4.8522
H9	2.1763	2.7753	1.0973	2.7890	4.1243	3.0716	1.7710	1.7675		3.8123	2.6202	3.1157	3.0790	2.5610	4.3254
H10	2.1882	2.8109	3.4840	1.0959	2.7473	2.4864	4.3389	3.7654	3.8123		1.7778	1.7594	3.8096	3.1854	2.2290
H11	2.1756	2.7923	2.7976	1.0980	3.3923	3.0675	3.8076	3.1468	2.6202	1.7778		1.7684	3.7888	2.6007	2.9827
H12	2.1751	3.4836	2.7545	1.0949	4.0166	2.5073	3.7640	2.5494	3.1157	1.7594	1.7684		4.3111	3.7850	3.7528
H13	2.1588	1.0948	2.7011	3.4723	2.0070	2.4617	2.4827	3.7077	3.0790	3.8096	3.7888	4.3111		1.7698	2.8131
H14	2.1608	1.1034	2.7411	2.7878	2.0808	3.0464	3.0829	3.7560	2.5610	3.1854	2.6007	3.7850	1.7698		2.3082
H15	2.7079	1.9514	4.0982	2.7280	0.9619	3.0397	4.5745	4.8522	4.3254	2.2290	2.9827	3.7528	2.8131	2.3082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.090	C1	C2	H13	109.708
C1	C2	H14	109.363	C1	C3	H7	111.547
C1	C3	H8	111.133	C1	C3	H9	111.018
C1	C4	H10	112.055	C1	C4	H11	110.915
C1	C4	H12	111.062	C2	C1	C3	109.742
C2	C1	C4	111.702	C2	C1	H6	106.974
C2	O5	H15	108.793	C3	C1	C4	111.120
C3	C1	H6	108.787	C4	C1	H6	108.376
O5	C2	H13	105.416	O5	C2	H14	110.747
H7	C3	H8	107.744	H7	C3	H9	107.733
H8	C3	H9	107.482	H10	C4	H11	108.258
H10	C4	H12	106.852	H11	C4	H12	107.490
H13	C2	H14	107.241

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.137
2	C	-0.199
3	C	-0.614
4	C	-0.607
5	O	-0.506
6	H	0.173
7	H	0.164
8	H	0.166
9	H	0.164
10	H	0.152
11	H	0.166
12	H	0.170
13	H	0.154
14	H	0.137
15	H	0.342

	x	y	z	Total
	1.426	0.828	0.822	1.842
CHELPG
AIM
ESP

	x	y	z
x	8.360	-0.157	0.027
y	-0.157	8.120	-0.046
z	0.027	-0.046	7.177

<r²>	145.237
(<r²>)^1/2	12.051

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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