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	hartrees
Energy at 0K	-233.439921
Energy at 298.15K	-233.450913
HF Energy	-233.439921
Nuclear repulsion energy	184.289689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3722	3697	16.49
2	A'	3034	3013	35.37
3	A'	2963	2943	55.77
4	A'	2959	2939	24.41
5	A'	2945	2924	14.95
6	A'	2887	2867	59.93
7	A'	1472	1462	2.30
8	A'	1457	1447	5.91
9	A'	1444	1434	0.69
10	A'	1436	1426	0.17
11	A'	1402	1393	3.95
12	A'	1360	1350	2.80
13	A'	1340	1331	4.21
14	A'	1271	1262	20.41
15	A'	1209	1200	29.48
16	A'	1085	1078	2.23
17	A'	1046	1039	1.41
18	A'	1024	1017	93.22
19	A'	983	976	0.44
20	A'	884	878	13.66
21	A'	427	424	11.89
22	A'	384	381	0.09
23	A'	178	177	1.98
24	A"	3029	3008	54.44
25	A"	3003	2982	37.98
26	A"	2969	2948	3.00
27	A"	2912	2892	47.58
28	A"	1448	1438	7.38
29	A"	1283	1275	0.03
30	A"	1270	1262	1.03
31	A"	1204	1196	0.01
32	A"	1143	1135	1.35
33	A"	926	919	0.01
34	A"	789	783	0.76
35	A"	723	718	3.03
36	A"	262	261	99.75
37	A"	243	242	2.36
38	A"	110	109	1.70
39	A"	108	108	3.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-0.349	0.000
C2	0.000	0.340	0.000
C3	-1.173	-0.644	0.000
C4	-2.534	0.053	0.000
O5	2.371	0.660	0.000
H6	1.443	-0.999	0.892
H7	1.443	-0.999	-0.892
H8	-0.059	0.996	0.883
H9	-0.059	0.996	-0.883
H10	-1.098	-1.303	0.881
H11	-1.098	-1.303	-0.881
H12	-3.359	-0.673	0.000
H13	-2.652	0.693	0.887
H14	-2.652	0.693	-0.887
H15	3.232	0.214	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5202	2.5450	3.9103	1.4321	1.1074	1.1074	2.1424	2.1424	2.7759	2.7759	4.7255	4.2345	4.2345	1.9593
C2	1.5202		1.5302	2.5503	2.3927	2.1611	2.1611	1.1021	1.1021	2.1633	2.1633	3.5083	2.8186	2.8186	3.2344
C3	2.5450	1.5302		1.5296	3.7760	2.7863	2.7863	2.1701	2.1701	1.1029	1.1029	2.1867	2.1822	2.1822	4.4872
C4	3.9103	2.5503	1.5296		4.9427	4.2097	4.2097	2.7922	2.7922	2.1628	2.1628	1.0990	1.1000	1.1000	5.7684
O5	1.4321	2.3927	3.7760	4.9427		2.1005	2.1005	2.6071	2.6071	4.0825	4.0825	5.8832	5.1008	5.1008	0.9698
H6	1.1074	2.1611	2.7863	4.2097	2.1005		1.7847	2.4974	3.0641	2.5593	3.1135	4.8950	4.4307	4.7746	2.3385
H7	1.1074	2.1611	2.7863	4.2097	2.1005	1.7847		3.0641	2.4974	3.1135	2.5593	4.8950	4.7746	4.4307	2.3385
H8	2.1424	1.1021	2.1701	2.7922	2.6071	2.4974	3.0641		1.7660	2.5233	3.0787	3.8023	2.6107	3.1541	3.4959
H9	2.1424	1.1021	2.1701	2.7922	2.6071	3.0641	2.4974	1.7660		3.0787	2.5233	3.8023	3.1541	2.6107	3.4959
H10	2.7759	2.1633	1.1029	2.1628	4.0825	2.5593	3.1135	2.5233	3.0787		1.7618	2.5068	2.5296	3.0861	4.6720
H11	2.7759	2.1633	1.1029	2.1628	4.0825	3.1135	2.5593	3.0787	2.5233	1.7618		2.5068	3.0861	2.5296	4.6720
H12	4.7255	3.5083	2.1867	1.0990	5.8832	4.8950	4.8950	3.8023	3.8023	2.5068	2.5068		1.7757	1.7757	6.6504
H13	4.2345	2.8186	2.1822	1.1000	5.1008	4.4307	4.7746	2.6107	3.1541	2.5296	3.0861	1.7757		1.7738	5.9696
H14	4.2345	2.8186	2.1822	1.1000	5.1008	4.7746	4.4307	3.1541	2.6107	3.0861	2.5296	1.7757	1.7738		5.9696
H15	1.9593	3.2344	4.4872	5.7684	0.9698	2.3385	2.3385	3.4959	3.4959	4.6720	4.6720	6.6504	5.9696	5.9696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.088	C1	C2	H8	108.516
C1	C2	H9	108.516	C1	O5	H15	107.762
C2	C1	O5	108.239	C2	C1	H6	109.656
C2	C1	H7	109.656	C2	C3	C4	112.918
C2	C3	H10	109.419	C2	C3	H11	109.419
C3	C2	H8	109.998	C3	C2	H9	109.998
C3	C4	H12	111.532	C3	C4	H13	111.119
C3	C4	H14	111.119	C4	C3	H10	109.416
C4	C3	H11	109.416	O5	C1	H6	110.956
O5	C1	H7	110.956	H6	C1	H7	107.370
H8	C2	H9	106.493	H10	C3	H11	106.019
H12	C4	H13	107.705	H12	C4	H14	107.705
H13	C4	H14	107.474

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

using model chemistry: PBEPBE/cc-pVTZ

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	0.017
2	C	-0.132
3	C	-0.154
4	C	-0.291
5	O	-0.306
6	H	0.043
7	H	0.043
8	H	0.082
9	H	0.082
10	H	0.077
11	H	0.077
12	H	0.095
13	H	0.091
14	H	0.091
15	H	0.187

	x	y	z	Total
	0.265	-1.398	0.000	1.423
CHELPG
AIM
ESP

	x	y	z
x	10.164	0.035	0.000
y	0.035	7.947	0.000
z	0.000	0.000	7.331

<r²>	188.230
(<r²>)^1/2	13.720

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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