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	hartrees
Energy at 0K	-232.956028
Energy at 298.15K	-232.967294
HF Energy	-232.164475
Nuclear repulsion energy	185.576412

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3642	20.46
2	A'	3226	3014	30.37
3	A'	3134	2928	38.15
4	A'	3128	2923	19.38
5	A'	3117	2913	19.59
6	A'	3070	2869	50.16
7	A'	1592	1487	3.00
8	A'	1570	1467	3.85
9	A'	1557	1455	1.05
10	A'	1549	1448	0.15
11	A'	1506	1407	11.32
12	A'	1469	1373	1.63
13	A'	1438	1343	1.76
14	A'	1343	1255	17.50
15	A'	1274	1191	46.70
16	A'	1153	1078	1.25
17	A'	1112	1039	6.17
18	A'	1102	1029	79.84
19	A'	1046	978	0.44
20	A'	938	877	12.71
21	A'	448	418	13.40
22	A'	405	379	0.10
23	A'	189	177	2.71
24	A"	3225	3013	43.40
25	A"	3197	2987	37.73
26	A"	3166	2958	6.44
27	A"	3117	2913	51.63
28	A"	1563	1460	5.66
29	A"	1366	1277	0.12
30	A"	1356	1267	1.19
31	A"	1290	1205	0.15
32	A"	1228	1148	2.36
33	A"	984	919	0.15
34	A"	839	784	1.50
35	A"	763	713	1.29
36	A"	291	272	124.70
37	A"	264	246	2.11
38	A"	121	113	1.54
39	A"	113	105	5.49

Atom	x (Å)	y (Å)	z (Å)
C1	1.349	-0.350	0.000
C2	0.000	0.337	0.000
C3	-1.164	-0.646	0.000
C4	-2.517	0.052	0.000
O5	2.349	0.665	0.000
H6	1.437	-0.992	0.883
H7	1.437	-0.992	-0.883
H8	-0.057	0.984	0.876
H9	-0.057	0.984	-0.876
H10	-1.089	-1.297	0.874
H11	-1.089	-1.297	-0.874
H12	-3.335	-0.666	0.000
H13	-2.625	0.685	0.880
H14	-2.625	0.685	-0.880
H15	3.207	0.229	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5130	2.5297	3.8864	1.4248	1.0957	1.0957	2.1261	2.1261	2.7572	2.7572	4.6943	4.1992	4.1992	1.9466
C2	1.5130		1.5234	2.5331	2.3715	2.1471	2.1471	1.0910	1.0910	2.1488	2.1488	3.4825	2.7904	2.7904	3.2091
C3	2.5297	1.5234		1.5229	3.7493	2.7682	2.7682	2.1569	2.1569	1.0921	1.0921	2.1715	2.1636	2.1636	4.4577
C4	3.8864	2.5331	1.5229		4.9042	4.1838	4.1838	2.7733	2.7733	2.1500	2.1500	1.0882	1.0888	1.0888	5.7270
O5	1.4248	2.3715	3.7493	4.9042		2.0876	2.0876	2.5796	2.5796	4.0534	4.0534	5.8375	5.0510	5.0510	0.9633
H6	1.0957	2.1471	2.7682	4.1838	2.0876		1.7662	2.4769	3.0382	2.5441	3.0922	4.8640	4.3945	4.7349	2.3246
H7	1.0957	2.1471	2.7682	4.1838	2.0876	1.7662		3.0382	2.4769	3.0922	2.5441	4.8640	4.7349	4.3945	2.3246
H8	2.1261	1.0910	2.1569	2.7733	2.5796	2.4769	3.0382		1.7528	2.5033	3.0548	3.7734	2.5861	3.1259	3.4628
H9	2.1261	1.0910	2.1569	2.7733	2.5796	3.0382	2.4769	1.7528		3.0548	2.5033	3.7734	3.1259	2.5861	3.4628
H10	2.7572	2.1488	1.0921	2.1500	4.0534	2.5441	3.0922	2.5033	3.0548		1.7488	2.4915	2.5069	3.0596	4.6419
H11	2.7572	2.1488	1.0921	2.1500	4.0534	3.0922	2.5441	3.0548	2.5033	1.7488		2.4915	3.0596	2.5069	4.6419
H12	4.6943	3.4825	2.1715	1.0882	5.8375	4.8640	4.8640	3.7734	3.7734	2.4915	2.4915		1.7609	1.7609	6.6032
H13	4.1992	2.7904	2.1636	1.0888	5.0510	4.3945	4.7349	2.5861	3.1259	2.5069	3.0596	1.7609		1.7591	5.9160
H14	4.1992	2.7904	2.1636	1.0888	5.0510	4.7349	4.3945	3.1259	2.5861	3.0596	2.5069	1.7609	1.7591		5.9160
H15	1.9466	3.2091	4.4577	5.7270	0.9633	2.3246	2.3246	3.4628	3.4628	4.6419	4.6419	6.6032	5.9160	5.9160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.844	C1	C2	H8	108.376
C1	C2	H9	108.376	C1	O5	H15	107.622
C2	C1	O5	107.614	C2	C1	H6	109.746
C2	C1	H7	109.746	C2	C3	C4	112.515
C2	C3	H10	109.377	C2	C3	H11	109.377
C3	C2	H8	110.080	C3	C2	H9	110.080
C3	C4	H12	111.444	C3	C4	H13	110.775
C3	C4	H14	110.775	C4	C3	H10	109.502
C4	C3	H11	109.502	O5	C1	H6	111.164
O5	C1	H7	111.164	H6	C1	H7	107.409
H8	C2	H9	106.886	H10	C3	H11	106.381
H12	C4	H13	107.968	H12	C4	H14	107.968
H13	C4	H14	107.769

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

using model chemistry: MP2=FULL/6-31G**

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: MP2=FULL/6-31G**

States and conformations

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