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	hartrees
Energy at 0K	-232.947702
Energy at 298.15K	-232.958794
HF Energy	-232.170455
Nuclear repulsion energy	185.144718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3877	3647	30.62
2	A'	3209	3019	33.15
3	A'	3121	2936	42.77
4	A'	3114	2929	25.29
5	A'	3104	2919	27.63
6	A'	3076	2894	48.36
7	A'	1573	1480	2.63
8	A'	1552	1460	6.18
9	A'	1540	1449	1.20
10	A'	1535	1444	0.16
11	A'	1482	1394	14.04
12	A'	1457	1370	3.00
13	A'	1425	1340	0.33
14	A'	1329	1250	10.20
15	A'	1257	1183	40.01
16	A'	1141	1073	0.57
17	A'	1105	1039	0.67
18	A'	1083	1019	99.22
19	A'	1033	971	2.38
20	A'	932	877	12.82
21	A'	445	418	14.83
22	A'	403	379	0.10
23	A'	187	176	3.09
24	A"	3208	3017	49.06
25	A"	3185	2995	37.74
26	A"	3151	2964	6.31
27	A"	3127	2941	34.32
28	A"	1544	1453	7.95
29	A"	1349	1269	0.26
30	A"	1340	1261	1.76
31	A"	1277	1201	0.10
32	A"	1214	1142	1.53
33	A"	974	916	0.07
34	A"	834	784	0.88
35	A"	760	715	0.90
36	A"	255	240	3.83
37	A"	224	211	124.31
38	A"	110	103	2.07
39	A"	95	89	13.75

Atom	x (Å)	y (Å)	z (Å)
C1	1.345	-0.358	0.000
C2	0.000	0.338	0.000
C3	-1.170	-0.642	0.000
C4	-2.522	0.064	0.000
O5	2.361	0.653	0.000
H6	1.437	-0.994	0.887
H7	1.437	-0.994	-0.887
H8	-0.055	0.985	0.879
H9	-0.055	0.985	-0.879
H10	-1.098	-1.292	0.877
H11	-1.098	-1.292	-0.877
H12	-3.345	-0.652	0.000
H13	-2.627	0.698	0.881
H14	-2.627	0.698	-0.881
H15	3.225	0.222	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5145	2.5306	3.8901	1.4334	1.0955	1.0955	2.1301	2.1301	2.7586	2.7586	4.6987	4.2035	4.2035	1.9679
C2	1.5145		1.5260	2.5371	2.3819	2.1510	2.1510	1.0928	1.0928	2.1522	2.1522	3.4879	2.7943	2.7943	3.2274
C3	2.5306	1.5260		1.5256	3.7606	2.7757	2.7757	2.1591	2.1591	1.0939	1.0939	2.1749	2.1669	2.1669	4.4791
C4	3.8901	2.5371	1.5256		4.9187	4.1929	4.1929	2.7762	2.7762	2.1528	2.1528	1.0901	1.0907	1.0907	5.7497
O5	1.4334	2.3819	3.7606	4.9187		2.0868	2.0868	2.5926	2.5926	4.0642	4.0642	5.8528	5.0657	5.0657	0.9656
H6	1.0955	2.1510	2.7757	4.1929	2.0868		1.7740	2.4788	3.0436	2.5524	3.1026	4.8749	4.4021	4.7440	2.3380
H7	1.0955	2.1510	2.7757	4.1929	2.0868	1.7740		3.0436	2.4788	3.1026	2.5524	4.8749	4.7440	4.4021	2.3380
H8	2.1301	1.0928	2.1591	2.7762	2.5926	2.4788	3.0436		1.7580	2.5044	3.0586	3.7777	2.5879	3.1299	3.4809
H9	2.1301	1.0928	2.1591	2.7762	2.5926	3.0436	2.4788	1.7580		3.0586	2.5044	3.7777	3.1299	2.5879	3.4809
H10	2.7586	2.1522	1.0939	2.1528	4.0642	2.5524	3.1026	2.5044	3.0586		1.7538	2.4949	2.5091	3.0639	4.6642
H11	2.7586	2.1522	1.0939	2.1528	4.0642	3.1026	2.5524	3.0586	2.5044	1.7538		2.4949	3.0639	2.5091	4.6642
H12	4.6987	3.4879	2.1749	1.0901	5.8528	4.8749	4.8749	3.7777	3.7777	2.4949	2.4949		1.7642	1.7642	6.6277
H13	4.2035	2.7943	2.1669	1.0907	5.0657	4.4021	4.7440	2.5879	3.1299	2.5091	3.0639	1.7642		1.7629	5.9375
H14	4.2035	2.7943	2.1669	1.0907	5.0657	4.7440	4.4021	3.1299	2.5879	3.0639	2.5091	1.7642	1.7629		5.9375
H15	1.9679	3.2274	4.4791	5.7497	0.9656	2.3380	2.3380	3.4809	3.4809	4.6642	4.6642	6.6277	5.9375	5.9375

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.669	C1	C2	H8	108.484
C1	C2	H9	108.484	C1	O5	H15	108.659
C2	C1	O5	107.773	C2	C1	H6	109.967
C2	C1	H7	109.967	C2	C3	C4	112.485
C2	C3	H10	109.364	C2	C3	H11	109.364
C3	C2	H8	109.966	C3	C2	H9	109.966
C3	C4	H12	111.412	C3	C4	H13	110.737
C3	C4	H14	110.737	C4	C3	H10	109.438
C4	C3	H11	109.438	O5	C1	H6	110.505
O5	C1	H7	110.505	H6	C1	H7	108.128
H8	C2	H9	107.098	H10	C3	H11	106.577
H12	C4	H13	107.992	H12	C4	H14	107.992
H13	C4	H14	107.835

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

using model chemistry: MP2/6-31+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: MP2/6-31+G**

States and conformations

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