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	hartrees
Energy at 0K	-232.776541
Energy at 298.15K	-232.787896
HF Energy	-232.144653
Nuclear repulsion energy	185.700574

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3951	3649	30.63
2	A'	3237	2990	38.82
3	A'	3167	2925	37.69
4	A'	3158	2917	18.11
5	A'	3147	2907	35.45
6	A'	3115	2878	45.96
7	A'	1632	1507	2.98
8	A'	1608	1486	5.19
9	A'	1596	1474	1.18
10	A'	1590	1469	0.49
11	A'	1561	1442	9.22
12	A'	1517	1401	2.18
13	A'	1488	1375	3.37
14	A'	1394	1287	28.69
15	A'	1317	1216	58.15
16	A'	1186	1095	5.79
17	A'	1156	1068	74.52
18	A'	1130	1044	4.60
19	A'	1068	986	0.93
20	A'	960	887	12.67
21	A'	461	426	14.07
22	A'	415	384	0.09
23	A'	196	181	2.96
24	A"	3236	2989	67.36
25	A"	3216	2970	35.47
26	A"	3180	2937	7.95
27	A"	3149	2909	50.95
28	A"	1596	1475	6.69
29	A"	1401	1294	0.06
30	A"	1393	1287	0.95
31	A"	1326	1225	0.40
32	A"	1265	1168	3.05
33	A"	1009	932	0.15
34	A"	859	793	1.71
35	A"	779	720	1.43
36	A"	299	277	138.69
37	A"	262	242	1.22
38	A"	124	115	2.09
39	A"	115	106	5.54

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-0.343	0.000
C2	0.000	0.339	0.000
C3	-1.161	-0.648	0.000
C4	-2.519	0.045	0.000
O5	2.345	0.665	0.000
H6	1.447	-0.983	0.883
H7	1.447	-0.983	-0.883
H8	-0.058	0.987	0.875
H9	-0.058	0.987	-0.875
H10	-1.086	-1.299	0.874
H11	-1.086	-1.299	-0.874
H12	-3.333	-0.678	0.000
H13	-2.633	0.677	0.880
H14	-2.633	0.677	-0.880
H15	3.208	0.245	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5137	2.5313	3.8894	1.4150	1.0945	1.0945	2.1267	2.1267	2.7605	2.7605	4.6963	4.2064	4.2064	1.9472
C2	1.5137		1.5242	2.5357	2.3673	2.1495	2.1495	1.0909	1.0909	2.1509	2.1509	3.4847	2.7970	2.7970	3.2090
C3	2.5313	1.5242		1.5237	3.7439	2.7739	2.7739	2.1584	2.1584	1.0922	1.0922	2.1717	2.1673	2.1673	4.4595
C4	3.8894	2.5357	1.5237		4.9027	4.1905	4.1905	2.7765	2.7765	2.1496	2.1496	1.0891	1.0897	1.0897	5.7297
O5	1.4150	2.3673	3.7439	4.9027		2.0739	2.0739	2.5775	2.5775	4.0487	4.0487	5.8344	5.0553	5.0553	0.9594
H6	1.0945	2.1495	2.7739	4.1905	2.0739		1.7650	2.4798	3.0395	2.5528	3.0986	4.8701	4.4052	4.7447	2.3213
H7	1.0945	2.1495	2.7739	4.1905	2.0739	1.7650		3.0395	2.4798	3.0986	2.5528	4.8701	4.7447	4.4052	2.3213
H8	2.1267	1.0909	2.1584	2.7765	2.5775	2.4798	3.0395		1.7502	2.5072	3.0570	3.7770	2.5940	3.1319	3.4614
H9	2.1267	1.0909	2.1584	2.7765	2.5775	3.0395	2.4798	1.7502		3.0570	2.5072	3.7770	3.1319	2.5940	3.4614
H10	2.7605	2.1509	1.0922	2.1496	4.0487	2.5528	3.0986	2.5072	3.0570		1.7476	2.4892	2.5099	3.0619	4.6461
H11	2.7605	2.1509	1.0922	2.1496	4.0487	3.0986	2.5528	3.0570	2.5072	1.7476		2.4892	3.0619	2.5099	4.6461
H12	4.6963	3.4847	2.1717	1.0891	5.8344	4.8701	4.8701	3.7770	3.7770	2.4892	2.4892		1.7611	1.7611	6.6054
H13	4.2064	2.7970	2.1673	1.0897	5.0553	4.4052	4.7447	2.5940	3.1319	2.5099	3.0619	1.7611		1.7598	5.9227
H14	4.2064	2.7970	2.1673	1.0897	5.0553	4.7447	4.4052	3.1319	2.5940	3.0619	2.5099	1.7611	1.7598		5.9227
H15	1.9472	3.2090	4.4595	5.7297	0.9594	2.3213	2.3213	3.4614	3.4614	4.6461	4.6461	6.6054	5.9227	5.9227

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.872	C1	C2	H8	108.382
C1	C2	H9	108.382	C1	O5	H15	108.665
C2	C1	O5	107.816	C2	C1	H6	109.962
C2	C1	H7	109.962	C2	C3	C4	112.596
C2	C3	H10	109.481	C2	C3	H11	109.481
C3	C2	H8	110.155	C3	C2	H9	110.155
C3	C4	H12	111.349	C3	C4	H13	110.964
C3	C4	H14	110.964	C4	C3	H10	109.409
C4	C3	H11	109.409	O5	C1	H6	110.819
O5	C1	H7	110.819	H6	C1	H7	107.473
H8	C2	H9	106.680	H10	C3	H11	106.265
H12	C4	H13	107.856	H12	C4	H14	107.856
H13	C4	H14	107.694

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

using model chemistry: CID/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: CID/6-31G*

States and conformations

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