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	hartrees
Energy at 0K	-233.396670
Energy at 298.15K	-233.407856
HF Energy	-233.396670
Nuclear repulsion energy	185.210408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3856	3708	28.86
2	A'	3141	3020	29.98
3	A'	3053	2935	49.02
4	A'	3050	2932	16.10
5	A'	3037	2920	27.25
6	A'	2974	2859	61.49
7	A'	1502	1444	3.04
8	A'	1482	1425	5.47
9	A'	1472	1415	2.28
10	A'	1463	1407	0.22
11	A'	1460	1404	5.06
12	A'	1403	1349	2.75
13	A'	1385	1331	4.90
14	A'	1306	1256	32.93
15	A'	1244	1196	32.70
16	A'	1135	1091	24.46
17	A'	1108	1065	37.94
18	A'	1088	1046	31.27
19	A'	1035	996	0.62
20	A'	917	882	11.27
21	A'	442	425	11.88
22	A'	399	383	0.10
23	A'	183	176	2.21
24	A"	3134	3013	45.14
25	A"	3105	2986	41.00
26	A"	3072	2953	4.73
27	A"	3007	2891	59.32
28	A"	1469	1412	7.49
29	A"	1315	1264	0.11
30	A"	1306	1256	0.58
31	A"	1237	1189	0.08
32	A"	1178	1132	2.34
33	A"	947	911	0.02
34	A"	814	782	1.11
35	A"	750	721	3.10
36	A"	286	275	110.30
37	A"	257	247	1.15
38	A"	118	113	2.33
39	A"	114	110	2.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.357	-0.334	0.000
C2	0.000	0.336	0.000
C3	-1.160	-0.649	0.000
C4	-2.520	0.033	0.000
O5	2.344	0.675	0.000
H6	1.447	-0.989	0.891
H7	1.447	-0.989	-0.891
H8	-0.061	0.996	0.883
H9	-0.061	0.996	-0.883
H10	-1.080	-1.311	0.881
H11	-1.080	-1.311	-0.881
H12	-3.342	-0.699	0.000
H13	-2.644	0.675	0.888
H14	-2.644	0.675	-0.888
H15	3.205	0.243	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5135	2.5369	3.8946	1.4120	1.1099	1.1099	2.1354	2.1354	2.7699	2.7699	4.7129	4.2209	4.2209	1.9362
C2	1.5135		1.5218	2.5381	2.3686	2.1550	2.1550	1.1041	1.1041	2.1577	2.1577	3.4981	2.8097	2.8097	3.2066
C3	2.5369	1.5218		1.5216	3.7463	2.7762	2.7762	2.1664	2.1664	1.1051	1.1051	2.1820	2.1777	2.1777	4.4557
C4	3.8946	2.5381	1.5216		4.9063	4.1926	4.1926	2.7843	2.7843	2.1580	2.1580	1.1007	1.1021	1.1021	5.7292
O5	1.4120	2.3686	3.7463	4.9063		2.0908	2.0908	2.5820	2.5820	4.0559	4.0559	5.8495	5.0666	5.0666	0.9637
H6	1.1099	2.1550	2.7762	4.1926	2.0908		1.7828	2.4930	3.0600	2.5477	3.1039	4.8794	4.4165	4.7614	2.3249
H7	1.1099	2.1550	2.7762	4.1926	2.0908	1.7828		3.0600	2.4930	3.1039	2.5477	4.8794	4.7614	4.4165	2.3249
H8	2.1354	1.1041	2.1664	2.7843	2.5820	2.4930	3.0600		1.7658	2.5219	3.0779	3.7966	2.6030	3.1481	3.4663
H9	2.1354	1.1041	2.1664	2.7843	2.5820	3.0600	2.4930	1.7658		3.0779	2.5219	3.7966	3.1481	2.6030	3.4663
H10	2.7699	2.1577	1.1051	2.1580	4.0559	2.5477	3.1039	2.5219	3.0779		1.7629	2.5028	2.5273	3.0851	4.6432
H11	2.7699	2.1577	1.1051	2.1580	4.0559	3.1039	2.5477	3.0779	2.5219	1.7629		2.5028	3.0851	2.5273	4.6432
H12	4.7129	3.4981	2.1820	1.1007	5.8495	4.8794	4.8794	3.7966	3.7966	2.5028	2.5028		1.7781	1.7781	6.6143
H13	4.2209	2.8097	2.1777	1.1021	5.0666	4.4165	4.7614	2.6030	3.1481	2.5273	3.0851	1.7781		1.7756	5.9321
H14	4.2209	2.8097	2.1777	1.1021	5.0666	4.7614	4.4165	3.1481	2.6030	3.0851	2.5273	1.7781	1.7756		5.9321
H15	1.9362	3.2066	4.4557	5.7292	0.9637	2.3249	2.3249	3.4663	3.4663	4.6432	4.6432	6.6143	5.9321	5.9321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.402	C1	C2	H8	108.316
C1	C2	H9	108.316	C1	O5	H15	107.681
C2	C1	O5	108.073	C2	C1	H6	109.500
C2	C1	H7	109.500	C2	C3	C4	113.020
C2	C3	H10	109.422	C2	C3	H11	109.422
C3	C2	H8	110.167	C3	C2	H9	110.167
C3	C4	H12	111.626	C3	C4	H13	111.197
C3	C4	H14	111.197	C4	C3	H10	109.459
C4	C3	H11	109.459	O5	C1	H6	111.444
O5	C1	H7	111.444	H6	C1	H7	106.862
H8	C2	H9	106.193	H10	C3	H11	105.805
H12	C4	H13	107.646	H12	C4	H14	107.646
H13	C4	H14	107.324

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

using model chemistry: PBE1PBE/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	0.102
2	C	-0.085
3	C	-0.123
4	C	-0.074
5	O	-0.276
6	H	0.019
7	H	0.019
8	H	0.040
9	H	0.040
10	H	0.035
11	H	0.035
12	H	0.039
13	H	0.043
14	H	0.043
15	H	0.143

	x	y	z	Total
	0.382	-1.383	0.000	1.435
CHELPG
AIM
ESP

<r²>	185.878
(<r²>)^1/2	13.634

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

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

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