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	hartrees
Energy at 0K	-233.120173
Energy at 298.15K	-233.131362
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3914	3700	24.81
2	A'	3163	2991	29.33
3	A'	3089	2921	35.69
4	A'	3083	2915	15.23
5	A'	3073	2906	20.20
6	A'	3032	2866	42.13
7	A'	1565	1480	2.48
8	A'	1543	1459	3.75
9	A'	1531	1447	0.90
10	A'	1524	1441	0.25
11	A'	1499	1417	6.41
12	A'	1446	1368	1.76
13	A'	1423	1346	4.21
14	A'	1339	1266	27.80
15	A'	1272	1203	38.10
16	A'	1144	1082	8.29
17	A'	1111	1050	63.63
18	A'	1092	1032	7.97
19	A'	1032	975	0.34
20	A'	925	874	10.75
21	A'	443	419	11.86
22	A'	398	376	0.11
23	A'	185	174	2.34
24	A"	3161	2989	47.67
25	A"	3139	2968	29.70
26	A"	3107	2938	4.16
27	A"	3065	2898	41.38
28	A"	1533	1449	5.52
29	A"	1346	1273	0.08
30	A"	1339	1266	0.54
31	A"	1274	1204	0.38
32	A"	1215	1149	2.30
33	A"	966	914	0.06
34	A"	823	778	1.21
35	A"	751	710	1.61
36	A"	277	262	108.39
37	A"	254	240	2.38
38	A"	118	111	1.38
39	A"	110	104	4.85

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-0.341	0.000
C2	0.000	0.342	0.000
C3	-1.155	-0.658	0.000
C4	-2.519	0.033	0.000
O5	2.338	0.682	0.000
H6	1.451	-0.982	0.887
H7	1.451	-0.982	-0.887
H8	-0.063	0.992	0.879
H9	-0.063	0.992	-0.879
H10	-1.075	-1.310	0.877
H11	-1.075	-1.310	-0.877
H12	-3.332	-0.696	0.000
H13	-2.636	0.668	0.883
H14	-2.636	0.668	-0.883
H15	3.191	0.248	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5169	2.5297	3.8912	1.4184	1.0984	1.0984	2.1350	2.1350	2.7592	2.7592	4.7001	4.2096	4.2096	1.9285
C2	1.5169		1.5276	2.5374	2.3622	2.1551	2.1551	1.0950	1.0950	2.1573	2.1573	3.4899	2.7989	2.7989	3.1923
C3	2.5297	1.5276		1.5284	3.7408	2.7722	2.7722	2.1649	2.1649	1.0959	1.0959	2.1772	2.1745	2.1745	4.4396
C4	3.8912	2.5374	1.5284		4.8993	4.1924	4.1924	2.7788	2.7788	2.1577	2.1577	1.0924	1.0933	1.0933	5.7135
O5	1.4184	2.3622	3.7408	4.8993		2.0828	2.0828	2.5752	2.5752	4.0477	4.0477	5.8346	5.0514	5.0514	0.9569
H6	1.0984	2.1551	2.7722	4.1924	2.0828		1.7737	2.4875	3.0505	2.5480	3.0991	4.8733	4.4075	4.7495	2.3077
H7	1.0984	2.1551	2.7722	4.1924	2.0828	1.7737		3.0505	2.4875	3.0991	2.5480	4.8733	4.7495	4.4075	2.3077
H8	2.1350	1.0950	2.1649	2.7788	2.5752	2.4875	3.0505		1.7577	2.5145	3.0670	3.7826	2.5934	3.1350	3.4515
H9	2.1350	1.0950	2.1649	2.7788	2.5752	3.0505	2.4875	1.7577		3.0670	2.5145	3.7826	3.1350	2.5934	3.4515
H10	2.7592	2.1573	1.0959	2.1577	4.0477	2.5480	3.0991	2.5145	3.0670		1.7546	2.4978	2.5191	3.0729	4.6259
H11	2.7592	2.1573	1.0959	2.1577	4.0477	3.0991	2.5480	3.0670	2.5145	1.7546		2.4978	3.0729	2.5191	4.6259
H12	4.7001	3.4899	2.1772	1.0924	5.8346	4.8733	4.8733	3.7826	3.7826	2.4978	2.4978		1.7672	1.7672	6.5909
H13	4.2096	2.7989	2.1745	1.0933	5.0514	4.4075	4.7495	2.5934	3.1350	2.5191	3.0729	1.7672		1.7652	5.9083
H14	4.2096	2.7989	2.1745	1.0933	5.0514	4.7495	4.4075	3.1350	2.5934	3.0729	2.5191	1.7672	1.7652		5.9083
H15	1.9285	3.1923	4.4396	5.7135	0.9569	2.3077	2.3077	3.4515	3.4515	4.6259	4.6259	6.5909	5.9083	5.9083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.381	C1	C2	H8	108.575
C1	C2	H9	108.575	C1	O5	H15	106.959
C2	C1	O5	107.129	C2	C1	H6	109.950
C2	C1	H7	109.950	C2	C3	C4	112.254
C2	C3	H10	109.525	C2	C3	H11	109.525
C3	C2	H8	110.181	C3	C2	H9	110.181
C3	C4	H12	111.256	C3	C4	H13	110.987
C3	C4	H14	110.987	C4	C3	H10	109.503
C4	C3	H11	109.503	O5	C1	H6	111.065
O5	C1	H7	111.065	H6	C1	H7	107.694
H8	C2	H9	106.769	H10	C3	H11	106.355
H12	C4	H13	107.900	H12	C4	H14	107.900
H13	C4	H14	107.657

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

using model chemistry: CCSD/6-31G(2df,p)

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: CCSD/6-31G(2df,p)

States and conformations

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