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	hartrees
Energy at 0K	-232.594886
Energy at 298.15K	-232.606031
HF Energy	-232.045519
Nuclear repulsion energy	182.193263

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3493	1.65
2	A'	3077	2965	43.92
3	A'	3014	2905	34.26
4	A'	3002	2893	22.93
5	A'	2985	2876	40.57
6	A'	2969	2861	31.78
7	A'	1578	1521	1.60
8	A'	1562	1505	6.48
9	A'	1550	1493	0.43
10	A'	1546	1490	0.88
11	A'	1476	1423	3.85
12	A'	1468	1415	5.09
13	A'	1425	1373	1.10
14	A'	1354	1304	9.75
15	A'	1263	1217	49.91
16	A'	1134	1093	0.96
17	A'	1081	1042	5.33
18	A'	1033	995	45.16
19	A'	982	946	14.42
20	A'	914	880	21.35
21	A'	433	417	16.54
22	A'	401	387	0.24
23	A'	188	181	4.06
24	A"	3076	2964	85.58
25	A"	3061	2949	26.19
26	A"	3014	2904	12.77
27	A"	3001	2892	42.66
28	A"	1551	1494	6.16
29	A"	1351	1302	0.14
30	A"	1342	1293	1.76
31	A"	1283	1236	0.01
32	A"	1202	1158	1.95
33	A"	984	948	0.03
34	A"	842	812	1.43
35	A"	759	732	1.43
36	A"	282	271	166.48
37	A"	243	234	1.84
38	A"	110	106	9.24
39	A"	110	106	1.53

Atom	x (Å)	y (Å)	z (Å)
C1	1.366	-0.364	0.000
C2	0.000	0.335	0.000
C3	-1.185	-0.665	0.000
C4	-2.562	0.045	0.000
O5	2.390	0.697	0.000
H6	1.472	-1.006	0.896
H7	1.472	-1.006	-0.896
H8	-0.057	0.990	0.888
H9	-0.057	0.990	-0.888
H10	-1.110	-1.323	0.887
H11	-1.110	-1.323	-0.887
H12	-3.388	-0.686	0.000
H13	-2.671	0.685	0.893
H14	-2.671	0.685	-0.893
H15	3.288	0.308	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5347	2.5692	3.9500	1.4742	1.1072	1.1072	2.1557	2.1557	2.7997	2.7997	4.7655	4.2660	4.2660	2.0356
C2	1.5347		1.5504	2.5786	2.4170	2.1832	2.1832	1.1046	1.1046	2.1832	2.1832	3.5385	2.8379	2.8379	3.2882
C3	2.5692	1.5504		1.5497	3.8256	2.8249	2.8249	2.1904	2.1904	1.1070	1.1070	2.2032	2.1974	2.1974	4.5777
C4	3.9500	2.5786	1.5497		4.9947	4.2643	4.2643	2.8204	2.8204	2.1838	2.1838	1.1030	1.1039	1.1039	5.8563
O5	1.4742	2.4170	3.8256	4.9947		2.1319	2.1319	2.6193	2.6193	4.1370	4.1370	5.9411	5.1387	5.1387	0.9793
H6	1.1072	2.1832	2.8249	4.2643	2.1319		1.7922	2.5140	3.0824	2.6014	3.1538	4.9526	4.4749	4.8192	2.4136
H7	1.1072	2.1832	2.8249	4.2643	2.1319	1.7922		3.0824	2.5140	3.1538	2.6014	4.9526	4.8192	4.4749	2.4136
H8	2.1557	1.1046	2.1904	2.8204	2.6193	2.5140	3.0824		1.7752	2.5409	3.0992	3.8328	2.6313	3.1769	3.5276
H9	2.1557	1.1046	2.1904	2.8204	2.6193	3.0824	2.5140	1.7752		3.0992	2.5409	3.8328	3.1769	2.6313	3.5276
H10	2.7997	2.1832	1.1070	2.1838	4.1370	2.6014	3.1538	2.5409	3.0992		1.7741	2.5267	2.5439	3.1046	4.7736
H11	2.7997	2.1832	1.1070	2.1838	4.1370	3.1538	2.6014	3.0992	2.5409	1.7741		2.5267	3.1046	2.5439	4.7736
H12	4.7655	3.5385	2.2032	1.1030	5.9411	4.9526	4.9526	3.8328	3.8328	2.5267	2.5267		1.7866	1.7866	6.7498
H13	4.2660	2.8379	2.1974	1.1039	5.1387	4.4749	4.8192	2.6313	3.1769	2.5439	3.1046	1.7866		1.7853	6.0373
H14	4.2660	2.8379	2.1974	1.1039	5.1387	4.8192	4.4749	3.1769	2.6313	3.1046	2.5439	1.7866	1.7853		6.0373
H15	2.0356	3.2882	4.5777	5.8563	0.9793	2.4136	2.4136	3.5276	3.5276	4.7736	4.7736	6.7498	6.0373	6.0373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.770	C1	C2	H8	108.427
C1	C2	H9	108.427	C1	O5	H15	110.502
C2	C1	O5	106.872	C2	C1	H6	110.413
C2	C1	H7	110.413	C2	C3	C4	112.565
C2	C3	H10	109.343	C2	C3	H11	109.343
C3	C2	H8	110.043	C3	C2	H9	110.043
C3	C4	H12	111.196	C3	C4	H13	110.691
C3	C4	H14	110.691	C4	C3	H10	109.447
C4	C3	H11	109.447	O5	C1	H6	110.545
O5	C1	H7	110.545	H6	C1	H7	108.068
H8	C2	H9	106.940	H10	C3	H11	106.513
H12	C4	H13	108.108	H12	C4	H14	108.108
H13	C4	H14	107.928

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

using model chemistry: QCISD/6-31G

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: QCISD/6-31G

States and conformations

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