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	hartrees
Energy at 0K	-229.623645
Energy at 298.15K	-229.634530
Nuclear repulsion energy	187.444683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3674	3674	59.93
2	A	3439	3439	4.36
3	A	3438	3438	5.68
4	A	3437	3437	2.28
5	A	3434	3434	3.44
6	A	3365	3365	6.61
7	A	3335	3335	3.57
8	A	3276	3276	3.57
9	A	3275	3275	2.78
10	A	3250	3250	12.65
11	A	1699	1699	2.23
12	A	1695	1695	1.01
13	A	1691	1691	0.69
14	A	1688	1688	0.31
15	A	1665	1665	0.84
16	A	1619	1619	11.68
17	A	1594	1594	0.14
18	A	1585	1585	0.68
19	A	1535	1535	1.18
20	A	1506	1506	5.52
21	A	1438	1438	12.58
22	A	1357	1357	3.49
23	A	1294	1294	2.13
24	A	1244	1244	1.19
25	A	1210	1210	1.37
26	A	1154	1154	8.60
27	A	1060	1060	0.33
28	A	1030	1030	1.78
29	A	1018	1018	0.60
30	A	967	967	3.11
31	A	869	869	3.46
32	A	487	487	3.24
33	A	434	434	7.21
34	A	367	367	14.91
35	A	347	347	38.82
36	A	267	267	0.86
37	A	228	228	1.43
38	A	213	213	0.13
39	A	91	91	2.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.459	0.002	-0.354
C2	-0.828	-0.670	0.284
C3	1.732	-0.842	0.010
C4	0.632	1.492	0.114
O5	-2.105	-0.101	-0.181
H6	0.332	-0.006	-1.463
H7	1.629	-1.886	-0.356
H8	2.640	-0.397	-0.453
H9	1.882	-0.871	1.111
H10	-0.236	2.114	-0.194
H11	0.728	1.548	1.220
H12	1.546	1.935	-0.337
H13	-0.854	-1.748	-0.013
H14	-0.743	-0.630	1.404
H15	-2.051	0.853	0.202

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5857	1.5705	1.5713	2.5712	1.1168	2.2214	2.2202	2.2212	2.2297	2.2227	2.2177	2.2140	2.2211	2.7074
C2	1.5857		2.5813	2.6141	1.4732	2.2004	2.8158	3.5566	2.8408	2.8863	2.8664	3.5785	1.1191	1.1235	1.9543
C3	1.5705	2.5813		2.5824	3.9129	2.1973	1.1116	1.1116	1.1120	3.5576	2.8608	2.8041	2.7408	2.8493	4.1499
C4	1.5713	2.6141	2.5824		3.1799	2.1959	3.5536	2.8152	2.8533	1.1117	1.1121	1.1114	3.5668	2.8388	2.7589
O5	2.5712	1.4732	3.9129	3.1799		2.7553	4.1425	4.7621	4.2613	2.8978	3.5649	4.1826	2.0755	2.1558	1.0293
H6	1.1168	2.2004	2.1973	2.1959	2.7553		2.5379	2.5496	3.1268	2.5360	3.1263	2.5511	2.5584	3.1253	3.0318
H7	2.2214	2.8158	1.1116	3.5536	4.1425	2.5379		1.8025	1.8024	4.4171	3.8846	3.8218	2.5103	3.2100	4.6211
H8	2.2202	3.5566	1.1116	2.8152	4.7621	2.5496	1.8025		1.8016	3.8277	3.1999	2.5786	3.7721	3.8667	4.8988
H9	2.2212	2.8408	1.1120	2.8533	4.2613	3.1268	1.8024	1.8016		3.8863	2.6821	3.1751	3.0852	2.6526	4.3890
H10	2.2297	2.8863	3.5576	1.1117	2.8978	2.5360	4.4171	3.8277	3.8863		1.8034	1.7970	3.9159	3.2162	2.2451
H11	2.2227	2.8664	2.8608	1.1121	3.5649	3.1263	3.8846	3.1999	2.6821	1.8034		1.8010	3.8585	2.6350	3.0400
H12	2.2177	3.5785	2.8041	1.1114	4.1826	2.5511	3.8218	2.5786	3.1751	1.7970	1.8010		4.4077	3.8536	3.7943
H13	2.2140	1.1191	2.7408	3.5668	2.0755	2.5584	2.5103	3.7721	3.0852	3.9159	3.8585	4.4077		1.8082	2.8713
H14	2.2211	1.1235	2.8493	2.8388	2.1558	3.1253	3.2100	3.8667	2.6526	3.2162	2.6350	3.8536	1.8082		2.3135
H15	2.7074	1.9543	4.1499	2.7589	1.0293	3.0318	4.6211	4.8988	4.3890	2.2451	3.0400	3.7943	2.8713	2.3135

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.353	C1	C2	H13	108.654
C1	C2	H14	108.949	C1	C3	H7	110.668
C1	C3	H8	110.573	C1	C3	H9	110.630
C1	C4	H10	111.255	C1	C4	H11	110.688
C1	C4	H12	110.341	C2	C1	C3	109.739
C2	C1	C4	111.795	C2	C1	H6	107.757
C2	O5	H15	101.208	C3	C1	C4	110.560
C3	C1	H6	108.522	C4	C1	H6	108.361
O5	C2	H13	105.575	O5	C2	H14	111.535
H7	C3	H8	108.343	H7	C3	H9	108.303
H8	C3	H9	108.236	H10	C4	H11	108.382
H10	C4	H12	107.873	H11	C4	H12	108.194
H13	C2	H14	107.479

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

using model chemistry: CCD/STO-3G

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

using model chemistry: CCD/STO-3G

States and conformations

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