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	hartrees
Energy at 0K	-232.860815
Energy at 298.15K	-232.872160
HF Energy	-232.193620
Nuclear repulsion energy	185.925525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4038	3751	22.01
2	A'	3212	2984	45.77
3	A'	3148	2925	44.29
4	A'	3137	2914	18.86
5	A'	3130	2908	44.78
6	A'	3100	2881	50.55
7	A'	1615	1501	3.14
8	A'	1591	1478	7.54
9	A'	1578	1466	1.72
10	A'	1573	1461	0.43
11	A'	1559	1448	4.56
12	A'	1501	1395	3.96
13	A'	1478	1373	4.55
14	A'	1388	1289	40.16
15	A'	1315	1222	56.88
16	A'	1180	1096	13.85
17	A'	1157	1075	66.94
18	A'	1125	1045	2.96
19	A'	1063	988	0.96
20	A'	954	886	12.68
21	A'	462	429	14.93
22	A'	414	385	0.07
23	A'	195	181	3.13
24	A"	3212	2984	96.07
25	A"	3196	2970	25.69
26	A"	3160	2936	6.50
27	A"	3133	2911	48.63
28	A"	1580	1468	8.89
29	A"	1399	1300	0.07
30	A"	1394	1295	0.49
31	A"	1321	1227	0.72
32	A"	1256	1167	3.25
33	A"	1003	932	0.26
34	A"	852	792	1.70
35	A"	770	715	1.70
36	A"	290	269	147.31
37	A"	259	241	2.12
38	A"	123	115	1.15
39	A"	112	104	7.40

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	-0.338	0.000
C2	0.000	0.340	0.000
C3	-1.159	-0.650	0.000
C4	-2.518	0.039	0.000
O5	2.343	0.664	0.000
H6	1.448	-0.976	0.883
H7	1.448	-0.976	-0.883
H8	-0.059	0.988	0.874
H9	-0.059	0.988	-0.874
H10	-1.082	-1.300	0.873
H11	-1.082	-1.300	-0.873
H12	-3.331	-0.684	0.000
H13	-2.637	0.671	0.878
H14	-2.637	0.671	-0.878
H15	3.199	0.257	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5125	2.5307	3.8889	1.4091	1.0937	1.0937	2.1245	2.1245	2.7597	2.7597	4.6962	4.2072	4.2072	1.9403
C2	1.5125		1.5239	2.5361	2.3652	2.1465	2.1465	1.0900	1.0900	2.1499	2.1499	3.4848	2.7987	2.7987	3.2003
C3	2.5307	1.5239		1.5238	3.7404	2.7720	2.7720	2.1578	2.1578	1.0913	1.0913	2.1723	2.1678	2.1678	4.4516
C4	3.8889	2.5361	1.5238		4.9011	4.1885	4.1885	2.7771	2.7771	2.1489	2.1489	1.0879	1.0886	1.0886	5.7217
O5	1.4091	2.3652	3.7404	4.9011		2.0666	2.0666	2.5764	2.5764	4.0439	4.0439	5.8320	5.0562	5.0562	0.9484
H6	1.0937	2.1465	2.7720	4.1885	2.0666		1.7659	2.4755	3.0358	2.5513	3.0971	4.8690	4.4043	4.7435	2.3165
H7	1.0937	2.1465	2.7720	4.1885	2.0666	1.7659		3.0358	2.4755	3.0971	2.5513	4.8690	4.7435	4.4043	2.3165
H8	2.1245	1.0900	2.1578	2.7771	2.5764	2.4755	3.0358		1.7487	2.5063	3.0553	3.7770	2.5969	3.1331	3.4518
H9	2.1245	1.0900	2.1578	2.7771	2.5764	3.0358	2.4755	1.7487		3.0553	2.5063	3.7770	3.1331	2.5969	3.4518
H10	2.7597	2.1499	1.0913	2.1489	4.0439	2.5513	3.0971	2.5063	3.0553		1.7458	2.4897	2.5103	3.0609	4.6388
H11	2.7597	2.1499	1.0913	2.1489	4.0439	3.0971	2.5513	3.0553	2.5063	1.7458		2.4897	3.0609	2.5103	4.6388
H12	4.6962	3.4848	2.1723	1.0879	5.8320	4.8690	4.8690	3.7770	3.7770	2.4897	2.4897		1.7580	1.7580	6.5978
H13	4.2072	2.7987	2.1678	1.0886	5.0562	4.4043	4.7435	2.5969	3.1331	2.5103	3.0609	1.7580		1.7570	5.9160
H14	4.2072	2.7987	2.1678	1.0886	5.0562	4.7435	4.4043	3.1331	2.5969	3.0609	2.5103	1.7580	1.7570		5.9160
H15	1.9403	3.2003	4.4516	5.7217	0.9484	2.3165	2.3165	3.4518	3.4518	4.6388	4.6388	6.5978	5.9160	5.9160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.913	C1	C2	H8	108.344
C1	C2	H9	108.344	C1	O5	H15	109.224
C2	C1	O5	108.058	C2	C1	H6	109.860
C2	C1	H7	109.860	C2	C3	C4	112.639
C2	C3	H10	109.478	C2	C3	H11	109.478
C3	C2	H8	110.173	C3	C2	H9	110.173
C3	C4	H12	111.465	C3	C4	H13	111.059
C3	C4	H14	111.059	C4	C3	H10	109.400
C4	C3	H11	109.400	O5	C1	H6	110.697
O5	C1	H7	110.697	H6	C1	H7	107.672
H8	C2	H9	106.673	H10	C3	H11	106.244
H12	C4	H13	107.741	H12	C4	H14	107.741
H13	C4	H14	107.600

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

using model chemistry: CID/6-311G*

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/6-311G*

States and conformations

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