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	hartrees
Energy at 0K	-232.518842
Energy at 298.15K	-232.529872
HF Energy	-232.518842
Nuclear repulsion energy	186.605102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3713	32.83
2	A'	3049	3016	20.74
3	A'	2963	2930	31.97
4	A'	2954	2922	36.60
5	A'	2940	2908	6.98
6	A'	2873	2842	59.51
7	A'	1450	1434	4.94
8	A'	1433	1417	8.86
9	A'	1418	1403	1.32
10	A'	1411	1396	0.11
11	A'	1399	1384	3.19
12	A'	1345	1330	6.97
13	A'	1335	1320	4.11
14	A'	1253	1240	37.32
15	A'	1202	1189	21.02
16	A'	1113	1101	34.96
17	A'	1088	1076	14.01
18	A'	1061	1049	54.19
19	A'	1023	1012	4.26
20	A'	894	884	13.70
21	A'	436	431	11.92
22	A'	391	387	0.12
23	A'	175	173	2.06
24	A"	3035	3002	29.13
25	A"	3002	2969	32.11
26	A"	2970	2938	1.73
27	A"	2901	2869	43.50
28	A"	1420	1404	10.94
29	A"	1265	1251	0.11
30	A"	1255	1241	1.37
31	A"	1193	1180	0.00
32	A"	1139	1126	1.59
33	A"	916	906	0.01
34	A"	783	775	0.82
35	A"	724	716	4.31
36	A"	270	267	111.40
37	A"	245	243	1.58
38	A"	113	111	3.13
39	A"	108	107	2.18

Atom	x (Å)	y (Å)	z (Å)
C1	1.329	-0.349	0.000
C2	0.000	0.337	0.000
C3	-1.155	-0.628	0.000
C4	-2.490	0.069	0.000
O5	2.335	0.631	0.000
H6	1.399	-1.007	0.892
H7	1.399	-1.007	-0.892
H8	-0.056	0.998	0.882
H9	-0.056	0.998	-0.882
H10	-1.077	-1.291	0.880
H11	-1.077	-1.291	-0.880
H12	-3.328	-0.641	0.000
H13	-2.597	0.713	0.886
H14	-2.597	0.713	-0.886
H15	3.201	0.194	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4962	2.4997	3.8416	1.4046	1.1101	1.1101	2.1247	2.1247	2.7295	2.7295	4.6668	4.1632	4.1632	1.9489
C2	1.4962		1.5053	2.5040	2.3535	2.1356	2.1356	1.1038	1.1038	2.1413	2.1413	3.4692	2.7699	2.7699	3.2040
C3	2.4997	1.5053		1.5056	3.7101	2.7318	2.7318	2.1519	2.1519	1.1043	1.1043	2.1737	2.1598	2.1598	4.4326
C4	3.8416	2.5040	1.5056		4.8573	4.1323	4.1323	2.7501	2.7501	2.1489	2.1489	1.0988	1.1007	1.1007	5.6917
O5	1.4046	2.3535	3.7101	4.8573		2.0865	2.0865	2.5753	2.5753	4.0137	4.0137	5.8046	5.0121	5.0121	0.9696
H6	1.1101	2.1356	2.7318	4.1323	2.0865		1.7833	2.4779	3.0475	2.4926	3.0579	4.8251	4.3513	4.7003	2.3416
H7	1.1101	2.1356	2.7318	4.1323	2.0865	1.7833		3.0475	2.4779	3.0579	2.4926	4.8251	4.7003	4.3513	2.3416
H8	2.1247	1.1038	2.1519	2.7501	2.5753	2.4779	3.0475		1.7648	2.5064	3.0639	3.7646	2.5570	3.1087	3.4690
H9	2.1247	1.1038	2.1519	2.7501	2.5753	3.0475	2.4779	1.7648		3.0639	2.5064	3.7646	3.1087	2.5570	3.4690
H10	2.7295	2.1413	1.1043	2.1489	4.0137	2.4926	3.0579	2.5064	3.0639		1.7597	2.5032	2.5157	3.0734	4.6129
H11	2.7295	2.1413	1.1043	2.1489	4.0137	3.0579	2.4926	3.0639	2.5064	1.7597		2.5032	3.0734	2.5157	4.6129
H12	4.6668	3.4692	2.1737	1.0988	5.8046	4.8251	4.8251	3.7646	3.7646	2.5032	2.5032		1.7755	1.7755	6.5824
H13	4.1632	2.7699	2.1598	1.1007	5.0121	4.3513	4.7003	2.5570	3.1087	2.5157	3.0734	1.7755		1.7712	5.8884
H14	4.1632	2.7699	2.1598	1.1007	5.0121	4.7003	4.3513	3.1087	2.5570	3.0734	2.5157	1.7755	1.7712		5.8884
H15	1.9489	3.2040	4.4326	5.6917	0.9696	2.3416	2.3416	3.4690	3.4690	4.6129	4.6129	6.5824	5.8884	5.8884

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.776	C1	C2	H8	108.670
C1	C2	H9	108.670	C1	O5	H15	108.964
C2	C1	O5	108.412	C2	C1	H6	109.150
C2	C1	H7	109.150	C2	C3	C4	112.531
C2	C3	H10	109.321	C2	C3	H11	109.321
C3	C2	H8	110.174	C3	C2	H9	110.174
C3	C4	H12	112.209	C3	C4	H13	110.976
C3	C4	H14	110.976	C4	C3	H10	109.894
C4	C3	H11	109.894	O5	C1	H6	111.607
O5	C1	H7	111.607	H6	C1	H7	106.867
H8	C2	H9	106.142	H10	C3	H11	105.645
H12	C4	H13	107.658	H12	C4	H14	107.658
H13	C4	H14	107.142

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

using model chemistry: LSDA/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	-0.041
2	C	-0.208
3	C	-0.223
4	C	-0.353
5	O	-0.289
6	H	0.064
7	H	0.064
8	H	0.116
9	H	0.116
10	H	0.108
11	H	0.108
12	H	0.118
13	H	0.113
14	H	0.113
15	H	0.196

	x	y	z	Total
	0.343	-1.386	0.000	1.428
CHELPG
AIM
ESP

	x	y	z
x	10.027	-0.006	0.000
y	-0.006	8.018	0.000
z	0.000	0.000	7.408

<r²>	183.031
(<r²>)^1/2	13.529

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

using model chemistry: LSDA/cc-pVTZ

States and conformations

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