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	hartrees
Energy at 0K	-232.129908
Energy at 298.15K	-232.141236
HF Energy	-232.129908
Nuclear repulsion energy	192.474881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3556	3426	1.95
2	A	3143	3028	35.98
3	A	3140	3024	11.29
4	A	3135	3020	55.43
5	A	3126	3011	19.89
6	A	3122	3007	9.73
7	A	3086	2972	5.12
8	A	3057	2945	15.89
9	A	3052	2940	21.10
10	A	2996	2886	48.10
11	A	1580	1522	20.34
12	A	1566	1509	8.72
13	A	1558	1501	5.42
14	A	1554	1497	2.55
15	A	1545	1488	0.91
16	A	1464	1411	13.79
17	A	1441	1388	20.70
18	A	1418	1366	6.45
19	A	1414	1362	2.86
20	A	1401	1350	17.77
21	A	1352	1302	0.26
22	A	1285	1238	13.14
23	A	1226	1181	3.94
24	A	1177	1134	5.23
25	A	1131	1090	4.13
26	A	1048	1010	81.71
27	A	1000	963	1.91
28	A	969	933	11.95
29	A	958	923	8.22
30	A	922	888	15.04
31	A	829	799	9.48
32	A	485	467	5.98
33	A	429	413	5.16
34	A	383	369	46.04
35	A	329	317	44.61
36	A	263	254	3.46
37	A	242	233	68.28
38	A	236	227	0.26
39	A	116	112	9.36

Atom	x (Å)	y (Å)	z (Å)
C1	0.460	0.004	-0.368
C2	-0.747	-0.734	0.222
C3	1.748	-0.717	0.041
C4	0.472	1.462	0.105
O5	-2.013	-0.128	-0.146
H6	0.356	-0.013	-1.460
H7	1.742	-1.760	-0.299
H8	2.626	-0.221	-0.389
H9	1.854	-0.712	1.134
H10	-0.446	1.972	-0.208
H11	0.553	1.506	1.200
H12	1.322	2.006	-0.322
H13	-0.786	-1.753	-0.176
H14	-0.618	-0.801	1.317
H15	-2.096	0.714	0.367

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5325	1.5319	1.5330	2.4860	1.0979	2.1814	2.1778	2.1707	2.1729	2.1733	2.1807	2.1619	2.1552	2.7523
C2	1.5325		2.5020	2.5148	1.4512	2.1373	2.7423	3.4659	2.7568	2.7572	2.7685	3.4766	1.0945	1.1040	1.9845
C3	1.5319	2.5020		2.5255	3.8117	2.1656	1.0969	1.0957	1.0980	3.4796	2.7770	2.7797	2.7463	2.6897	4.1148
C4	1.5330	2.5148	2.5255		2.9612	2.1538	3.4861	2.7768	2.7735	1.0963	1.0988	1.0956	3.4639	2.7885	2.6879
O5	2.4860	1.4512	3.8117	2.9612		2.7113	4.0973	4.6460	4.1155	2.6215	3.3266	3.9633	2.0368	2.1300	0.9896
H6	1.0979	2.1373	2.1656	2.1538	2.7113		2.5145	2.5190	3.0766	2.4802	3.0697	2.5108	2.4461	3.0465	3.1429
H7	2.1814	2.7423	1.0969	3.4861	4.0973	2.5145		1.7767	1.7789	4.3270	3.7848	3.7889	2.5311	3.0172	4.6147
H8	2.1778	3.4659	1.0957	2.7768	4.6460	2.5190	1.7767		1.7758	3.7783	3.1305	2.5810	3.7459	3.7105	4.8722
H9	2.1707	2.7568	1.0980	2.7735	4.1155	3.0766	1.7789	1.7758		3.7810	2.5720	3.1287	3.1257	2.4812	4.2693
H10	2.1729	2.7572	3.4796	1.0963	2.6215	2.4802	4.3270	3.7783	3.7810		1.7883	1.7718	3.7413	3.1691	2.1534
H11	2.1733	2.7685	2.7770	1.0988	3.3266	3.0697	3.7848	3.1305	2.5720	1.7883		1.7773	3.7823	2.5892	2.8876
H12	2.1807	3.4766	2.7797	1.0956	3.9633	2.5108	3.7889	2.5810	3.1287	1.7718	1.7773		4.3122	3.7850	3.7184
H13	2.1619	1.0945	2.7463	3.4639	2.0368	2.4461	2.5311	3.7459	3.1257	3.7413	3.7823	4.3122		1.7783	2.8458
H14	2.1552	1.1040	2.6897	2.7885	2.1300	3.0465	3.0172	3.7105	2.4812	3.1691	2.5892	3.7850	1.7783		2.3193
H15	2.7523	1.9845	4.1148	2.6879	0.9896	3.1429	4.6147	4.8722	4.2693	2.1534	2.8876	3.7184	2.8458	2.3193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	112.835	C1	C2	H13	109.645
C1	C2	H14	108.575	C1	C3	H7	111.083
C1	C3	H8	110.861	C1	C3	H9	110.166
C1	C4	H10	110.354	C1	C4	H11	110.240
C1	C4	H12	111.018	C2	C1	C3	109.470
C2	C1	C4	110.241	C2	C1	H6	107.544
C2	O5	H15	107.280	C3	C1	C4	110.973
C3	C1	H6	109.770	C4	C1	H6	108.774
O5	C2	H13	105.423	O5	C2	H14	112.236
H7	C3	H8	108.247	H7	C3	H9	108.287
H8	C3	H9	108.097	H10	C4	H11	109.111
H10	C4	H12	107.864	H11	C4	H12	108.182
H13	C2	H14	107.973

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

using model chemistry: HSEh1PBE/3-21G

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	-0.332
2	C	-0.143
3	C	-0.603
4	C	-0.609
5	O	-0.566
6	H	0.233
7	H	0.212
8	H	0.216
9	H	0.206
10	H	0.202
11	H	0.202
12	H	0.220
13	H	0.228
14	H	0.183
15	H	0.350

	x	y	z	Total
	1.261	0.751	1.040	1.798
CHELPG
AIM
ESP

	x	y	z
x	6.803	-0.259	0.011
y	-0.259	6.773	0.130
z	0.011	0.130	5.862

<r²>	144.670
(<r²>)^1/2	12.028

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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