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	hartrees
Energy at 0K	-232.553283
Energy at 298.15K	-232.564295
HF Energy	-232.082951
Nuclear repulsion energy	181.134841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3652	3517	5.90
2	A'	3120	3005	52.29
3	A'	3046	2934	41.30
4	A'	3020	2909	38.39
5	A'	3016	2904	57.64
6	A'	3009	2898	39.66
7	A'	1554	1497	2.56
8	A'	1546	1489	7.87
9	A'	1534	1477	1.38
10	A'	1532	1475	0.17
11	A'	1467	1413	6.70
12	A'	1456	1403	7.34
13	A'	1426	1373	1.01
14	A'	1347	1297	4.40
15	A'	1246	1200	47.01
16	A'	1124	1083	0.80
17	A'	1078	1038	7.37
18	A'	1022	984	38.06
19	A'	958	922	25.61
20	A'	904	871	29.97
21	A'	422	406	17.69
22	A'	391	376	0.25
23	A'	181	175	4.50
24	A"	3122	3007	130.18
25	A"	3112	2997	8.19
26	A"	3069	2955	15.64
27	A"	3066	2953	37.05
28	A"	1541	1484	8.86
29	A"	1340	1291	0.38
30	A"	1333	1284	1.83
31	A"	1276	1229	0.01
32	A"	1192	1148	2.10
33	A"	982	945	0.06
34	A"	850	818	0.56
35	A"	775	746	3.80
36	A"	253	244	170.23
37	A"	231	223	5.48
38	A"	106	102	0.37
39	A"	100	97	13.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.366	-0.380	0.000
C2	0.000	0.340	0.000
C3	-1.195	-0.666	0.000
C4	-2.576	0.064	0.000
O5	2.411	0.687	0.000
H6	1.473	-1.015	0.902
H7	1.473	-1.015	-0.902
H8	-0.056	0.990	0.894
H9	-0.056	0.990	-0.894
H10	-1.124	-1.320	0.893
H11	-1.124	-1.320	-0.893
H12	-3.410	-0.661	0.000
H13	-2.675	0.706	0.895
H14	-2.675	0.706	-0.895
H15	3.314	0.293	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5441	2.5771	3.9668	1.4931	1.1084	1.1084	2.1675	2.1675	2.8071	2.8071	4.7843	4.2790	4.2790	2.0607
C2	1.5441		1.5618	2.5905	2.4358	2.1950	2.1950	1.1067	1.1067	2.1942	2.1942	3.5537	2.8443	2.8443	3.3142
C3	2.5771	1.5618		1.5616	3.8513	2.8377	2.8377	2.1995	2.1995	1.1090	1.1090	2.2148	2.2071	2.2071	4.6098
C4	3.9668	2.5905	1.5616		5.0255	4.2857	4.2857	2.8295	2.8295	2.1955	2.1955	1.1052	1.1057	1.1057	5.8941
O5	1.4931	2.4358	3.8513	5.0255		2.1424	2.1424	2.6413	2.6413	4.1615	4.1615	5.9749	5.1641	5.1641	0.9850
H6	1.1084	2.1950	2.8377	4.2857	2.1424		1.8044	2.5213	3.0955	2.6143	3.1710	4.9778	4.4903	4.8366	2.4321
H7	1.1084	2.1950	2.8377	4.2857	2.1424	1.8044		3.0955	2.5213	3.1710	2.6143	4.9778	4.8366	4.4903	2.4321
H8	2.1675	1.1067	2.1995	2.8295	2.6413	2.5213	3.0955		1.7873	2.5450	3.1092	3.8437	2.6344	3.1842	3.5554
H9	2.1675	1.1067	2.1995	2.8295	2.6413	3.0955	2.5213	1.7873		3.1092	2.5450	3.8437	3.1842	2.6344	3.5554
H10	2.8071	2.1942	1.1090	2.1955	4.1615	2.6143	3.1710	2.5450	3.1092		1.7850	2.5411	2.5514	3.1152	4.8054
H11	2.8071	2.1942	1.1090	2.1955	4.1615	3.1710	2.6143	3.1092	2.5450	1.7850		2.5411	3.1152	2.5514	4.8054
H12	4.7843	3.5537	2.2148	1.1052	5.9749	4.9778	4.9778	3.8437	3.8437	2.5411	2.5411		1.7914	1.7914	6.7912
H13	4.2790	2.8443	2.2071	1.1057	5.1641	4.4903	4.8366	2.6344	3.1842	2.5514	3.1152	1.7914		1.7898	6.0694
H14	4.2790	2.8443	2.2071	1.1057	5.1641	4.8366	4.4903	3.1842	2.6344	3.1152	2.5514	1.7914	1.7898		6.0694
H15	2.0607	3.3142	4.6098	5.8941	0.9850	2.4321	2.4321	3.5554	3.5554	4.8054	4.8054	6.7912	6.0694	6.0694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.145	C1	C2	H8	108.580
C1	C2	H9	108.580	C1	O5	H15	110.856
C2	C1	O5	106.630	C2	C1	H6	110.612
C2	C1	H7	110.612	C2	C3	C4	112.075
C2	C3	H10	109.309	C2	C3	H11	109.309
C3	C2	H8	109.854	C3	C2	H9	109.854
C3	C4	H12	111.150	C3	C4	H13	110.516
C3	C4	H14	110.516	C4	C3	H10	109.423
C4	C3	H11	109.423	O5	C1	H6	109.999
O5	C1	H7	109.999	H6	C1	H7	108.972
H8	C2	H9	107.711	H10	C3	H11	107.178
H12	C4	H13	108.243	H12	C4	H14	108.243
H13	C4	H14	108.071

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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