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	hartrees
Energy at 0K	-233.103512
Energy at 298.15K	-233.114585
HF Energy	-232.232028
Nuclear repulsion energy	185.082238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3881	3708	21.56
2	A'	3132	2992	42.04
3	A'	3067	2930	42.84
4	A'	3055	2919	19.88
5	A'	3049	2913	36.64
6	A'	3022	2887	45.43
7	A'	1561	1492	3.63
8	A'	1537	1468	4.29
9	A'	1525	1457	1.41
10	A'	1519	1451	0.07
11	A'	1500	1433	8.04
12	A'	1449	1384	1.66
13	A'	1433	1369	1.45
14	A'	1341	1281	15.62
15	A'	1276	1219	43.78
16	A'	1141	1090	0.24
17	A'	1093	1044	88.62
18	A'	1090	1041	1.54
19	A'	1023	978	0.61
20	A'	925	883	9.53
21	A'	444	424	13.27
22	A'	400	382	0.08
23	A'	187	179	2.70
24	A"	3130	2990	87.36
25	A"	3116	2977	21.09
26	A"	3080	2942	5.86
27	A"	3055	2919	38.32
28	A"	1523	1455	5.94
29	A"	1344	1284	0.35
30	A"	1339	1279	0.69
31	A"	1277	1220	0.54
32	A"	1219	1164	1.89
33	A"	973	929	0.20
34	A"	837	799	1.18
35	A"	764	729	0.49
36	A"	245	234	2.44
37	A"	214	205	110.09
38	A"	111	106	0.62
39	A"	89	85	14.35

Atom	x (Å)	y (Å)	z (Å)
C1	1.346	-0.354	0.000
C2	0.000	0.344	0.000
C3	-1.170	-0.638	0.000
C4	-2.526	0.066	0.000
O5	2.368	0.642	0.000
H6	1.430	-0.994	0.888
H7	1.430	-0.994	-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	0.700	0.884
H14	-2.633	0.700	-0.884
H15	3.215	0.189	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5167	2.5321	3.8949	1.4268	1.0976	1.0976	2.1340	2.1340	2.7599	2.7599	4.7034	4.2109	4.2109	1.9459
C2	1.5167		1.5274	2.5411	2.3866	2.1501	2.1501	1.0942	1.0942	2.1543	2.1543	3.4932	2.8005	2.8005	3.2188
C3	2.5321	1.5274		1.5278	3.7621	2.7698	2.7698	2.1597	2.1597	1.0955	1.0955	2.1778	2.1713	2.1713	4.4620
C4	3.8949	2.5411	1.5278		4.9276	4.1902	4.1902	2.7793	2.7793	2.1553	2.1553	1.0924	1.0932	1.0932	5.7422
O5	1.4268	2.3866	3.7621	4.9276		2.0844	2.0844	2.6040	2.6040	4.0628	4.0628	5.8606	5.0792	5.0792	0.9607
H6	1.0976	2.1501	2.7698	4.1902	2.0844		1.7757	2.4794	3.0460	2.5443	3.0974	4.8709	4.4023	4.7453	2.3182
H7	1.0976	2.1501	2.7698	4.1902	2.0844	1.7757		3.0460	2.4794	3.0974	2.5443	4.8709	4.7453	4.4023	2.3182
H8	2.1340	1.0942	2.1597	2.7793	2.6040	2.4794	3.0460		1.7629	2.5043	3.0610	3.7822	2.5923	3.1361	3.4825
H9	2.1340	1.0942	2.1597	2.7793	2.6040	3.0460	2.4794	1.7629		3.0610	2.5043	3.7822	3.1361	2.5923	3.4825
H10	2.7599	2.1543	1.0955	2.1553	4.0628	2.5443	3.0974	2.5043	3.0610		1.7574	2.4973	2.5127	3.0691	4.6423
H11	2.7599	2.1543	1.0955	2.1553	4.0628	3.0974	2.5443	3.0610	2.5043	1.7574		2.4973	3.0691	2.5127	4.6423
H12	4.7034	3.4932	2.1778	1.0924	5.8606	4.8709	4.8709	3.7822	3.7822	2.4973	2.4973		1.7679	1.7679	6.6164
H13	4.2109	2.8005	2.1713	1.0932	5.0792	4.4023	4.7453	2.5923	3.1361	2.5127	3.0691	1.7679		1.7671	5.9370
H14	4.2109	2.8005	2.1713	1.0932	5.0792	4.7453	4.4023	3.1361	2.5923	3.0691	2.5127	1.7679	1.7671		5.9370
H15	1.9459	3.2188	4.4620	5.7422	0.9607	2.3182	2.3182	3.4825	3.4825	4.6423	4.6423	6.6164	5.9370	5.9370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.568	C1	C2	H8	108.559
C1	C2	H9	108.559	C1	O5	H15	107.572
C2	C1	O5	108.313	C2	C1	H6	109.621
C2	C1	H7	109.621	C2	C3	C4	112.558
C2	C3	H10	109.339	C2	C3	H11	109.339
C3	C2	H8	109.836	C3	C2	H9	109.836
C3	C4	H12	111.352	C3	C4	H13	110.780
C3	C4	H14	110.780	C4	C3	H10	109.382
C4	C3	H11	109.382	O5	C1	H6	110.647
O5	C1	H7	110.647	H6	C1	H7	107.983
H8	C2	H9	107.331	H10	C3	H11	106.667
H12	C4	H13	107.974	H12	C4	H14	107.974
H13	C4	H14	107.843

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

using model chemistry: QCISD/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: QCISD/TZVP

States and conformations

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