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	hartrees
Energy at 0K	-233.000490
Energy at 298.15K	-233.011612
HF Energy	-232.170748
Nuclear repulsion energy	184.970196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3924	3697	26.93
2	A'	3187	3003	39.65
3	A'	3111	2931	43.23
4	A'	3102	2923	23.01
5	A'	3092	2913	37.75
6	A'	3069	2892	44.58
7	A'	1582	1491	2.91
8	A'	1559	1469	4.91
9	A'	1547	1458	0.97
10	A'	1543	1454	0.47
11	A'	1502	1416	12.34
12	A'	1469	1385	1.95
13	A'	1441	1358	0.76
14	A'	1345	1268	13.89
15	A'	1270	1196	47.39
16	A'	1147	1081	0.78
17	A'	1106	1042	73.57
18	A'	1104	1040	19.54
19	A'	1036	976	0.33
20	A'	933	879	10.72
21	A'	447	421	14.16
22	A'	404	381	0.09
23	A'	189	178	3.01
24	A"	3185	3001	65.27
25	A"	3165	2982	37.98
26	A"	3129	2949	7.32
27	A"	3110	2930	35.03
28	A"	1548	1458	6.74
29	A"	1354	1276	0.20
30	A"	1347	1269	1.35
31	A"	1284	1210	0.31
32	A"	1223	1152	1.98
33	A"	977	920	0.14
34	A"	835	786	0.99
35	A"	757	714	0.55
36	A"	251	237	11.58
37	A"	234	221	118.42
38	A"	111	104	2.37
39	A"	96	91	10.98

Atom	x (Å)	y (Å)	z (Å)
C1	1.350	-0.354	0.000
C2	0.000	0.341	0.000
C3	-1.170	-0.643	0.000
C4	-2.528	0.059	0.000
O5	2.364	0.654	0.000
H6	1.443	-0.991	0.887
H7	1.443	-0.991	-0.887
H8	-0.057	0.989	0.879
H9	-0.057	0.989	-0.879
H10	-1.098	-1.294	0.877
H11	-1.098	-1.294	-0.877
H12	-3.347	-0.662	0.000
H13	-2.637	0.693	0.882
H14	-2.637	0.693	-0.882
H15	3.226	0.228	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5179	2.5366	3.8995	1.4294	1.0959	1.0959	2.1337	2.1337	2.7645	2.7645	4.7068	4.2149	4.2149	1.9646
C2	1.5179		1.5290	2.5436	2.3842	2.1546	2.1546	1.0933	1.0933	2.1556	2.1556	3.4939	2.8026	2.8026	3.2282
C3	2.5366	1.5290		1.5284	3.7644	2.7815	2.7815	2.1624	2.1624	1.0945	1.0945	2.1768	2.1710	2.1710	4.4820
C4	3.8995	2.5436	1.5284		4.9275	4.2020	4.2020	2.7828	2.7828	2.1553	2.1553	1.0908	1.0916	1.0916	5.7566
O5	1.4294	2.3842	3.7644	4.9275		2.0832	2.0832	2.5964	2.5964	4.0673	4.0673	5.8601	5.0776	5.0776	0.9620
H6	1.0959	2.1546	2.7815	4.2020	2.0832		1.7732	2.4838	3.0472	2.5586	3.1075	4.8826	4.4136	4.7548	2.3350
H7	1.0959	2.1546	2.7815	4.2020	2.0832	1.7732		3.0472	2.4838	3.1075	2.5586	4.8826	4.7548	4.4136	2.3350
H8	2.1337	1.0933	2.1624	2.7828	2.5964	2.4838	3.0472		1.7574	2.5091	3.0623	3.7845	2.5970	3.1377	3.4825
H9	2.1337	1.0933	2.1624	2.7828	2.5964	3.0472	2.4838	1.7574		3.0623	2.5091	3.7845	3.1377	2.5970	3.4825
H10	2.7645	2.1556	1.0945	2.1553	4.0673	2.5586	3.1075	2.5091	3.0623		1.7539	2.4958	2.5133	3.0677	4.6671
H11	2.7645	2.1556	1.0945	2.1553	4.0673	3.1075	2.5586	3.0623	2.5091	1.7539		2.4958	3.0677	2.5133	4.6671
H12	4.7068	3.4939	2.1768	1.0908	5.8601	4.8826	4.8826	3.7845	3.7845	2.4958	2.4958		1.7653	1.7653	6.6331
H13	4.2149	2.8026	2.1710	1.0916	5.0776	4.4136	4.7548	2.5970	3.1377	2.5133	3.0677	1.7653		1.7642	5.9471
H14	4.2149	2.8026	2.1710	1.0916	5.0776	4.7548	4.4136	3.1377	2.5970	3.0677	2.5133	1.7653	1.7642		5.9471
H15	1.9646	3.2282	4.4820	5.7566	0.9620	2.3350	2.3350	3.4825	3.4825	4.6671	4.6671	6.6331	5.9471	5.9471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.715	C1	C2	H8	108.500
C1	C2	H9	108.500	C1	O5	H15	108.903
C2	C1	O5	107.944	C2	C1	H6	109.988
C2	C1	H7	109.988	C2	C3	C4	112.598
C2	C3	H10	109.381	C2	C3	H11	109.381
C3	C2	H8	109.986	C3	C2	H9	109.986
C3	C4	H12	111.324	C3	C4	H13	110.812
C3	C4	H14	110.812	C4	C3	H10	109.404
C4	C3	H11	109.404	O5	C1	H6	110.462
O5	C1	H7	110.462	H6	C1	H7	108.000
H8	C2	H9	106.971	H10	C3	H11	106.488
H12	C4	H13	107.972	H12	C4	H14	107.972
H13	C4	H14	107.810

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

using model chemistry: CCD/6-31+G**

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/6-31+G**

States and conformations

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