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	hartrees
Energy at 0K	-233.101961
Energy at 298.15K	-233.113045
HF Energy	-232.232089
Nuclear repulsion energy	185.125204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3710	21.95
2	A'	3134	2992	41.65
3	A'	3070	2930	42.68
4	A'	3058	2919	19.75
5	A'	3052	2913	36.44
6	A'	3025	2887	44.72
7	A'	1563	1491	3.68
8	A'	1537	1467	4.35
9	A'	1526	1456	1.46
10	A'	1519	1450	0.07
11	A'	1501	1433	7.76
12	A'	1450	1384	1.69
13	A'	1435	1369	1.54
14	A'	1342	1281	16.30
15	A'	1277	1219	43.67
16	A'	1142	1090	0.45
17	A'	1097	1047	89.57
18	A'	1091	1041	0.07
19	A'	1025	978	0.50
20	A'	925	883	9.46
21	A'	444	424	13.27
22	A'	401	382	0.08
23	A'	187	179	2.71
24	A"	3133	2990	86.76
25	A"	3119	2976	20.92
26	A"	3083	2942	5.82
27	A"	3059	2919	38.05
28	A"	1524	1454	6.00
29	A"	1345	1284	0.37
30	A"	1340	1279	0.62
31	A"	1278	1220	0.59
32	A"	1220	1164	1.95
33	A"	974	929	0.20
34	A"	837	799	1.19
35	A"	764	729	0.50
36	A"	245	234	3.08
37	A"	218	208	110.49
38	A"	111	106	0.64
39	A"	89	85	13.71

Atom	x (Å)	y (Å)	z (Å)
C1	1.346	-0.354	0.000
C2	0.000	0.344	0.000
C3	-1.169	-0.638	0.000
C4	-2.525	0.066	0.000
O5	2.368	0.641	0.000
H6	1.429	-0.993	0.888
H7	1.429	-0.993	-0.888
H8	-0.057	0.990	0.881
H9	-0.057	0.990	-0.881
H10	-1.097	-1.288	0.879
H11	-1.097	-1.288	-0.879
H12	-3.347	-0.654	0.000
H13	-2.633	0.701	0.883
H14	-2.633	0.701	-0.883
H15	3.214	0.188	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5165	2.5317	3.8943	1.4259	1.0973	1.0973	2.1337	2.1337	2.7595	2.7595	4.7027	4.2102	4.2102	1.9452
C2	1.5165		1.5271	2.5407	2.3861	2.1496	2.1496	1.0940	1.0940	2.1539	2.1539	3.4926	2.8000	2.8000	3.2182
C3	2.5317	1.5271		1.5276	3.7612	2.7692	2.7692	2.1594	2.1594	1.0953	1.0953	2.1775	2.1709	2.1709	4.4610
C4	3.8943	2.5407	1.5276		4.9267	4.1893	4.1893	2.7788	2.7788	2.1549	2.1549	1.0922	1.0930	1.0930	5.7411
O5	1.4259	2.3861	3.7612	4.9267		2.0835	2.0835	2.6036	2.6036	4.0618	4.0618	5.8594	5.0783	5.0783	0.9604
H6	1.0973	2.1496	2.7692	4.1893	2.0835		1.7752	2.4790	3.0453	2.5437	3.0967	4.8699	4.4014	4.7443	2.3176
H7	1.0973	2.1496	2.7692	4.1893	2.0835	1.7752		3.0453	2.4790	3.0967	2.5437	4.8699	4.7443	4.4014	2.3176
H8	2.1337	1.0940	2.1594	2.7788	2.6036	2.4790	3.0453		1.7625	2.5039	3.0605	3.7815	2.5918	3.1355	3.4820
H9	2.1337	1.0940	2.1594	2.7788	2.6036	3.0453	2.4790	1.7625		3.0605	2.5039	3.7815	3.1355	2.5918	3.4820
H10	2.7595	2.1539	1.0953	2.1549	4.0618	2.5437	3.0967	2.5039	3.0605		1.7571	2.4969	2.5122	3.0685	4.6412
H11	2.7595	2.1539	1.0953	2.1549	4.0618	3.0967	2.5437	3.0605	2.5039	1.7571		2.4969	3.0685	2.5122	4.6412
H12	4.7027	3.4926	2.1775	1.0922	5.8594	4.8699	4.8699	3.7815	3.7815	2.4969	2.4969		1.7676	1.7676	6.6151
H13	4.2102	2.8000	2.1709	1.0930	5.0783	4.4014	4.7443	2.5918	3.1355	2.5122	3.0685	1.7676		1.7667	5.9359
H14	4.2102	2.8000	2.1709	1.0930	5.0783	4.7443	4.4014	3.1355	2.5918	3.0685	2.5122	1.7676	1.7667		5.9359
H15	1.9452	3.2182	4.4610	5.7411	0.9604	2.3176	2.3176	3.4820	3.4820	4.6412	4.6412	6.6151	5.9359	5.9359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.570	C1	C2	H8	108.559
C1	C2	H9	108.559	C1	O5	H15	107.604
C2	C1	O5	108.337	C2	C1	H6	109.613
C2	C1	H7	109.613	C2	C3	C4	112.557
C2	C3	H10	109.340	C2	C3	H11	109.340
C3	C2	H8	109.839	C3	C2	H9	109.839
C3	C4	H12	111.352	C3	C4	H13	110.779
C3	C4	H14	110.779	C4	C3	H10	109.382
C4	C3	H11	109.382	O5	C1	H6	110.649
O5	C1	H7	110.649	H6	C1	H7	107.970
H8	C2	H9	107.324	H10	C3	H11	106.666
H12	C4	H13	107.975	H12	C4	H14	107.975
H13	C4	H14	107.843

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

using model chemistry: CCSD/TZVP

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/TZVP

States and conformations

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