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	hartrees
Energy at 0K	-233.448586
Energy at 298.15K	-233.459733
HF Energy	-233.179431
Nuclear repulsion energy	184.412184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3842	3696	28.53
2	A'	3127	3007	38.79
3	A'	3054	2937	51.92
4	A'	3047	2930	21.87
5	A'	3038	2922	29.33
6	A'	3010	2895	47.79
7	A'	1514	1456	2.66
8	A'	1498	1441	4.93
9	A'	1486	1430	0.64
10	A'	1480	1423	0.35
11	A'	1445	1390	6.57
12	A'	1403	1350	2.21
13	A'	1386	1333	3.32
14	A'	1305	1255	20.91
15	A'	1245	1198	29.44
16	A'	1116	1073	0.46
17	A'	1077	1036	0.50
18	A'	1062	1021	96.30
19	A'	1009	971	6.23
20	A'	910	876	10.98
21	A'	440	423	12.92
22	A'	397	382	0.08
23	A'	186	179	2.38
24	A"	3123	3004	68.47
25	A"	3104	2986	34.14
26	A"	3070	2953	3.98
27	A"	3048	2931	31.88
28	A"	1488	1431	6.74
29	A"	1320	1270	0.05
30	A"	1312	1262	0.86
31	A"	1244	1196	0.09
32	A"	1182	1137	1.03
33	A"	950	914	0.01
34	A"	812	781	0.65
35	A"	741	713	1.47
36	A"	287	276	105.40
37	A"	248	239	1.53
38	A"	113	108	0.60
39	A"	104	100	6.64

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-0.355	0.000
C2	0.000	0.341	0.000
C3	-1.172	-0.643	0.000
C4	-2.532	0.060	0.000
O5	2.370	0.654	0.000
H6	1.445	-0.997	0.893
H7	1.445	-0.997	-0.893
H8	-0.057	0.995	0.884
H9	-0.057	0.995	-0.884
H10	-1.101	-1.300	0.882
H11	-1.101	-1.300	-0.882
H12	-3.357	-0.665	0.000
H13	-2.645	0.698	0.888
H14	-2.645	0.698	-0.888
H15	3.232	0.223	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5197	2.5394	3.9048	1.4341	1.1034	1.1034	2.1413	2.1413	2.7710	2.7710	4.7182	4.2261	4.2261	1.9682
C2	1.5197		1.5311	2.5476	2.3905	2.1625	2.1625	1.1006	1.1006	2.1637	2.1637	3.5049	2.8123	2.8123	3.2341
C3	2.5394	1.5311		1.5308	3.7724	2.7881	2.7881	2.1700	2.1700	1.1015	1.1015	2.1851	2.1809	2.1809	4.4887
C4	3.9048	2.5476	1.5308		4.9379	4.2109	4.2109	2.7893	2.7893	2.1621	2.1621	1.0984	1.0993	1.0993	5.7663
O5	1.4341	2.3905	3.7724	4.9379		2.0918	2.0918	2.6055	2.6055	4.0790	4.0790	5.8772	5.0928	5.0928	0.9633
H6	1.1034	2.1625	2.7881	4.2109	2.0918		1.7853	2.4948	3.0626	2.5638	3.1180	4.8960	4.4272	4.7718	2.3404
H7	1.1034	2.1625	2.7881	4.2109	2.0918	1.7853		3.0626	2.4948	3.1180	2.5638	4.8960	4.7718	4.4272	2.3404
H8	2.1413	1.1006	2.1700	2.7893	2.6055	2.4948	3.0626		1.7674	2.5206	3.0774	3.7983	2.6043	3.1496	3.4921
H9	2.1413	1.1006	2.1700	2.7893	2.6055	3.0626	2.4948	1.7674		3.0774	2.5206	3.7983	3.1496	2.6043	3.4921
H10	2.7710	2.1637	1.1015	2.1621	4.0790	2.5638	3.1180	2.5206	3.0774		1.7635	2.5045	2.5251	3.0833	4.6763
H11	2.7710	2.1637	1.1015	2.1621	4.0790	3.1180	2.5638	3.0774	2.5206	1.7635		2.5045	3.0833	2.5251	4.6763
H12	4.7182	3.5049	2.1851	1.0984	5.8772	4.8960	4.8960	3.7983	3.7983	2.5045	2.5045		1.7763	1.7763	6.6489
H13	4.2261	2.8123	2.1809	1.0993	5.0928	4.4272	4.7718	2.6043	3.1496	2.5251	3.0833	1.7763		1.7753	5.9621
H14	4.2261	2.8123	2.1809	1.0993	5.0928	4.7718	4.4272	3.1496	2.6043	3.0833	2.5251	1.7763	1.7753		5.9621
H15	1.9682	3.2341	4.4887	5.7663	0.9633	2.3404	2.3404	3.4921	3.4921	4.6763	4.6763	6.6489	5.9621	5.9621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.689	C1	C2	H8	108.559
C1	C2	H9	108.559	C1	O5	H15	108.773
C2	C1	O5	108.025	C2	C1	H6	110.042
C2	C1	H7	110.042	C2	C3	C4	112.617
C2	C3	H10	109.472	C2	C3	H11	109.472
C3	C2	H8	110.010	C3	C2	H9	110.010
C3	C4	H12	111.356	C3	C4	H13	110.968
C3	C4	H14	110.968	C4	C3	H10	109.361
C4	C3	H11	109.361	O5	C1	H6	110.372
O5	C1	H7	110.372	H6	C1	H7	107.992
H8	C2	H9	106.823	H10	C3	H11	106.364
H12	C4	H13	107.847	H12	C4	H14	107.847
H13	C4	H14	107.698

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

using model chemistry: B2PLYP=FULL/aug-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: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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