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	hartrees
Energy at 0K	-232.995231
Energy at 298.15K	-233.006351
HF Energy	-232.170933
Nuclear repulsion energy	185.092613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3955	3680	29.68
2	A'	3206	2983	38.73
3	A'	3128	2910	44.73
4	A'	3121	2904	22.90
5	A'	3110	2894	34.57
6	A'	3086	2871	46.46
7	A'	1585	1475	2.97
8	A'	1562	1453	5.14
9	A'	1550	1442	1.02
10	A'	1545	1438	0.48
11	A'	1505	1401	11.96
12	A'	1471	1369	2.16
13	A'	1443	1343	0.94
14	A'	1347	1253	15.38
15	A'	1272	1184	47.29
16	A'	1149	1069	1.43
17	A'	1111	1034	77.49
18	A'	1106	1029	14.99
19	A'	1039	966	0.24
20	A'	935	870	10.81
21	A'	448	417	14.23
22	A'	404	376	0.09
23	A'	189	176	2.99
24	A"	3203	2980	62.44
25	A"	3182	2961	40.65
26	A"	3147	2928	6.34
27	A"	3125	2908	36.19
28	A"	1550	1442	7.12
29	A"	1356	1262	0.21
30	A"	1349	1255	1.35
31	A"	1286	1197	0.34
32	A"	1225	1140	2.06
33	A"	978	910	0.13
34	A"	836	778	1.01
35	A"	759	706	0.62
36	A"	251	233	7.97
37	A"	231	215	121.99
38	A"	110	103	2.60
39	A"	96	89	11.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	-0.354	0.000
C2	0.000	0.341	0.000
C3	-1.170	-0.642	0.000
C4	-2.527	0.060	0.000
O5	2.363	0.651	0.000
H6	1.441	-0.991	0.886
H7	1.441	-0.991	-0.886
H8	-0.056	0.988	0.878
H9	-0.056	0.988	-0.878
H10	-1.097	-1.292	0.876
H11	-1.097	-1.292	-0.876
H12	-3.345	-0.659	0.000
H13	-2.635	0.693	0.881
H14	-2.635	0.693	-0.881
H15	3.224	0.224	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5175	2.5357	3.8981	1.4280	1.0947	1.0947	2.1324	2.1324	2.7627	2.7627	4.7043	4.2124	4.2124	1.9619
C2	1.5175		1.5285	2.5426	2.3837	2.1526	2.1526	1.0921	1.0921	2.1539	2.1539	3.4917	2.8005	2.8005	3.2257
C3	2.5357	1.5285		1.5279	3.7629	2.7789	2.7789	2.1610	2.1610	1.0932	1.0932	2.1753	2.1692	2.1692	4.4785
C4	3.8981	2.5426	1.5279		4.9261	4.1990	4.1990	2.7814	2.7814	2.1541	2.1541	1.0894	1.0903	1.0903	5.7530
O5	1.4280	2.3837	3.7629	4.9261		2.0814	2.0814	2.5961	2.5961	4.0646	4.0646	5.8573	5.0755	5.0755	0.9602
H6	1.0947	2.1526	2.7789	4.1990	2.0814		1.7712	2.4816	3.0443	2.5558	3.1041	4.8786	4.4098	4.7505	2.3326
H7	1.0947	2.1526	2.7789	4.1990	2.0814	1.7712		3.0443	2.4816	3.1041	2.5558	4.8786	4.7505	4.4098	2.3326
H8	2.1324	1.0921	2.1610	2.7814	2.5961	2.4816	3.0443		1.7557	2.5068	3.0594	3.7818	2.5953	3.1351	3.4803
H9	2.1324	1.0921	2.1610	2.7814	2.5961	3.0443	2.4816	1.7557		3.0594	2.5068	3.7818	3.1351	2.5953	3.4803
H10	2.7627	2.1539	1.0932	2.1541	4.0646	2.5558	3.1041	2.5068	3.0594		1.7521	2.4945	2.5112	3.0649	4.6625
H11	2.7627	2.1539	1.0932	2.1541	4.0646	3.1041	2.5558	3.0594	2.5068	1.7521		2.4945	3.0649	2.5112	4.6625
H12	4.7043	3.4917	2.1753	1.0894	5.8573	4.8786	4.8786	3.7818	3.7818	2.4945	2.4945		1.7635	1.7635	6.6282
H13	4.2124	2.8005	2.1692	1.0903	5.0755	4.4098	4.7505	2.5953	3.1351	2.5112	3.0649	1.7635		1.7621	5.9429
H14	4.2124	2.8005	2.1692	1.0903	5.0755	4.7505	4.4098	3.1351	2.5953	3.0649	2.5112	1.7635	1.7621		5.9429
H15	1.9619	3.2257	4.4785	5.7530	0.9602	2.3326	2.3326	3.4803	3.4803	4.6625	4.6625	6.6282	5.9429	5.9429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.700	C1	C2	H8	108.501
C1	C2	H9	108.501	C1	O5	H15	108.888
C2	C1	O5	108.007	C2	C1	H6	109.929
C2	C1	H7	109.929	C2	C3	C4	112.587
C2	C3	H10	109.357	C2	C3	H11	109.357
C3	C2	H8	109.981	C3	C2	H9	109.981
C3	C4	H12	111.324	C3	C4	H13	110.780
C3	C4	H14	110.780	C4	C3	H10	109.419
C4	C3	H11	109.419	O5	C1	H6	110.494
O5	C1	H7	110.494	H6	C1	H7	107.991
H8	C2	H9	106.996	H10	C3	H11	106.518
H12	C4	H13	108.003	H12	C4	H14	108.003
H13	C4	H14	107.815

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: MP3/6-31+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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All results from a given calculation for C4H10O (1-Butanol)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀O (1-Butanol)