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	hartrees
Energy at 0K	-233.736536
Energy at 298.15K	-233.747686
HF Energy	-233.736536
Nuclear repulsion energy	184.591918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3840	3713	21.96
2	A'	3087	2985	44.79
3	A'	3025	2924	62.41
4	A'	3020	2920	16.95
5	A'	3005	2905	25.66
6	A'	2958	2860	57.19
7	A'	1528	1478	2.45
8	A'	1512	1461	6.05
9	A'	1499	1450	0.68
10	A'	1493	1443	0.16
11	A'	1462	1414	4.38
12	A'	1415	1368	2.91
13	A'	1395	1349	3.45
14	A'	1321	1277	18.92
15	A'	1251	1209	45.53
16	A'	1116	1079	0.64
17	A'	1063	1027	8.17
18	A'	1057	1022	84.43
19	A'	1000	967	0.35
20	A'	907	876	14.14
21	A'	440	425	13.06
22	A'	395	382	0.14
23	A'	186	180	2.42
24	A"	3084	2982	79.68
25	A"	3063	2962	37.50
26	A"	3027	2926	5.64
27	A"	2984	2885	51.85
28	A"	1502	1452	7.67
29	A"	1329	1285	0.08
30	A"	1321	1277	0.75
31	A"	1250	1208	0.11
32	A"	1188	1148	2.08
33	A"	959	927	0.11
34	A"	823	795	1.10
35	A"	751	726	2.26
36	A"	280	271	116.85
37	A"	249	240	0.79
38	A"	115	111	0.81
39	A"	110	106	4.83

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	-0.338	0.000
C2	0.000	0.336	0.000
C3	-1.168	-0.655	0.000
C4	-2.536	0.032	0.000
O5	2.360	0.683	0.000
H6	1.460	-0.980	0.888
H7	1.460	-0.980	-0.888
H8	-0.061	0.988	0.878
H9	-0.061	0.988	-0.878
H10	-1.091	-1.310	0.877
H11	-1.091	-1.310	-0.877
H12	-3.350	-0.699	0.000
H13	-2.659	0.666	0.883
H14	-2.659	0.666	-0.883
H15	3.222	0.259	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5205	2.5505	3.9167	1.4274	1.1003	1.1003	2.1349	2.1349	2.7807	2.7807	4.7264	4.2385	4.2385	1.9530
C2	1.5205		1.5321	2.5547	2.3853	2.1571	2.1571	1.0957	1.0957	2.1606	2.1606	3.5061	2.8213	2.8213	3.2233
C3	2.5505	1.5321		1.5314	3.7732	2.7927	2.7927	2.1677	2.1677	1.0968	1.0968	2.1824	2.1797	2.1797	4.4844
C4	3.9167	2.5547	1.5314		4.9395	4.2170	4.2170	2.7956	2.7956	2.1585	2.1585	1.0933	1.0942	1.0942	5.7633
O5	1.4274	2.3853	3.7732	4.9395		2.0897	2.0897	2.5932	2.5932	4.0802	4.0802	5.8746	5.0962	5.0962	0.9613
H6	1.1003	2.1571	2.7927	4.2170	2.0897		1.7763	2.4876	3.0510	2.5717	3.1189	4.8990	4.4361	4.7765	2.3304
H7	1.1003	2.1571	2.7927	4.2170	2.0897	1.7763		3.0510	2.4876	3.1189	2.5717	4.8990	4.7765	4.4361	2.3304
H8	2.1349	1.0957	2.1677	2.7956	2.5932	2.4876	3.0510		1.7567	2.5186	3.0697	3.7995	2.6183	3.1554	3.4761
H9	2.1349	1.0957	2.1677	2.7956	2.5932	3.0510	2.4876	1.7567		3.0697	2.5186	3.7995	3.1554	2.6183	3.4761
H10	2.7807	2.1606	1.0968	2.1585	4.0802	2.5717	3.1189	2.5186	3.0697		1.7532	2.4991	2.5235	3.0762	4.6724
H11	2.7807	2.1606	1.0968	2.1585	4.0802	3.1189	2.5717	3.0697	2.5186	1.7532		2.4991	3.0762	2.5235	4.6724
H12	4.7264	3.5061	2.1824	1.0933	5.8746	4.8990	4.8990	3.7995	3.7995	2.4991	2.4991		1.7666	1.7666	6.6416
H13	4.2385	2.8213	2.1797	1.0942	5.0962	4.4361	4.7765	2.6183	3.1554	2.5235	3.0762	1.7666		1.7654	5.9614
H14	4.2385	2.8213	2.1797	1.0942	5.0962	4.7765	4.4361	3.1554	2.6183	3.0762	2.5235	1.7666	1.7654		5.9614
H15	1.9530	3.2233	4.4844	5.7633	0.9613	2.3304	2.3304	3.4761	3.4761	4.6724	4.6724	6.6416	5.9614	5.9614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.339	C1	C2	H8	108.285
C1	C2	H9	108.285	C1	O5	H15	108.101
C2	C1	O5	107.983	C2	C1	H6	109.748
C2	C1	H7	109.748	C2	C3	C4	113.008
C2	C3	H10	109.431	C2	C3	H11	109.431
C3	C2	H8	110.053	C3	C2	H9	110.053
C3	C4	H12	111.406	C3	C4	H13	111.137
C3	C4	H14	111.137	C4	C3	H10	109.313
C4	C3	H11	109.313	O5	C1	H6	110.861
O5	C1	H7	110.861	H6	C1	H7	107.641
H8	C2	H9	106.580	H10	C3	H11	106.112
H12	C4	H13	107.716	H12	C4	H14	107.716
H13	C4	H14	107.546

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

using model chemistry: B3LYP/6-311G**

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	0.013
2	C	-0.228
3	C	-0.237
4	C	-0.289
5	O	-0.405
6	H	0.084
7	H	0.084
8	H	0.112
9	H	0.112
10	H	0.103
11	H	0.103
12	H	0.106
13	H	0.104
14	H	0.104
15	H	0.234

	x	y	z	Total
	0.321	-1.525	0.000	1.559
CHELPG
AIM
ESP

	x	y	z
x	9.127	0.045	0.000
y	0.045	7.234	0.000
z	0.000	0.000	6.727

<r²>	188.003
(<r²>)^1/2	13.711

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

using model chemistry: B3LYP/6-311G**

States and conformations

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