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	hartrees
Energy at 0K	-232.994227
Energy at 298.15K	-233.005442
HF Energy	-232.165714
Nuclear repulsion energy	184.247047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3886	3718	24.65
2	A'	3150	3013	34.86
3	A'	3068	2936	37.07
4	A'	3062	2929	17.94
5	A'	3053	2920	36.47
6	A'	3008	2878	53.42
7	A'	1535	1469	3.15
8	A'	1512	1446	4.43
9	A'	1502	1437	2.86
10	A'	1494	1429	1.26
11	A'	1490	1426	3.57
12	A'	1430	1368	1.24
13	A'	1410	1349	4.92
14	A'	1329	1271	34.67
15	A'	1264	1209	35.98
16	A'	1143	1093	16.30
17	A'	1115	1067	53.99
18	A'	1096	1049	9.18
19	A'	1037	992	0.33
20	A'	922	882	8.35
21	A'	444	425	11.76
22	A'	399	382	0.09
23	A'	185	177	2.33
24	A"	3146	3010	55.33
25	A"	3123	2987	41.17
26	A"	3091	2957	6.18
27	A"	3045	2913	54.61
28	A"	1500	1435	5.68
29	A"	1329	1271	0.24
30	A"	1324	1266	0.35
31	A"	1258	1204	0.53
32	A"	1201	1149	2.69
33	A"	956	915	0.23
34	A"	820	784	1.38
35	A"	750	718	1.02
36	A"	288	275	109.27
37	A"	258	247	1.56
38	A"	119	114	1.16
39	A"	111	106	4.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.364	-0.340	0.000
C2	0.000	0.341	0.000
C3	-1.167	-0.655	0.000
C4	-2.535	0.039	0.000
O5	2.358	0.676	0.000
H6	1.454	-0.993	0.895
H7	1.454	-0.993	-0.895
H8	-0.062	0.999	0.888
H9	-0.062	0.999	-0.888
H10	-1.088	-1.315	0.887
H11	-1.088	-1.315	-0.887
H12	-3.360	-0.695	0.000
H13	-2.651	0.681	0.892
H14	-2.651	0.681	-0.892
H15	3.214	0.235	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5247	2.5504	3.9176	1.4203	1.1114	1.1114	2.1484	2.1484	2.7838	2.7838	4.7375	4.2382	4.2382	1.9372
C2	1.5247		1.5337	2.5528	2.3812	2.1664	2.1664	1.1070	1.1070	2.1705	2.1705	3.5160	2.8179	2.8179	3.2162
C3	2.5504	1.5337		1.5342	3.7669	2.7895	2.7895	2.1781	2.1781	1.1082	1.1082	2.1936	2.1875	2.1875	4.4704
C4	3.9176	2.5528	1.5342		4.9337	4.2161	4.2161	2.7974	2.7974	2.1711	2.1711	1.1044	1.1056	1.1056	5.7526
O5	1.4203	2.3812	3.7669	4.9337		2.0978	2.0978	2.5976	2.5976	4.0765	4.0765	5.8794	5.0876	5.0876	0.9637
H6	1.1114	2.1664	2.7895	4.2161	2.0978		1.7897	2.5031	3.0731	2.5619	3.1204	4.9051	4.4331	4.7798	2.3253
H7	1.1114	2.1664	2.7895	4.2161	2.0978	1.7897		3.0731	2.5031	3.1204	2.5619	4.9051	4.7798	4.4331	2.3253
H8	2.1484	1.1070	2.1781	2.7974	2.5976	2.5031	3.0731		1.7758	2.5312	3.0913	3.8125	2.6086	3.1582	3.4797
H9	2.1484	1.1070	2.1781	2.7974	2.5976	3.0731	2.5031	1.7758		3.0913	2.5312	3.8125	3.1582	2.6086	3.4797
H10	2.7838	2.1705	1.1082	2.1711	4.0765	2.5619	3.1204	2.5312	3.0913		1.7733	2.5165	2.5354	3.0974	4.6578
H11	2.7838	2.1705	1.1082	2.1711	4.0765	3.1204	2.5619	3.0913	2.5312	1.7733		2.5165	3.0974	2.5354	4.6578
H12	4.7375	3.5160	2.1936	1.1044	5.8794	4.9051	4.9051	3.8125	3.8125	2.5165	2.5165		1.7870	1.7870	6.6397
H13	4.2382	2.8179	2.1875	1.1056	5.0876	4.4331	4.7798	2.6086	3.1582	2.5354	3.0974	1.7870		1.7850	5.9499
H14	4.2382	2.8179	2.1875	1.1056	5.0876	4.7798	4.4331	3.1582	2.6086	3.0974	2.5354	1.7870	1.7850		5.9499
H15	1.9372	3.2162	4.4704	5.7526	0.9637	2.3253	2.3253	3.4797	3.4797	4.6578	4.6578	6.6397	5.9499	5.9499

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.001	C1	C2	H8	108.394
C1	C2	H9	108.394	C1	O5	H15	107.137
C2	C1	O5	107.856	C2	C1	H6	109.533
C2	C1	H7	109.533	C2	C3	C4	112.628
C2	C3	H10	109.425	C2	C3	H11	109.425
C3	C2	H8	110.087	C3	C2	H9	110.087
C3	C4	H12	111.438	C3	C4	H13	110.881
C3	C4	H14	110.881	C4	C3	H10	109.442
C4	C3	H11	109.442	O5	C1	H6	111.327
O5	C1	H7	111.327	H6	C1	H7	107.253
H8	C2	H9	106.655	H10	C3	H11	106.279
H12	C4	H13	107.916	H12	C4	H14	107.916
H13	C4	H14	107.657

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

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

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