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	hartrees
Energy at 0K	-233.450949
Energy at 298.15K	-233.443020
HF Energy	-233.661082
Nuclear repulsion energy	184.413103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3604	9.52
2	A'	3113	2990	42.43
3	A'	3045	2925	53.29
4	A'	3041	2920	20.32
5	A'	3024	2904	26.33
6	A'	2974	2856	57.42
7	A'	1558	1496	2.99
8	A'	1540	1479	4.42
9	A'	1527	1466	0.55
10	A'	1519	1459	0.24
11	A'	1481	1423	9.78
12	A'	1442	1385	1.52
13	A'	1414	1358	3.84
14	A'	1334	1281	18.53
15	A'	1259	1209	50.90
16	A'	1127	1082	1.65
17	A'	1078	1035	59.65
18	A'	1067	1024	28.45
19	A'	1009	969	0.91
20	A'	914	877	13.44
21	A'	440	423	12.83
22	A'	396	380	0.12
23	A'	187	179	2.42
24	A"	3110	2986	69.70
25	A"	3085	2963	42.74
26	A"	3049	2928	7.09
27	A"	2999	2880	61.76
28	A"	1530	1469	5.91
29	A"	1342	1289	0.02
30	A"	1331	1278	1.04
31	A"	1262	1212	0.10
32	A"	1201	1153	2.32
33	A"	967	928	0.08
34	A"	825	792	1.44
35	A"	753	724	1.97
36	A"	289	278	122.36
37	A"	253	243	1.06
38	A"	116	112	2.49
39	A"	113	108	3.80

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	-0.341	0.000
C2	0.000	0.339	0.000
C3	-1.170	-0.652	0.000
C4	-2.537	0.039	0.000
O5	2.362	0.675	0.000
H6	1.457	-0.989	0.888
H7	1.457	-0.989	-0.888
H8	-0.060	0.994	0.880
H9	-0.060	0.994	-0.880
H10	-1.093	-1.309	0.879
H11	-1.093	-1.309	-0.879
H12	-3.354	-0.692	0.000
H13	-2.659	0.676	0.885
H14	-2.659	0.676	-0.885
H15	3.228	0.240	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5230	2.5515	3.9183	1.4251	1.1033	1.1033	2.1401	2.1401	2.7825	2.7825	4.7297	4.2411	4.2411	1.9535
C2	1.5230		1.5332	2.5548	2.3862	2.1618	2.1618	1.0982	1.0982	2.1641	2.1641	3.5087	2.8220	2.8220	3.2297
C3	2.5515	1.5332		1.5322	3.7732	2.7925	2.7925	2.1709	2.1709	1.0994	1.0994	2.1846	2.1824	2.1824	4.4873
C4	3.9183	2.5548	1.5322		4.9406	4.2182	4.2182	2.7963	2.7963	2.1615	2.1615	1.0959	1.0968	1.0968	5.7687
O5	1.4251	2.3862	3.7732	4.9406		2.0923	2.0923	2.5973	2.5973	4.0805	4.0805	5.8774	5.0983	5.0983	0.9690
H6	1.1033	2.1618	2.7925	4.2182	2.0923		1.7756	2.4963	3.0588	2.5700	3.1184	4.9006	4.4390	4.7798	2.3316
H7	1.1033	2.1618	2.7925	4.2182	2.0923	1.7756		3.0588	2.4963	3.1184	2.5700	4.9006	4.7798	4.4390	2.3316
H8	2.1401	1.0982	2.1709	2.7963	2.5973	2.4963	3.0588		1.7598	2.5235	3.0758	3.8028	2.6175	3.1567	3.4868
H9	2.1401	1.0982	2.1709	2.7963	2.5973	3.0588	2.4963	1.7598		3.0758	2.5235	3.8028	3.1567	2.6175	3.4868
H10	2.7825	2.1641	1.0994	2.1615	4.0805	2.5700	3.1184	2.5235	3.0758		1.7570	2.5024	2.5275	3.0817	4.6740
H11	2.7825	2.1641	1.0994	2.1615	4.0805	3.1184	2.5700	3.0758	2.5235	1.7570		2.5024	3.0817	2.5275	4.6740
H12	4.7297	3.5087	2.1846	1.0959	5.8774	4.9006	4.9006	3.8028	3.8028	2.5024	2.5024		1.7709	1.7709	6.6476
H13	4.2411	2.8220	2.1824	1.0968	5.0983	4.4390	4.7798	2.6175	3.1567	2.5275	3.0817	1.7709		1.7692	5.9688
H14	4.2411	2.8220	2.1824	1.0968	5.0983	4.7798	4.4390	3.1567	2.6175	3.0817	2.5275	1.7709	1.7692		5.9688
H15	1.9535	3.2297	4.4873	5.7687	0.9690	2.3316	2.3316	3.4868	3.4868	4.6740	4.6740	6.6476	5.9688	5.9688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.039	C1	C2	H8	108.435
C1	C2	H9	108.435	C1	O5	H15	107.489
C2	C1	O5	107.789	C2	C1	H6	109.822
C2	C1	H7	109.822	C2	C3	C4	112.890
C2	C3	H10	109.481	C2	C3	H11	109.481
C3	C2	H8	110.084	C3	C2	H9	110.084
C3	C4	H12	111.344	C3	C4	H13	111.145
C3	C4	H14	111.145	C4	C3	H10	109.332
C4	C3	H11	109.332	O5	C1	H6	111.031
O5	C1	H7	111.031	H6	C1	H7	107.353
H8	C2	H9	106.533	H10	C3	H11	106.099
H12	C4	H13	107.744	H12	C4	H14	107.744
H13	C4	H14	107.540

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

using model chemistry: G3B3

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	-0.028
2	C	-0.253
3	C	-0.256
4	C	-0.440
5	O	-0.620
6	H	0.114
7	H	0.114
8	H	0.143
9	H	0.143
10	H	0.131
11	H	0.131
12	H	0.142
13	H	0.144
14	H	0.144
15	H	0.390

	x	y	z	Total
	0.304	-1.493	0.000	1.524
CHELPG
AIM
ESP

<r²>	187.800
(<r²>)^1/2	13.704

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

using model chemistry: G3B3

States and conformations

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