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	hartrees
Energy at 0K	-233.696965
Energy at 298.15K	-233.708113
HF Energy	-233.696965
Nuclear repulsion energy	185.725302

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3738	29.57
2	A'	3122	2995	35.72
3	A'	3050	2926	59.41
4	A'	3047	2922	15.94
5	A'	3033	2910	18.53
6	A'	2988	2866	54.38
7	A'	1527	1465	2.95
8	A'	1509	1448	6.39
9	A'	1497	1436	0.90
10	A'	1490	1429	0.15
11	A'	1463	1403	4.54
12	A'	1414	1357	3.25
13	A'	1398	1341	3.67
14	A'	1318	1265	22.53
15	A'	1251	1200	36.14
16	A'	1129	1083	7.18
17	A'	1091	1046	58.19
18	A'	1078	1034	35.17
19	A'	1021	979	0.38
20	A'	916	879	12.71
21	A'	442	424	12.24
22	A'	395	379	0.07
23	A'	183	175	2.17
24	A"	3117	2990	58.73
25	A"	3094	2968	35.25
26	A"	3060	2935	3.07
27	A"	3016	2893	42.72
28	A"	1500	1439	7.60
29	A"	1330	1276	0.01
30	A"	1321	1267	0.71
31	A"	1253	1202	0.17
32	A"	1190	1141	1.88
33	A"	957	918	0.02
34	A"	814	781	0.88
35	A"	744	714	2.84
36	A"	270	259	108.21
37	A"	248	238	1.79
38	A"	114	109	1.98
39	A"	109	105	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	1.347	-0.345	0.000
C2	0.000	0.340	0.000
C3	-1.164	-0.639	0.000
C4	-2.517	0.054	0.000
O5	2.354	0.649	0.000
H6	1.434	-0.989	0.884
H7	1.434	-0.989	-0.884
H8	-0.058	0.992	0.876
H9	-0.058	0.992	-0.876
H10	-1.090	-1.293	0.874
H11	-1.090	-1.293	-0.874
H12	-3.335	-0.667	0.000
H13	-2.634	0.688	0.880
H14	-2.634	0.688	-0.880
H15	3.208	0.218	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5110	2.5277	3.8846	1.4155	1.0975	1.0975	2.1280	2.1280	2.7565	2.7565	4.6929	4.2060	4.2060	1.9449
C2	1.5110		1.5207	2.5335	2.3742	2.1460	2.1460	1.0931	1.0931	2.1487	2.1487	3.4839	2.7991	2.7991	3.2105
C3	2.5277	1.5207		1.5203	3.7462	2.7666	2.7666	2.1556	2.1556	1.0939	1.0939	2.1714	2.1674	2.1674	4.4553
C4	3.8846	2.5335	1.5203		4.9075	4.1812	4.1812	2.7735	2.7735	2.1480	2.1480	1.0902	1.0913	1.0913	5.7279
O5	1.4155	2.3742	3.7462	4.9075		2.0769	2.0769	2.5891	2.5891	4.0491	4.0491	5.8394	5.0653	5.0653	0.9570
H6	1.0975	2.1460	2.7666	4.1812	2.0769		1.7688	2.4801	3.0412	2.5420	3.0908	4.8610	4.4005	4.7411	2.3211
H7	1.0975	2.1460	2.7666	4.1812	2.0769	1.7688		3.0412	2.4801	3.0908	2.5420	4.8610	4.7411	4.4005	2.3211
H8	2.1280	1.0931	2.1556	2.7735	2.5891	2.4801	3.0412		1.7513	2.5064	3.0565	3.7756	2.5936	3.1319	3.4693
H9	2.1280	1.0931	2.1556	2.7735	2.5891	3.0412	2.4801	1.7513		3.0565	2.5064	3.7756	3.1319	2.5936	3.4693
H10	2.7565	2.1487	1.0939	2.1480	4.0491	2.5420	3.0908	2.5064	3.0565		1.7476	2.4891	2.5120	3.0636	4.6389
H11	2.7565	2.1487	1.0939	2.1480	4.0491	3.0908	2.5420	3.0565	2.5064	1.7476		2.4891	3.0636	2.5120	4.6389
H12	4.6929	3.4839	2.1714	1.0902	5.8394	4.8610	4.8610	3.7756	3.7756	2.4891	2.4891		1.7617	1.7617	6.6029
H13	4.2060	2.7991	2.1674	1.0913	5.0653	4.4005	4.7411	2.5936	3.1319	2.5120	3.0636	1.7617		1.7599	5.9270
H14	4.2060	2.7991	2.1674	1.0913	5.0653	4.7411	4.4005	3.1319	2.5936	3.0636	2.5120	1.7617	1.7599		5.9270
H15	1.9449	3.2105	4.4553	5.7279	0.9570	2.3211	2.3211	3.4693	3.4693	4.6389	4.6389	6.6029	5.9270	5.9270

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.975	C1	C2	H8	108.542
C1	C2	H9	108.542	C1	O5	H15	108.571
C2	C1	O5	108.394	C2	C1	H6	109.691
C2	C1	H7	109.691	C2	C3	C4	112.845
C2	C3	H10	109.449	C2	C3	H11	109.449
C3	C2	H8	110.044	C3	C2	H9	110.044
C3	C4	H12	111.503	C3	C4	H13	111.118
C3	C4	H14	111.118	C4	C3	H10	109.424
C4	C3	H11	109.424	O5	C1	H6	110.840
O5	C1	H7	110.840	H6	C1	H7	107.378
H8	C2	H9	106.467	H10	C3	H11	106.021
H12	C4	H13	107.715	H12	C4	H14	107.715
H13	C4	H14	107.488

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

using model chemistry: mPW1PW91/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	0.047
2	C	-0.136
3	C	-0.153
4	C	-0.266
5	O	-0.323
6	H	0.040
7	H	0.040
8	H	0.081
9	H	0.081
10	H	0.075
11	H	0.075
12	H	0.087
13	H	0.084
14	H	0.084
15	H	0.184

	x	y	z	Total
	0.257	-1.458	0.000	1.480
CHELPG
AIM
ESP

	x	y	z
x	9.530	0.031	0.000
y	0.031	7.553	0.000
z	0.000	0.000	6.992

<r²>	185.527
(<r²>)^1/2	13.621

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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