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	hartrees
Energy at 0K	-233.299408
Energy at 298.15K	-233.310527
HF Energy	-232.241204
Nuclear repulsion energy	186.233437

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3862	3674	37.88
2	A'	3154	3001	26.78
3	A'	3077	2927	54.16
4	A'	3075	2925	14.32
5	A'	3062	2913	13.51
6	A'	3039	2891	40.56
7	A'	1546	1470	3.32
8	A'	1529	1455	6.01
9	A'	1514	1441	1.11
10	A'	1507	1434	0.16
11	A'	1465	1394	7.22
12	A'	1422	1353	3.08
13	A'	1401	1333	1.81
14	A'	1312	1249	18.06
15	A'	1256	1195	27.82
16	A'	1133	1078	2.37
17	A'	1096	1043	1.61
18	A'	1081	1029	100.43
19	A'	1031	980	2.21
20	A'	925	880	11.32
21	A'	444	422	12.99
22	A'	400	380	0.11
23	A'	183	174	2.46
24	A"	3150	2997	39.07
25	A"	3127	2975	31.63
26	A"	3096	2946	2.37
27	A"	3075	2925	24.94
28	A"	1527	1453	7.51
29	A"	1345	1279	0.00
30	A"	1338	1273	0.80
31	A"	1268	1206	0.14
32	A"	1202	1143	1.13
33	A"	965	918	0.01
34	A"	814	774	0.78
35	A"	733	698	1.72
36	A"	260	247	100.47
37	A"	240	228	6.32
38	A"	114	108	2.00
39	A"	96	91	5.55

Atom	x (Å)	y (Å)	z (Å)
C1	1.329	-0.364	0.000
C2	0.000	0.339	0.000
C3	-1.160	-0.631	0.000
C4	-2.497	0.082	0.000
O5	2.344	0.630	0.000
H6	1.409	-1.000	0.885
H7	1.409	-1.000	-0.885
H8	-0.052	0.985	0.877
H9	-0.052	0.985	-0.877
H10	-1.092	-1.279	0.875
H11	-1.092	-1.279	-0.875
H12	-3.322	-0.626	0.000
H13	-2.595	0.715	0.879
H14	-2.595	0.715	-0.879
H15	3.196	0.187	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5035	2.5038	3.8518	1.4206	1.0928	1.0928	2.1202	2.1202	2.7318	2.7318	4.6585	4.1637	4.1637	1.9468
C2	1.5035		1.5128	2.5101	2.3621	2.1362	2.1362	1.0903	1.0903	2.1391	2.1391	3.4594	2.7657	2.7657	3.2000
C3	2.5038	1.5128		1.5149	3.7246	2.7426	2.7426	2.1468	2.1468	1.0908	1.0908	2.1616	2.1552	2.1552	4.4329
C4	3.8518	2.5101	1.5149		4.8720	4.1487	4.1487	2.7497	2.7497	2.1430	2.1430	1.0873	1.0881	1.0881	5.6942
O5	1.4206	2.3621	3.7246	4.8720		2.0773	2.0773	2.5763	2.5763	4.0267	4.0267	5.8037	5.0176	5.0176	0.9606
H6	1.0928	2.1362	2.7426	4.1487	2.0773		1.7691	2.4649	3.0298	2.5164	3.0705	4.8278	4.3565	4.7000	2.3208
H7	1.0928	2.1362	2.7426	4.1487	2.0773	1.7691		3.0298	2.4649	3.0705	2.5164	4.8278	4.7000	4.3565	2.3208
H8	2.1202	1.0903	2.1468	2.7497	2.5763	2.4649	3.0298		1.7545	2.4907	3.0454	3.7491	2.5572	3.1024	3.4581
H9	2.1202	1.0903	2.1468	2.7497	2.5763	3.0298	2.4649	1.7545		3.0454	2.4907	3.7491	3.1024	2.5572	3.4581
H10	2.7318	2.1391	1.0908	2.1430	4.0267	2.5164	3.0705	2.4907	3.0454		1.7501	2.4832	2.4975	3.0521	4.6154
H11	2.7318	2.1391	1.0908	2.1430	4.0267	3.0705	2.5164	3.0454	2.4907	1.7501		2.4832	3.0521	2.4975	4.6154
H12	4.6585	3.4594	2.1616	1.0873	5.8037	4.8278	4.8278	3.7491	3.7491	2.4832	2.4832		1.7609	1.7609	6.5689
H13	4.1637	2.7657	2.1552	1.0881	5.0176	4.3565	4.7000	2.5572	3.1024	2.4975	3.0521	1.7609		1.7584	5.8817
H14	4.1637	2.7657	2.1552	1.0881	5.0176	4.7000	4.3565	3.1024	2.5572	3.0521	2.4975	1.7609	1.7584		5.8817
H15	1.9468	3.2000	4.4329	5.6942	0.9606	2.3208	2.3208	3.4581	3.4581	4.6154	4.6154	6.5689	5.8817	5.8817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.213	C1	C2	H8	108.602
C1	C2	H9	108.602	C1	O5	H15	108.132
C2	C1	O5	107.728	C2	C1	H6	109.712
C2	C1	H7	109.712	C2	C3	C4	112.005
C2	C3	H10	109.425	C2	C3	H11	109.425
C3	C2	H8	110.061	C3	C2	H9	110.061
C3	C4	H12	111.280	C3	C4	H13	110.717
C3	C4	H14	110.717	C4	C3	H10	109.581
C4	C3	H11	109.581	O5	C1	H6	110.802
O5	C1	H7	110.802	H6	C1	H7	108.081
H8	C2	H9	107.151	H10	C3	H11	106.679
H12	C4	H13	108.093	H12	C4	H14	108.093
H13	C4	H14	107.813

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

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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