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	hartrees
Energy at 0K	-233.131159
Energy at 298.15K	-233.142243
HF Energy	-232.232065
Nuclear repulsion energy	185.571988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3870	3687	29.75
2	A'	3171	3021	32.10
3	A'	3091	2945	42.43
4	A'	3079	2933	23.70
5	A'	3074	2929	21.05
6	A'	3042	2898	47.32
7	A'	1557	1484	3.49
8	A'	1532	1460	5.72
9	A'	1520	1449	1.53
10	A'	1514	1442	0.00
11	A'	1487	1417	8.62
12	A'	1438	1370	2.81
13	A'	1421	1354	1.21
14	A'	1328	1265	12.80
15	A'	1268	1208	38.22
16	A'	1140	1086	0.57
17	A'	1096	1045	0.86
18	A'	1085	1033	94.65
19	A'	1029	980	1.06
20	A'	927	884	11.46
21	A'	444	423	13.88
22	A'	401	382	0.10
23	A'	186	177	2.78
24	A"	3169	3019	57.20
25	A"	3152	3003	27.53
26	A"	3118	2970	4.42
27	A"	3088	2942	36.88
28	A"	1522	1450	7.35
29	A"	1342	1279	0.47
30	A"	1337	1274	0.76
31	A"	1273	1213	0.37
32	A"	1215	1157	1.67
33	A"	973	927	0.10
34	A"	840	800	1.08
35	A"	769	733	0.97
36	A"	251	239	1.51
37	A"	211	201	110.66
38	A"	113	107	0.43
39	A"	91	87	16.47

Atom	x (Å)	y (Å)	z (Å)
C1	1.339	-0.357	0.000
C2	0.000	0.343	0.000
C3	-1.167	-0.635	0.000
C4	-2.516	0.071	0.000
O5	2.362	0.638	0.000
H6	1.419	-0.995	0.887
H7	1.419	-0.995	-0.887
H8	-0.057	0.986	0.880
H9	-0.057	0.986	-0.880
H10	-1.095	-1.284	0.877
H11	-1.095	-1.284	-0.877
H12	-3.340	-0.643	0.000
H13	-2.620	0.704	0.881
H14	-2.620	0.704	-0.881
H15	3.209	0.180	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5112	2.5215	3.8793	1.4269	1.0953	1.0953	2.1280	2.1280	2.7488	2.7488	4.6877	4.1929	4.1929	1.9448
C2	1.5112		1.5223	2.5308	2.3804	2.1425	2.1425	1.0918	1.0918	2.1479	2.1479	3.4819	2.7878	2.7878	3.2127
C3	2.5215	1.5223		1.5232	3.7514	2.7572	2.7572	2.1532	2.1532	1.0929	1.0929	2.1730	2.1643	2.1643	4.4505
C4	3.8793	2.5308	1.5232		4.9111	4.1725	4.1725	2.7680	2.7680	2.1500	2.1500	1.0897	1.0904	1.0904	5.7258
O5	1.4269	2.3804	3.7514	4.9111		2.0841	2.0841	2.5973	2.5973	4.0516	4.0516	5.8437	5.0598	5.0598	0.9626
H6	1.0953	2.1425	2.7572	4.1725	2.0841		1.7731	2.4708	3.0375	2.5310	3.0848	4.8534	4.3823	4.7254	2.3172
H7	1.0953	2.1425	2.7572	4.1725	2.0841	1.7731		3.0375	2.4708	3.0848	2.5310	4.8534	4.7254	4.3823	2.3172
H8	2.1280	1.0918	2.1532	2.7680	2.5973	2.4708	3.0375		1.7603	2.4962	3.0526	3.7691	2.5787	3.1229	3.4766
H9	2.1280	1.0918	2.1532	2.7680	2.5973	3.0375	2.4708	1.7603		3.0526	2.4962	3.7691	3.1229	2.5787	3.4766
H10	2.7488	2.1479	1.0929	2.1500	4.0516	2.5310	3.0848	2.4962	3.0526		1.7540	2.4933	2.5054	3.0608	4.6298
H11	2.7488	2.1479	1.0929	2.1500	4.0516	3.0848	2.5310	3.0526	2.4962	1.7540		2.4933	3.0608	2.5054	4.6298
H12	4.6877	3.4819	2.1730	1.0897	5.8437	4.8534	4.8534	3.7691	3.7691	2.4933	2.4933		1.7635	1.7635	6.5996
H13	4.1929	2.7878	2.1643	1.0904	5.0598	4.3823	4.7254	2.5787	3.1229	2.5054	3.0608	1.7635		1.7626	5.9181
H14	4.1929	2.7878	2.1643	1.0904	5.0598	4.7254	4.3823	3.1229	2.5787	3.0608	2.5054	1.7635	1.7626		5.9181
H15	1.9448	3.2127	4.4505	5.7258	0.9626	2.3172	2.3172	3.4766	3.4766	4.6298	4.6298	6.5996	5.9181	5.9181

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.446	C1	C2	H8	108.601
C1	C2	H9	108.601	C1	O5	H15	107.357
C2	C1	O5	108.195	C2	C1	H6	109.532
C2	C1	H7	109.532	C2	C3	C4	112.405
C2	C3	H10	109.334	C2	C3	H11	109.334
C3	C2	H8	109.810	C3	C2	H9	109.810
C3	C4	H12	111.458	C3	C4	H13	110.719
C3	C4	H14	110.719	C4	C3	H10	109.439
C4	C3	H11	109.439	O5	C1	H6	110.749
O5	C1	H7	110.749	H6	C1	H7	108.073
H8	C2	H9	107.434	H10	C3	H11	106.727
H12	C4	H13	107.979	H12	C4	H14	107.979
H13	C4	H14	107.849

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

using model chemistry: MP2=FULL/TZVP

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/TZVP

States and conformations

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