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	hartrees
Energy at 0K	-233.219930
Energy at 298.15K	-233.212096
HF Energy	-232.141453
Nuclear repulsion energy	185.601825

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4123	4123	32.65
2	A'	3253	3253	59.61
3	A'	3198	3198	43.82
4	A'	3184	3184	21.93
5	A'	3174	3174	65.44
6	A'	3151	3151	46.97
7	A'	1670	1670	3.56
8	A'	1646	1646	3.48
9	A'	1635	1635	1.87
10	A'	1627	1627	0.30
11	A'	1610	1610	8.45
12	A'	1555	1555	0.98
13	A'	1529	1529	5.05
14	A'	1435	1435	33.58
15	A'	1351	1351	77.02
16	A'	1204	1204	3.87
17	A'	1184	1184	85.70
18	A'	1129	1129	1.22
19	A'	1068	1068	1.09
20	A'	969	969	11.81
21	A'	470	470	15.16
22	A'	420	420	0.08
23	A'	200	200	3.08
24	A"	3255	3255	137.96
25	A"	3240	3240	16.30
26	A"	3199	3199	11.25
27	A"	3178	3178	58.30
28	A"	1635	1635	5.23
29	A"	1441	1441	0.00
30	A"	1437	1437	0.49
31	A"	1364	1364	1.60
32	A"	1297	1297	3.80
33	A"	1028	1028	0.34
34	A"	873	873	1.83
35	A"	792	792	0.80
36	A"	318	318	157.97
37	A"	266	266	0.64
38	A"	128	128	2.48
39	A"	118	118	5.32

Atom	x (Å)	y (Å)	z (Å)
C1	1.360	-0.330	0.000
C2	0.000	0.342	0.000
C3	-1.157	-0.658	0.000
C4	-2.526	0.023	0.000
O5	2.339	0.678	0.000
H6	1.474	-0.963	0.881
H7	1.474	-0.963	-0.881
H8	-0.063	0.990	0.873
H9	-0.063	0.990	-0.873
H10	-1.079	-1.308	0.872
H11	-1.079	-1.308	-0.872
H12	-3.329	-0.710	0.000
H13	-2.651	0.653	0.878
H14	-2.651	0.653	-0.878
H15	3.193	0.282	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5174	2.5385	3.9017	1.4055	1.0903	1.0903	2.1287	2.1287	2.7685	2.7685	4.7049	4.2221	4.2221	1.9331
C2	1.5174		1.5298	2.5458	2.3630	2.1569	2.1569	1.0885	1.0885	2.1560	2.1560	3.4918	2.8098	2.8098	3.1940
C3	2.5385	1.5298		1.5284	3.7428	2.7912	2.7912	2.1619	2.1619	1.0903	1.0903	2.1729	2.1728	2.1728	4.4511
C4	3.9017	2.5458	1.5284		4.9086	4.2123	4.2123	2.7856	2.7856	2.1503	2.1503	1.0875	1.0882	1.0882	5.7250
O5	1.4055	2.3630	3.7428	4.9086		2.0536	2.0536	2.5750	2.5750	4.0480	4.0480	5.8359	5.0666	5.0666	0.9416
H6	1.0903	2.1569	2.7912	4.2123	2.0536		1.7611	2.4856	3.0417	2.5759	3.1155	4.8899	4.4300	4.7664	2.2986
H7	1.0903	2.1569	2.7912	4.2123	2.0536	1.7611		3.0417	2.4856	3.1155	2.5759	4.8899	4.7664	4.4300	2.2986
H8	2.1287	1.0885	2.1619	2.7856	2.5750	2.4856	3.0417		1.7452	2.5124	3.0587	3.7839	2.6093	3.1422	3.4452
H9	2.1287	1.0885	2.1619	2.7856	2.5750	3.0417	2.4856	1.7452		3.0587	2.5124	3.7839	3.1422	2.6093	3.4452
H10	2.7685	2.1560	1.0903	2.1503	4.0480	2.5759	3.1155	2.5124	3.0587		1.7438	2.4866	2.5132	3.0626	4.6414
H11	2.7685	2.1560	1.0903	2.1503	4.0480	3.1155	2.5759	3.0587	2.5124	1.7438		2.4866	3.0626	2.5132	4.6414
H12	4.7049	3.4918	2.1729	1.0875	5.8359	4.8899	4.8899	3.7839	3.7839	2.4866	2.4866		1.7576	1.7576	6.5979
H13	4.2221	2.8098	2.1728	1.0882	5.0666	4.4300	4.7664	2.6093	3.1422	2.5132	3.0626	1.7576		1.7564	5.9215
H14	4.2221	2.8098	2.1728	1.0882	5.0666	4.7664	4.4300	3.1422	2.6093	3.0626	2.5132	1.7576	1.7564		5.9215
H15	1.9331	3.1940	4.4511	5.7250	0.9416	2.2986	2.2986	3.4452	3.4452	4.6414	4.6414	6.5979	5.9215	5.9215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.830	C1	C2	H8	108.426
C1	C2	H9	108.426	C1	O5	H15	109.302
C2	C1	O5	107.825	C2	C1	H6	110.542
C2	C1	H7	110.542	C2	C3	C4	112.708
C2	C3	H10	109.606	C2	C3	H11	109.606
C3	C2	H8	110.180	C3	C2	H9	110.180
C3	C4	H12	111.212	C3	C4	H13	111.160
C3	C4	H14	111.160	C4	C3	H10	109.256
C4	C3	H11	109.256	O5	C1	H6	110.105
O5	C1	H7	110.105	H6	C1	H7	107.734
H8	C2	H9	106.580	H10	C3	H11	106.198
H12	C4	H13	107.764	H12	C4	H14	107.764
H13	C4	H14	107.611

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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