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	hartrees
Energy at 0K	-231.319499
Energy at 298.15K	-231.330825
HF Energy	-230.860761
Nuclear repulsion energy	183.603803

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3662	3411	0.29
2	A'	3187	2969	34.17
3	A'	3143	2928	23.35
4	A'	3121	2907	13.51
5	A'	3115	2902	28.99
6	A'	3080	2870	35.83
7	A'	1653	1540	2.52
8	A'	1626	1514	7.63
9	A'	1615	1504	1.78
10	A'	1609	1499	0.11
11	A'	1536	1431	4.28
12	A'	1520	1416	5.32
13	A'	1465	1364	1.67
14	A'	1400	1304	15.28
15	A'	1307	1217	56.29
16	A'	1171	1091	0.27
17	A'	1079	1005	9.25
18	A'	1072	999	44.35
19	A'	1009	940	3.50
20	A'	931	868	18.91
21	A'	438	408	15.90
22	A'	412	384	0.24
23	A'	190	177	4.31
24	A"	3195	2976	80.04
25	A"	3182	2965	0.63
26	A"	3143	2928	5.10
27	A"	3107	2894	51.70
28	A"	1621	1510	7.36
29	A"	1412	1315	0.14
30	A"	1405	1309	1.77
31	A"	1327	1237	0.00
32	A"	1247	1162	2.60
33	A"	1030	959	0.04
34	A"	876	816	1.84
35	A"	785	731	2.74
36	A"	297	277	149.78
37	A"	256	239	0.89
38	A"	123	115	7.86
39	A"	117	109	0.91

Atom	x (Å)	y (Å)	z (Å)
C1	1.362	-0.362	0.000
C2	0.000	0.337	0.000
C3	-1.172	-0.667	0.000
C4	-2.544	0.046	0.000
O5	2.365	0.696	0.000
H6	1.449	-1.001	0.887
H7	1.449	-1.001	-0.887
H8	-0.054	0.979	0.881
H9	-0.054	0.979	-0.881
H10	-1.097	-1.311	0.881
H11	-1.097	-1.311	-0.881
H12	-3.362	-0.677	0.000
H13	-2.643	0.679	0.885
H14	-2.643	0.679	-0.885
H15	3.258	0.291	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5309	2.5529	3.9274	1.4579	1.0960	1.0960	2.1401	2.1401	2.7797	2.7797	4.7346	4.2315	4.2315	2.0053
C2	1.5309		1.5432	2.5604	2.3920	2.1616	2.1616	1.0921	1.0921	2.1670	2.1670	3.5113	2.8078	2.8078	3.2586
C3	2.5529	1.5432		1.5459	3.7908	2.7870	2.7870	2.1767	2.1767	1.0942	1.0942	2.1895	2.1808	2.1808	4.5330
C4	3.9274	2.5604	1.5459		4.9515	4.2218	4.2218	2.8016	2.8016	2.1708	2.1708	1.0919	1.0923	1.0923	5.8073
O5	1.4579	2.3920	3.7908	4.9515		2.1224	2.1224	2.5894	2.5894	4.0979	4.0979	5.8890	5.0850	5.0850	0.9812
H6	1.0960	2.1616	2.7870	4.2218	2.1224		1.7730	2.4852	3.0499	2.5649	3.1150	4.9022	4.4226	4.7642	2.3933
H7	1.0960	2.1616	2.7870	4.2218	2.1224	1.7730		3.0499	2.4852	3.1150	2.5649	4.9022	4.7642	4.4226	2.3933
H8	2.1401	1.0921	2.1767	2.8016	2.5894	2.4852	3.0499		1.7628	2.5170	3.0728	3.8032	2.6064	3.1486	3.4955
H9	2.1401	1.0921	2.1767	2.8016	2.5894	3.0499	2.4852	1.7628		3.0728	2.5170	3.8032	3.1486	2.6064	3.4955
H10	2.7797	2.1670	1.0942	2.1708	4.0979	2.5649	3.1150	2.5170	3.0728		1.7623	2.5114	2.5197	3.0771	4.7237
H11	2.7797	2.1670	1.0942	2.1708	4.0979	3.1150	2.5649	3.0728	2.5170	1.7623		2.5114	3.0771	2.5197	4.7237
H12	4.7346	3.5113	2.1895	1.0919	5.8890	4.9022	4.9022	3.8032	3.8032	2.5114	2.5114		1.7718	1.7718	6.6905
H13	4.2315	2.8078	2.1808	1.0923	5.0850	4.4226	4.7642	2.6064	3.1486	2.5197	3.0771	1.7718		1.7701	5.9794
H14	4.2315	2.8078	2.1808	1.0923	5.0850	4.7642	4.4226	3.1486	2.6064	3.0771	2.5197	1.7718	1.7701		5.9794
H15	2.0053	3.2586	4.5330	5.8073	0.9812	2.3933	2.3933	3.4955	3.4955	4.7237	4.7237	6.6905	5.9794	5.9794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.290	C1	C2	H8	108.188
C1	C2	H9	108.188	C1	O5	H15	109.032
C2	C1	O5	106.295	C2	C1	H6	109.639
C2	C1	H7	109.639	C2	C3	C4	111.965
C2	C3	H10	109.316	C2	C3	H11	109.316
C3	C2	H8	110.202	C3	C2	H9	110.202
C3	C4	H12	111.034	C3	C4	H13	110.323
C3	C4	H14	110.323	C4	C3	H10	109.429
C4	C3	H11	109.429	O5	C1	H6	111.638
O5	C1	H7	111.638	H6	C1	H7	107.976
H8	C2	H9	107.626	H10	C3	H11	107.273
H12	C4	H13	108.421	H12	C4	H14	108.421
H13	C4	H14	108.239

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

using model chemistry: CID/3-21G

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/3-21G

States and conformations

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