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	hartrees
Energy at 0K	-233.187918
Energy at 298.15K	-233.199074
HF Energy	-232.237988
Nuclear repulsion energy	185.725636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3866	3671	35.17
2	A'	3162	3003	27.96
3	A'	3079	2924	44.51
4	A'	3071	2916	22.18
5	A'	3064	2909	12.89
6	A'	3031	2877	46.04
7	A'	1543	1465	2.36
8	A'	1523	1446	5.46
9	A'	1509	1433	1.27
10	A'	1500	1424	0.07
11	A'	1467	1393	5.26
12	A'	1416	1344	2.88
13	A'	1393	1322	2.74
14	A'	1311	1245	21.65
15	A'	1254	1191	29.44
16	A'	1131	1074	3.46
17	A'	1093	1038	9.14
18	A'	1083	1028	83.63
19	A'	1029	977	0.36
20	A'	920	873	11.42
21	A'	441	418	12.32
22	A'	396	376	0.10
23	A'	182	173	2.32
24	A"	3158	2999	44.23
25	A"	3137	2978	31.21
26	A"	3105	2949	2.68
27	A"	3075	2919	33.37
28	A"	1516	1440	7.25
29	A"	1333	1266	0.02
30	A"	1327	1260	0.79
31	A"	1258	1194	0.26
32	A"	1196	1136	1.66
33	A"	959	911	0.04
34	A"	819	777	0.81
35	A"	751	713	1.74
36	A"	266	253	96.92
37	A"	252	239	10.02
38	A"	116	110	1.61
39	A"	106	101	5.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.341	-0.357	0.000
C2	0.000	0.341	0.000
C3	-1.165	-0.639	0.000
C4	-2.513	0.070	0.000
O5	2.355	0.642	0.000
H6	1.422	-0.997	0.884
H7	1.422	-0.997	-0.884
H8	-0.056	0.989	0.877
H9	-0.056	0.989	-0.877
H10	-1.093	-1.289	0.875
H11	-1.093	-1.289	-0.875
H12	-3.339	-0.639	0.000
H13	-2.615	0.705	0.880
H14	-2.615	0.705	-0.880
H15	3.206	0.196	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5117	2.5213	3.8771	1.4234	1.0947	1.0947	2.1287	2.1287	2.7488	2.7488	4.6884	4.1893	4.1893	1.9452
C2	1.5117		1.5222	2.5273	2.3739	2.1436	2.1436	1.0915	1.0915	2.1486	2.1486	3.4799	2.7829	2.7829	3.2089
C3	2.5213	1.5222		1.5231	3.7453	2.7570	2.7570	2.1556	2.1556	1.0922	1.0922	2.1744	2.1640	2.1640	4.4495
C4	3.8771	2.5273	1.5231		4.9009	4.1716	4.1716	2.7653	2.7653	2.1514	2.1514	1.0887	1.0896	1.0896	5.7198
O5	1.4234	2.3739	3.7453	4.9009		2.0830	2.0830	2.5888	2.5888	4.0471	4.0471	5.8361	5.0474	5.0474	0.9607
H6	1.0947	2.1436	2.7570	4.1716	2.0830		1.7684	2.4756	3.0381	2.5316	3.0827	4.8557	4.3812	4.7229	2.3211
H7	1.0947	2.1436	2.7570	4.1716	2.0830	1.7684		3.0381	2.4756	3.0827	2.5316	4.8557	4.7229	4.3812	2.3211
H8	2.1287	1.0915	2.1556	2.7653	2.5888	2.4756	3.0381		1.7540	2.5022	3.0545	3.7675	2.5745	3.1167	3.4695
H9	2.1287	1.0915	2.1556	2.7653	2.5888	3.0381	2.4756	1.7540		3.0545	2.5022	3.7675	3.1167	2.5745	3.4695
H10	2.7488	2.1486	1.0922	2.1514	4.0471	2.5316	3.0827	2.5022	3.0545		1.7497	2.4968	2.5085	3.0612	4.6311
H11	2.7488	2.1486	1.0922	2.1514	4.0471	3.0827	2.5316	3.0545	2.5022	1.7497		2.4968	3.0612	2.5085	4.6311
H12	4.6884	3.4799	2.1744	1.0887	5.8361	4.8557	4.8557	3.7675	3.7675	2.4968	2.4968		1.7616	1.7616	6.5978
H13	4.1893	2.7829	2.1640	1.0896	5.0474	4.3812	4.7229	2.5745	3.1167	2.5085	3.0612	1.7616		1.7593	5.9087
H14	4.1893	2.7829	2.1640	1.0896	5.0474	4.7229	4.3812	3.1167	2.5745	3.0612	2.5085	1.7616	1.7593		5.9087
H15	1.9452	3.2089	4.4495	5.7198	0.9607	2.3211	2.3211	3.4695	3.4695	4.6311	4.6311	6.5978	5.9087	5.9087

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.412	C1	C2	H8	108.640
C1	C2	H9	108.640	C1	O5	H15	107.772
C2	C1	O5	107.917	C2	C1	H6	109.627
C2	C1	H7	109.627	C2	C3	C4	112.179
C2	C3	H10	109.434	C2	C3	H11	109.434
C3	C2	H8	110.024	C3	C2	H9	110.024
C3	C4	H12	111.642	C3	C4	H13	110.751
C3	C4	H14	110.751	C4	C3	H10	109.592
C4	C3	H11	109.592	O5	C1	H6	110.957
O5	C1	H7	110.957	H6	C1	H7	107.750
H8	C2	H9	106.934	H10	C3	H11	106.445
H12	C4	H13	107.941	H12	C4	H14	107.941
H13	C4	H14	107.663

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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ

States and conformations

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