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	hartrees
Energy at 0K	-233.045662
Energy at 298.15K	-233.056739
HF Energy	-232.231984
Nuclear repulsion energy	185.451597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3868	3666	29.45
2	A'	3171	3005	32.68
3	A'	3091	2930	42.90
4	A'	3080	2919	23.72
5	A'	3075	2914	21.45
6	A'	3043	2884	47.47
7	A'	1557	1476	3.44
8	A'	1532	1452	5.55
9	A'	1520	1441	1.50
10	A'	1513	1435	0.00
11	A'	1486	1409	8.69
12	A'	1437	1362	2.67
13	A'	1420	1346	1.25
14	A'	1327	1258	13.13
15	A'	1268	1202	38.03
16	A'	1139	1080	0.48
17	A'	1095	1038	1.21
18	A'	1083	1027	94.21
19	A'	1027	974	1.20
20	A'	926	878	11.29
21	A'	444	420	13.86
22	A'	401	380	0.10
23	A'	186	176	2.79
24	A"	3169	3004	58.26
25	A"	3152	2987	27.83
26	A"	3118	2955	4.47
27	A"	3088	2927	37.11
28	A"	1522	1442	7.22
29	A"	1341	1271	0.45
30	A"	1336	1266	0.80
31	A"	1272	1206	0.37
32	A"	1214	1151	1.66
33	A"	972	921	0.11
34	A"	839	795	1.08
35	A"	769	729	0.92
36	A"	251	238	1.47
37	A"	210	199	110.26
38	A"	112	106	0.45
39	A"	91	86	16.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.340	-0.357	0.000
C2	0.000	0.343	0.000
C3	-1.167	-0.636	0.000
C4	-2.518	0.071	0.000
O5	2.363	0.639	0.000
H6	1.420	-0.996	0.887
H7	1.420	-0.996	-0.887
H8	-0.057	0.987	0.881
H9	-0.057	0.987	-0.881
H10	-1.096	-1.285	0.878
H11	-1.096	-1.285	-0.878
H12	-3.341	-0.644	0.000
H13	-2.622	0.705	0.882
H14	-2.622	0.705	-0.882
H15	3.210	0.181	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5122	2.5231	3.8818	1.4279	1.0961	1.0961	2.1295	2.1295	2.7506	2.7506	4.6907	4.1956	4.1956	1.9453
C2	1.5122		1.5234	2.5325	2.3818	2.1440	2.1440	1.0926	1.0926	2.1494	2.1494	3.4842	2.7896	2.7896	3.2140
C3	2.5231	1.5234		1.5242	3.7538	2.7591	2.7591	2.1546	2.1546	1.0937	1.0937	2.1743	2.1657	2.1657	4.4527
C4	3.8818	2.5325	1.5242		4.9141	4.1754	4.1754	2.7698	2.7698	2.1515	2.1515	1.0904	1.0911	1.0911	5.7288
O5	1.4279	2.3818	3.7538	4.9141		2.0854	2.0854	2.5989	2.5989	4.0542	4.0542	5.8474	5.0628	5.0628	0.9627
H6	1.0961	2.1440	2.7591	4.1754	2.0854		1.7745	2.4725	3.0396	2.5328	3.0870	4.8566	4.3851	4.7285	2.3181
H7	1.0961	2.1440	2.7591	4.1754	2.0854	1.7745		3.0396	2.4725	3.0870	2.5328	4.8566	4.7285	4.3851	2.3181
H8	2.1295	1.0926	2.1546	2.7698	2.5989	2.4725	3.0396		1.7617	2.4978	3.0547	3.7715	2.5802	3.1249	3.4782
H9	2.1295	1.0926	2.1546	2.7698	2.5989	3.0396	2.4725	1.7617		3.0547	2.4978	3.7715	3.1249	2.5802	3.4782
H10	2.7506	2.1494	1.0937	2.1515	4.0542	2.5328	3.0870	2.4978	3.0547		1.7554	2.4948	2.5070	3.0629	4.6321
H11	2.7506	2.1494	1.0937	2.1515	4.0542	3.0870	2.5328	3.0547	2.4978	1.7554		2.4948	3.0629	2.5070	4.6321
H12	4.6907	3.4842	2.1743	1.0904	5.8474	4.8566	4.8566	3.7715	3.7715	2.4948	2.4948		1.7648	1.7648	6.6031
H13	4.1956	2.7896	2.1657	1.0911	5.0628	4.3851	4.7285	2.5802	3.1249	2.5070	3.0629	1.7648		1.7639	5.9211
H14	4.1956	2.7896	2.1657	1.0911	5.0628	4.7285	4.3851	3.1249	2.5802	3.0629	2.5070	1.7648	1.7639		5.9211
H15	1.9453	3.2140	4.4527	5.7288	0.9627	2.3181	2.3181	3.4782	3.4782	4.6321	4.6321	6.6031	5.9211	5.9211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.437	C1	C2	H8	108.602
C1	C2	H9	108.602	C1	O5	H15	107.321
C2	C1	O5	108.179	C2	C1	H6	109.538
C2	C1	H7	109.538	C2	C3	C4	112.397
C2	C3	H10	109.332	C2	C3	H11	109.332
C3	C2	H8	109.805	C3	C2	H9	109.805
C3	C4	H12	111.444	C3	C4	H13	110.712
C3	C4	H14	110.712	C4	C3	H10	109.438
C4	C3	H11	109.438	O5	C1	H6	110.744
O5	C1	H7	110.744	H6	C1	H7	108.087
H8	C2	H9	107.450	H10	C3	H11	106.743
H12	C4	H13	107.988	H12	C4	H14	107.988
H13	C4	H14	107.861

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

using model chemistry: MP2/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/TZVP

States and conformations

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