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	hartrees
Energy at 0K	-233.384664
Energy at 298.15K	-233.395627
HF Energy	-233.384664
Nuclear repulsion energy	183.677148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3695	18.64
2	A'	3048	3030	35.02
3	A'	2969	2951	62.68
4	A'	2964	2946	19.23
5	A'	2953	2935	18.70
6	A'	2904	2886	59.23
7	A'	1447	1438	2.97
8	A'	1433	1424	5.41
9	A'	1421	1413	0.59
10	A'	1415	1406	0.30
11	A'	1384	1376	5.49
12	A'	1341	1333	2.84
13	A'	1324	1316	4.89
14	A'	1253	1246	26.08
15	A'	1200	1193	17.94
16	A'	1079	1072	2.77
17	A'	1051	1044	1.35
18	A'	1026	1020	93.03
19	A'	986	980	5.89
20	A'	881	876	11.53
21	A'	428	425	12.30
22	A'	385	383	0.08
23	A'	181	180	2.16
24	A"	3042	3023	55.79
25	A"	3018	3000	37.34
26	A"	2985	2967	3.05
27	A"	2939	2921	39.96
28	A"	1423	1415	7.38
29	A"	1265	1258	0.06
30	A"	1256	1249	1.12
31	A"	1191	1183	0.01
32	A"	1132	1125	0.76
33	A"	913	908	0.00
34	A"	781	776	0.60
35	A"	714	710	2.23
36	A"	278	277	99.36
37	A"	238	236	1.17
38	A"	105	104	0.22
39	A"	97	97	6.15

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	-0.353	0.000
C2	0.000	0.342	0.000
C3	-1.176	-0.644	0.000
C4	-2.540	0.055	0.000
O5	2.378	0.659	0.000
H6	1.449	-1.003	0.899
H7	1.449	-1.003	-0.899
H8	-0.059	1.002	0.889
H9	-0.059	1.002	-0.889
H10	-1.102	-1.307	0.887
H11	-1.102	-1.307	-0.887
H12	-3.369	-0.677	0.000
H13	-2.658	0.699	0.893
H14	-2.658	0.699	-0.893
H15	3.243	0.216	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5235	2.5481	3.9169	1.4382	1.1134	1.1134	2.1510	2.1510	2.7811	2.7811	4.7358	4.2442	4.2442	1.9712
C2	1.5235		1.5340	2.5558	2.3987	2.1715	2.1715	1.1087	1.1087	2.1718	2.1718	3.5194	2.8264	2.8264	3.2456
C3	2.5481	1.5340		1.5329	3.7846	2.7972	2.7972	2.1784	2.1784	1.1095	1.1095	2.1935	2.1903	2.1903	4.5017
C4	3.9169	2.5558	1.5329		4.9542	4.2232	4.2232	2.8001	2.8001	2.1701	2.1701	1.1060	1.1071	1.1071	5.7851
O5	1.4382	2.3987	3.7846	4.9542		2.1059	2.1059	2.6160	2.6160	4.0934	4.0934	5.8997	5.1140	5.1140	0.9724
H6	1.1134	2.1715	2.7972	4.2232	2.1059		1.7983	2.5084	3.0804	2.5683	3.1281	4.9116	4.4451	4.7928	2.3484
H7	1.1134	2.1715	2.7972	4.2232	2.1059	1.7983		3.0804	2.5084	3.1281	2.5683	4.9116	4.7928	4.4451	2.3484
H8	2.1510	1.1087	2.1784	2.8001	2.6160	2.5084	3.0804		1.7776	2.5331	3.0933	3.8162	2.6165	3.1656	3.5086
H9	2.1510	1.1087	2.1784	2.8001	2.6160	3.0804	2.5084	1.7776		3.0933	2.5331	3.8162	3.1656	2.6165	3.5086
H10	2.7811	2.1718	1.1095	2.1701	4.0934	2.5683	3.1281	2.5331	3.0933		1.7733	2.5147	2.5385	3.1002	4.6885
H11	2.7811	2.1718	1.1095	2.1701	4.0934	3.1281	2.5683	3.0933	2.5331	1.7733		2.5147	3.1002	2.5385	4.6885
H12	4.7358	3.5194	2.1935	1.1060	5.8997	4.9116	4.9116	3.8162	3.8162	2.5147	2.5147		1.7875	1.7875	6.6720
H13	4.2442	2.8264	2.1903	1.1071	5.1140	4.4451	4.7928	2.6165	3.1656	2.5385	3.1002	1.7875		1.7861	5.9876
H14	4.2442	2.8264	2.1903	1.1071	5.1140	4.7928	4.4451	3.1656	2.6165	3.1002	2.5385	1.7875	1.7861		5.9876
H15	1.9712	3.2456	4.5017	5.7851	0.9724	2.3484	2.3484	3.5086	3.5086	4.6885	4.6885	6.6720	5.9876	5.9876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.900	C1	C2	H8	108.586
C1	C2	H9	108.586	C1	O5	H15	108.157
C2	C1	O5	108.141	C2	C1	H6	109.901
C2	C1	H7	109.901	C2	C3	C4	112.889
C2	C3	H10	109.430	C2	C3	H11	109.430
C3	C2	H8	109.989	C3	C2	H9	109.989
C3	C4	H12	111.427	C3	C4	H13	111.102
C3	C4	H14	111.102	C4	C3	H10	109.383
C4	C3	H11	109.383	O5	C1	H6	110.594
O5	C1	H7	110.594	H6	C1	H7	107.714
H8	C2	H9	106.577	H10	C3	H11	106.099
H12	C4	H13	107.746	H12	C4	H14	107.746
H13	C4	H14	107.540

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	1.108
2	C	0.577
3	C	0.886
4	C	0.543
5	O	-0.468
6	H	-0.365
7	H	-0.365
8	H	-0.340
9	H	-0.340
10	H	-0.373
11	H	-0.373
12	H	-0.215
13	H	-0.194
14	H	-0.194
15	H	0.113

	x	y	z	Total
	0.105	-1.487	0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	10.868	0.105	0.000
y	0.105	8.687	0.000
z	0.000	0.000	7.973

<r²>	189.489
(<r²>)^1/2	13.765

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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