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	hartrees
Energy at 0K	-233.044905
Energy at 298.15K	-233.056062
HF Energy	-232.181952
Nuclear repulsion energy	183.865717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3878	3741	30.42
2	A'	3120	3009	38.84
3	A'	3046	2938	44.53
4	A'	3038	2930	20.03
5	A'	3031	2923	35.02
6	A'	3011	2904	40.60
7	A'	1524	1469	2.65
8	A'	1504	1451	4.35
9	A'	1493	1440	1.00
10	A'	1485	1433	0.21
11	A'	1466	1414	6.16
12	A'	1414	1364	1.31
13	A'	1397	1347	4.02
14	A'	1315	1269	27.12
15	A'	1256	1211	28.92
16	A'	1124	1084	1.96
17	A'	1089	1050	79.42
18	A'	1085	1047	10.57
19	A'	1020	984	2.23
20	A'	913	880	8.56
21	A'	438	423	12.42
22	A'	396	382	0.07
23	A'	185	178	2.43
24	A"	3116	3005	68.83
25	A"	3098	2988	34.60
26	A"	3066	2957	3.70
27	A"	3049	2941	29.08
28	A"	1494	1441	5.78
29	A"	1321	1274	0.08
30	A"	1316	1269	0.59
31	A"	1249	1205	0.32
32	A"	1190	1148	1.30
33	A"	950	916	0.07
34	A"	811	782	0.75
35	A"	740	713	0.90
36	A"	287	276	106.73
37	A"	249	240	1.50
38	A"	114	110	1.28
39	A"	104	100	6.02

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-0.356	0.000
C2	0.000	0.346	0.000
C3	-1.175	-0.646	0.000
C4	-2.539	0.063	0.000
O5	2.376	0.651	0.000
H6	1.447	-1.001	0.896
H7	1.447	-1.001	-0.896
H8	-0.057	1.001	0.888
H9	-0.057	1.001	-0.888
H10	-1.102	-1.304	0.886
H11	-1.102	-1.304	-0.886
H12	-3.370	-0.664	0.000
H13	-2.649	0.704	0.892
H14	-2.649	0.704	-0.892
H15	3.235	0.216	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5262	2.5466	3.9168	1.4341	1.1079	1.1079	2.1510	2.1510	2.7791	2.7791	4.7348	4.2376	4.2376	1.9651
C2	1.5262		1.5371	2.5548	2.3958	2.1704	2.1704	1.1054	1.1054	2.1729	2.1729	3.5175	2.8185	2.8185	3.2378
C3	2.5466	1.5371		1.5372	3.7804	2.7935	2.7935	2.1794	2.1794	1.1064	1.1064	2.1948	2.1892	2.1892	4.4934
C4	3.9168	2.5548	1.5372		4.9504	4.2219	4.2219	2.7980	2.7980	2.1719	2.1719	1.1034	1.1043	1.1043	5.7763
O5	1.4341	2.3958	3.7804	4.9504		2.0965	2.0965	2.6142	2.6142	4.0874	4.0874	5.8943	5.1045	5.1045	0.9626
H6	1.1079	2.1704	2.7935	4.2219	2.0965		1.7923	2.5045	3.0751	2.5673	3.1255	4.9109	4.4373	4.7840	2.3414
H7	1.1079	2.1704	2.7935	4.2219	2.0965	1.7923		3.0751	2.5045	3.1255	2.5673	4.9109	4.7840	4.4373	2.3414
H8	2.1510	1.1054	2.1794	2.7980	2.6142	2.5045	3.0751		1.7762	2.5309	3.0910	3.8121	2.6090	3.1585	3.4993
H9	2.1510	1.1054	2.1794	2.7980	2.6142	3.0751	2.5045	1.7762		3.0910	2.5309	3.8121	3.1585	2.6090	3.4993
H10	2.7791	2.1729	1.1064	2.1719	4.0874	2.5673	3.1255	2.5309	3.0910		1.7728	2.5171	2.5350	3.0966	4.6808
H11	2.7791	2.1729	1.1064	2.1719	4.0874	3.1255	2.5673	3.0910	2.5309	1.7728		2.5171	3.0966	2.5350	4.6808
H12	4.7348	3.5175	2.1948	1.1034	5.8943	4.9109	4.9109	3.8121	3.8121	2.5171	2.5171		1.7849	1.7849	6.6631
H13	4.2376	2.8185	2.1892	1.1043	5.1045	4.4373	4.7840	2.6090	3.1585	2.5350	3.0966	1.7849		1.7841	5.9718
H14	4.2376	2.8185	2.1892	1.1043	5.1045	4.7840	4.4373	3.1585	2.6090	3.0966	2.5350	1.7849	1.7841		5.9718
H15	1.9651	3.2378	4.4934	5.7763	0.9626	2.3414	2.3414	3.4993	3.4993	4.6808	4.6808	6.6631	5.9718	5.9718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.469	C1	C2	H8	108.589
C1	C2	H9	108.589	C1	O5	H15	108.555
C2	C1	O5	108.018	C2	C1	H6	109.953
C2	C1	H7	109.953	C2	C3	C4	112.406
C2	C3	H10	109.483	C2	C3	H11	109.483
C3	C2	H8	110.051	C3	C2	H9	110.051
C3	C4	H12	111.385	C3	C4	H13	110.877
C3	C4	H14	110.877	C4	C3	H10	109.408
C4	C3	H11	109.408	O5	C1	H6	110.470
O5	C1	H7	110.470	H6	C1	H7	107.980
H8	C2	H9	106.919	H10	C3	H11	106.477
H12	C4	H13	107.897	H12	C4	H14	107.897
H13	C4	H14	107.758

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

using model chemistry: CCD/aug-cc-pVDZ

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

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

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