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	hartrees
Energy at 0K	-232.934406
Energy at 298.15K	-232.945617
HF Energy	-232.165770
Nuclear repulsion energy	184.555316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3854	3671	29.15
2	A'	3178	3027	28.90
3	A'	3084	2938	37.52
4	A'	3079	2933	20.21
5	A'	3070	2924	27.06
6	A'	3019	2876	56.38
7	A'	1529	1456	2.65
8	A'	1506	1434	4.45
9	A'	1495	1424	2.04
10	A'	1486	1415	0.10
11	A'	1474	1404	7.03
12	A'	1415	1347	1.43
13	A'	1394	1328	4.12
14	A'	1311	1249	31.27
15	A'	1254	1194	29.49
16	A'	1135	1081	7.29
17	A'	1105	1053	27.09
18	A'	1094	1042	52.07
19	A'	1039	990	0.42
20	A'	921	877	9.91
21	A'	442	421	12.27
22	A'	398	379	0.12
23	A'	183	174	2.37
24	A"	3176	3025	41.68
25	A"	3148	2998	39.71
26	A"	3118	2970	5.12
27	A"	3065	2920	55.16
28	A"	1497	1426	6.60
29	A"	1325	1262	0.25
30	A"	1319	1257	0.53
31	A"	1252	1192	0.27
32	A"	1194	1137	2.37
33	A"	953	908	0.13
34	A"	819	780	1.25
35	A"	753	717	1.61
36	A"	287	273	108.07
37	A"	263	251	2.56
38	A"	120	114	1.23
39	A"	113	107	4.77

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-0.344	0.000
C2	0.000	0.339	0.000
C3	-1.165	-0.653	0.000
C4	-2.527	0.045	0.000
O5	2.354	0.673	0.000
H6	1.445	-0.996	0.894
H7	1.445	-0.996	-0.894
H8	-0.060	0.995	0.887
H9	-0.060	0.995	-0.887
H10	-1.088	-1.312	0.886
H11	-1.088	-1.312	-0.886
H12	-3.356	-0.683	0.000
H13	-2.639	0.687	0.891
H14	-2.639	0.687	-0.891
H15	3.210	0.224	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5207	2.5431	3.9059	1.4229	1.1100	1.1100	2.1434	2.1434	2.7761	2.7761	4.7269	4.2239	4.2239	1.9358
C2	1.5207		1.5299	2.5445	2.3778	2.1606	2.1606	1.1054	1.1054	2.1656	2.1656	3.5077	2.8072	2.8072	3.2117
C3	2.5431	1.5299		1.5305	3.7609	2.7801	2.7801	2.1736	2.1736	1.1064	1.1064	2.1906	2.1818	2.1818	4.4620
C4	3.9059	2.5445	1.5305		4.9219	4.2027	4.2027	2.7888	2.7888	2.1674	2.1674	1.1025	1.1035	1.1035	5.7399
O5	1.4229	2.3778	3.7609	4.9219		2.1009	2.1009	2.5922	2.5922	4.0706	4.0706	5.8686	5.0722	5.0722	0.9662
H6	1.1100	2.1606	2.7801	4.2027	2.1009		1.7874	2.4965	3.0665	2.5519	3.1109	4.8930	4.4173	4.7641	2.3246
H7	1.1100	2.1606	2.7801	4.2027	2.1009	1.7874		3.0665	2.4965	3.1109	2.5519	4.8930	4.7641	4.4173	2.3246
H8	2.1434	1.1054	2.1736	2.7888	2.5922	2.4965	3.0665		1.7740	2.5254	3.0854	3.8030	2.5974	3.1475	3.4747
H9	2.1434	1.1054	2.1736	2.7888	2.5922	3.0665	2.4965	1.7740		3.0854	2.5254	3.8030	3.1475	2.5974	3.4747
H10	2.7761	2.1656	1.1064	2.1674	4.0706	2.5519	3.1109	2.5254	3.0854		1.7710	2.5148	2.5300	3.0912	4.6486
H11	2.7761	2.1656	1.1064	2.1674	4.0706	3.1109	2.5519	3.0854	2.5254	1.7710		2.5148	3.0912	2.5300	4.6486
H12	4.7269	3.5077	2.1906	1.1025	5.8686	4.8930	4.8930	3.8030	3.8030	2.5148	2.5148		1.7837	1.7837	6.6277
H13	4.2239	2.8072	2.1818	1.1035	5.0722	4.4173	4.7641	2.5974	3.1475	2.5300	3.0912	1.7837		1.7814	5.9344
H14	4.2239	2.8072	2.1818	1.1035	5.0722	4.7641	4.4173	3.1475	2.5974	3.0912	2.5300	1.7837	1.7814		5.9344
H15	1.9358	3.2117	4.4620	5.7399	0.9662	2.3246	2.3246	3.4747	3.4747	4.6486	4.6486	6.6277	5.9344	5.9344

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.954	C1	C2	H8	108.380
C1	C2	H9	108.380	C1	O5	H15	106.682
C2	C1	O5	107.716	C2	C1	H6	109.444
C2	C1	H7	109.444	C2	C3	C4	112.489
C2	C3	H10	109.412	C2	C3	H11	109.412
C3	C2	H8	110.093	C3	C2	H9	110.093
C3	C4	H12	111.575	C3	C4	H13	110.810
C3	C4	H14	110.810	C4	C3	H10	109.508
C4	C3	H11	109.508	O5	C1	H6	111.486
O5	C1	H7	111.486	H6	C1	H7	107.249
H8	C2	H9	106.727	H10	C3	H11	106.323
H12	C4	H13	107.922	H12	C4	H14	107.922
H13	C4	H14	107.648

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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