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	hartrees
Energy at 0K	-233.620482
Energy at 298.15K	-233.631651
HF Energy	-233.620482
Nuclear repulsion energy	185.338620

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3902	3713	19.82
2	A'	3151	2999	34.44
3	A'	3070	2922	50.34
4	A'	3066	2917	18.40
5	A'	3052	2904	22.86
6	A'	2994	2849	59.13
7	A'	1545	1470	3.37
8	A'	1524	1450	5.34
9	A'	1512	1439	1.16
10	A'	1505	1432	0.08
11	A'	1479	1407	7.83
12	A'	1430	1361	2.77
13	A'	1408	1340	4.01
14	A'	1323	1259	27.30
15	A'	1256	1195	43.21
16	A'	1139	1083	16.87
17	A'	1105	1051	54.08
18	A'	1084	1031	20.34
19	A'	1028	978	2.05
20	A'	921	876	14.06
21	A'	443	422	12.81
22	A'	398	379	0.11
23	A'	185	176	2.47
24	A"	3146	2994	53.68
25	A"	3121	2970	38.38
26	A"	3087	2937	5.64
27	A"	3026	2879	60.27
28	A"	1516	1442	7.18
29	A"	1336	1272	0.04
30	A"	1328	1264	1.07
31	A"	1259	1198	0.15
32	A"	1199	1140	2.38
33	A"	962	915	0.03
34	A"	820	780	1.48
35	A"	749	713	2.83
36	A"	285	271	124.92
37	A"	253	241	1.17
38	A"	116	111	2.07
39	A"	111	106	4.00

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	-0.339	0.000
C2	0.000	0.339	0.000
C3	-1.163	-0.647	0.000
C4	-2.523	0.042	0.000
O5	2.351	0.666	0.000
H6	1.443	-0.988	0.886
H7	1.443	-0.988	-0.886
H8	-0.059	0.992	0.878
H9	-0.059	0.992	-0.878
H10	-1.087	-1.303	0.876
H11	-1.087	-1.303	-0.876
H12	-3.340	-0.685	0.000
H13	-2.643	0.677	0.882
H14	-2.643	0.677	-0.882
H15	3.209	0.235	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5159	2.5379	3.8974	1.4140	1.1016	1.1016	2.1322	2.1322	2.7682	2.7682	4.7082	4.2193	4.2193	1.9400
C2	1.5159		1.5250	2.5404	2.3732	2.1516	2.1516	1.0959	1.0959	2.1551	2.1551	3.4930	2.8069	2.8069	3.2107
C3	2.5379	1.5250		1.5241	3.7512	2.7741	2.7741	2.1628	2.1628	1.0971	1.0971	2.1767	2.1731	2.1731	4.4604
C4	3.8974	2.5404	1.5241		4.9133	4.1925	4.1925	2.7828	2.7828	2.1536	2.1536	1.0930	1.0940	1.0940	5.7352
O5	1.4140	2.3732	3.7512	4.9133		2.0842	2.0842	2.5854	2.5854	4.0570	4.0570	5.8483	5.0709	5.0709	0.9606
H6	1.1016	2.1516	2.7741	4.1925	2.0842		1.7710	2.4864	3.0481	2.5496	3.0990	4.8738	4.4130	4.7538	2.3234
H7	1.1016	2.1516	2.7741	4.1925	2.0842	1.7710		3.0481	2.4864	3.0990	2.5496	4.8738	4.7538	4.4130	2.3234
H8	2.1322	1.0959	2.1628	2.7828	2.5854	2.4864	3.0481		1.7555	2.5149	3.0661	3.7874	2.6029	3.1420	3.4679
H9	2.1322	1.0959	2.1628	2.7828	2.5854	3.0481	2.4864	1.7555		3.0661	2.5149	3.7874	3.1420	2.6029	3.4679
H10	2.7682	2.1551	1.0971	2.1536	4.0570	2.5496	3.0990	2.5149	3.0661		1.7523	2.4951	2.5187	3.0718	4.6461
H11	2.7682	2.1551	1.0971	2.1536	4.0570	3.0990	2.5496	3.0661	2.5149	1.7523		2.4951	3.0718	2.5187	4.6461
H12	4.7082	3.4930	2.1767	1.0930	5.8483	4.8738	4.8738	3.7874	3.7874	2.4951	2.4951		1.7660	1.7660	6.6129
H13	4.2193	2.8069	2.1731	1.0940	5.0709	4.4130	4.7538	2.6029	3.1420	2.5187	3.0718	1.7660		1.7643	5.9347
H14	4.2193	2.8069	2.1731	1.0940	5.0709	4.7538	4.4130	3.1420	2.6029	3.0718	2.5187	1.7660	1.7643		5.9347
H15	1.9400	3.2107	4.4604	5.7352	0.9606	2.3234	2.3234	3.4679	3.4679	4.6461	4.6461	6.6129	5.9347	5.9347

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.144	C1	C2	H8	108.369
C1	C2	H9	108.369	C1	O5	H15	108.045
C2	C1	O5	108.136	C2	C1	H6	109.557
C2	C1	H7	109.557	C2	C3	C4	112.846
C2	C3	H10	109.468	C2	C3	H11	109.468
C3	C2	H8	110.141	C3	C2	H9	110.141
C3	C4	H12	111.486	C3	C4	H13	111.137
C3	C4	H14	111.137	C4	C3	H10	109.414
C4	C3	H11	109.414	O5	C1	H6	111.287
O5	C1	H7	111.287	H6	C1	H7	107.003
H8	C2	H9	106.432	H10	C3	H11	106.002
H12	C4	H13	107.708	H12	C4	H14	107.708
H13	C4	H14	107.477

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

using model chemistry: mPW1PW91/6-31G**

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	0.011
2	C	-0.245
3	C	-0.252
4	C	-0.395
5	O	-0.559
6	H	0.103
7	H	0.103
8	H	0.137
9	H	0.137
10	H	0.125
11	H	0.125
12	H	0.129
13	H	0.132
14	H	0.132
15	H	0.319

	x	y	z	Total
	0.311	-1.479	0.000	1.511
CHELPG
AIM
ESP

	x	y	z
x	8.348	0.072	0.000
y	0.072	6.640	0.000
z	0.000	0.000	6.282

<r²>	185.811
(<r²>)^1/2	13.631

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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