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	hartrees
Energy at 0K	-230.672239
Energy at 298.15K	-230.683138
HF Energy	-230.672239
Nuclear repulsion energy	181.845779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3304	40.84
2	A'	3504	3101	1.77
3	A'	3368	2981	5.47
4	A'	3357	2971	1.78
5	A'	3332	2949	2.54
6	A'	3245	2872	16.31
7	A'	1703	1507	2.40
8	A'	1696	1501	2.09
9	A'	1681	1488	0.44
10	A'	1670	1478	0.87
11	A'	1620	1434	6.76
12	A'	1583	1401	0.31
13	A'	1540	1363	3.80
14	A'	1454	1287	3.28
15	A'	1357	1201	23.65
16	A'	1217	1077	1.03
17	A'	1165	1031	3.28
18	A'	1152	1019	5.03
19	A'	1087	962	1.99
20	A'	988	874	8.72
21	A'	429	380	5.62
22	A'	407	360	0.09
23	A'	189	167	1.83
24	A"	3507	3103	3.06
25	A"	3480	3080	4.07
26	A"	3461	3063	0.45
27	A"	3343	2959	19.78
28	A"	1691	1497	3.94
29	A"	1435	1270	0.04
30	A"	1411	1248	0.12
31	A"	1344	1190	0.01
32	A"	1235	1093	3.76
33	A"	1034	915	0.02
34	A"	874	774	1.53
35	A"	791	700	5.47
36	A"	346	306	67.58
37	A"	238	210	0.04
38	A"	115	102	2.46
39	A"	96	85	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	-0.389	0.000
C2	0.000	0.358	0.000
C3	-1.203	-0.623	0.000
C4	-2.565	0.114	0.000
O5	2.427	0.619	0.000
H6	1.418	-1.050	0.896
H7	1.418	-1.050	-0.896
H8	-0.050	1.009	0.888
H9	-0.050	1.009	-0.888
H10	-1.141	-1.275	0.887
H11	-1.141	-1.275	-0.887
H12	-3.395	-0.607	0.000
H13	-2.662	0.752	0.891
H14	-2.662	0.752	-0.891
H15	3.263	0.026	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5555	2.5784	3.9612	1.4643	1.1148	1.1148	2.1779	2.1779	2.8021	2.8021	4.7645	4.2783	4.2783	1.9434
C2	1.5555		1.5527	2.5762	2.4413	2.1904	2.1904	1.1024	1.1024	2.1813	2.1813	3.5294	2.8342	2.8342	3.2801
C3	2.5784	1.5527		1.5485	3.8370	2.8029	2.8029	2.1873	2.1873	1.1030	1.1030	2.1920	2.1935	2.1935	4.5133
C4	3.9612	2.5762	1.5485		5.0174	4.2453	4.2453	2.8131	2.8131	2.1784	2.1784	1.0996	1.0995	1.0995	5.8285
O5	1.4643	2.4413	3.8370	5.0174		2.1461	2.1461	2.6605	2.6605	4.1362	4.1362	5.9498	5.1681	5.1681	1.0248
H6	1.1148	2.1904	2.8029	4.2453	2.1461		1.7910	2.5293	3.0951	2.5692	3.1273	4.9160	4.4604	4.8047	2.3160
H7	1.1148	2.1904	2.8029	4.2453	2.1461	1.7910		3.0951	2.5293	3.1273	2.5692	4.9160	4.8047	4.4604	2.3160
H8	2.1779	1.1024	2.1873	2.8131	2.6605	2.5293	3.0951		1.7767	2.5317	3.0924	3.8196	2.6245	3.1705	3.5683
H9	2.1779	1.1024	2.1873	2.8131	2.6605	3.0951	2.5293	1.7767		3.0924	2.5317	3.8196	3.1705	2.6245	3.5683
H10	2.8021	2.1813	1.1030	2.1784	4.1362	2.5692	3.1273	2.5317	3.0924		1.7749	2.5130	2.5342	3.0957	4.6774
H11	2.8021	2.1813	1.1030	2.1784	4.1362	3.1273	2.5692	3.0924	2.5317	1.7749		2.5130	3.0957	2.5342	4.6774
H12	4.7645	3.5294	2.1920	1.0996	5.9498	4.9160	4.9160	3.8196	3.8196	2.5130	2.5130		1.7821	1.7821	6.6882
H13	4.2783	2.8342	2.1935	1.0995	5.1681	4.4604	4.8047	2.6245	3.1705	2.5342	3.0957	1.7821		1.7810	6.0353
H14	4.2783	2.8342	2.1935	1.0995	5.1681	4.8047	4.4604	3.1705	2.6245	3.0957	2.5342	1.7821	1.7810		6.0353
H15	1.9434	3.2801	4.5133	5.8285	1.0248	2.3160	2.3160	3.5683	3.5683	4.6774	4.6774	6.6882	6.0353	6.0353

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.100	C1	C2	H8	108.855
C1	C2	H9	108.855	C1	O5	H15	101.195
C2	C1	O5	107.846	C2	C1	H6	109.108
C2	C1	H7	109.108	C2	C3	C4	112.341
C2	C3	H10	109.273	C2	C3	H11	109.273
C3	C2	H8	109.768	C3	C2	H9	109.768
C3	C4	H12	110.589	C3	C4	H13	110.724
C3	C4	H14	110.724	C4	C3	H10	109.337
C4	C3	H11	109.337	O5	C1	H6	111.920
O5	C1	H7	111.920	H6	C1	H7	106.889
H8	C2	H9	107.372	H10	C3	H11	107.141
H12	C4	H13	108.265	H12	C4	H14	108.265
H13	C4	H14	108.181

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

using model chemistry: B3PW91/STO-3G

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	-0.058
2	C	-0.142
3	C	-0.137
4	C	-0.230
5	O	-0.248
6	H	0.061
7	H	0.061
8	H	0.078
9	H	0.078
10	H	0.071
11	H	0.071
12	H	0.076
13	H	0.076
14	H	0.076
15	H	0.166

	x	y	z	Total
	0.102	-1.300	0.000	1.304
CHELPG
AIM
ESP

	x	y	z
x	4.698	0.029	0.000
y	0.029	3.385	0.000
z	0.000	0.000	3.093

<r²>	190.712
(<r²>)^1/2	13.810

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

using model chemistry: B3PW91/STO-3G

States and conformations

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