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	hartrees
Energy at 0K	-232.932580
Energy at 298.15K	-232.943832
HF Energy	-232.164372
Nuclear repulsion energy	185.376786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3895	3647	20.27
2	A'	3222	3017	30.83
3	A'	3131	2932	38.54
4	A'	3125	2927	19.48
5	A'	3114	2916	19.63
6	A'	3067	2873	50.16
7	A'	1590	1489	2.98
8	A'	1568	1469	3.73
9	A'	1555	1456	1.00
10	A'	1547	1449	0.15
11	A'	1504	1408	11.42
12	A'	1467	1373	1.52
13	A'	1436	1344	1.82
14	A'	1342	1256	17.61
15	A'	1273	1192	46.43
16	A'	1151	1078	1.14
17	A'	1111	1040	5.15
18	A'	1100	1030	81.08
19	A'	1045	978	0.39
20	A'	937	877	12.55
21	A'	447	418	13.41
22	A'	404	379	0.10
23	A'	189	177	2.70
24	A"	3220	3016	44.31
25	A"	3193	2991	37.93
26	A"	3162	2961	6.44
27	A"	3114	2916	51.81
28	A"	1560	1461	5.54
29	A"	1364	1278	0.12
30	A"	1354	1268	1.22
31	A"	1288	1206	0.13
32	A"	1227	1149	2.35
33	A"	982	919	0.15
34	A"	837	784	1.49
35	A"	762	714	1.24
36	A"	289	271	124.29
37	A"	262	246	2.17
38	A"	120	112	1.47
39	A"	111	104	5.57

Atom	x (Å)	y (Å)	z (Å)
C1	1.350	-0.349	0.000
C2	0.000	0.337	0.000
C3	-1.165	-0.648	0.000
C4	-2.520	0.051	0.000
O5	2.351	0.667	0.000
H6	1.439	-0.993	0.884
H7	1.439	-0.993	-0.884
H8	-0.057	0.985	0.877
H9	-0.057	0.985	-0.877
H10	-1.090	-1.298	0.875
H11	-1.090	-1.298	-0.875
H12	-3.338	-0.668	0.000
H13	-2.629	0.684	0.881
H14	-2.629	0.684	-0.881
H15	3.210	0.230	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5148	2.5328	3.8910	1.4263	1.0968	1.0968	2.1284	2.1284	2.7605	2.7605	4.6994	4.2042	4.2042	1.9477
C2	1.5148		1.5251	2.5362	2.3739	2.1496	2.1496	1.0921	1.0921	2.1512	2.1512	3.4863	2.7938	2.7938	3.2117
C3	2.5328	1.5251		1.5246	3.7534	2.7717	2.7717	2.1592	2.1592	1.0932	1.0932	2.1735	2.1659	2.1659	4.4619
C4	3.8910	2.5362	1.5246		4.9096	4.1889	4.1889	2.7765	2.7765	2.1522	2.1522	1.0894	1.0899	1.0899	5.7327
O5	1.4263	2.3739	3.7534	4.9096		2.0896	2.0896	2.5821	2.5821	4.0578	4.0578	5.8436	5.0567	5.0567	0.9640
H6	1.0968	2.1496	2.7717	4.1889	2.0896		1.7680	2.4798	3.0416	2.5476	3.0960	4.8696	4.3999	4.7406	2.3260
H7	1.0968	2.1496	2.7717	4.1889	2.0896	1.7680		3.0416	2.4798	3.0960	2.5476	4.8696	4.7406	4.3999	2.3260
H8	2.1284	1.0921	2.1592	2.7765	2.5821	2.4798	3.0416		1.7545	2.5060	3.0580	3.7776	2.5893	3.1296	3.4657
H9	2.1284	1.0921	2.1592	2.7765	2.5821	3.0416	2.4798	1.7545		3.0580	2.5060	3.7776	3.1296	2.5893	3.4657
H10	2.7605	2.1512	1.0932	2.1522	4.0578	2.5476	3.0960	2.5060	3.0580		1.7506	2.4938	2.5095	3.0627	4.6463
H11	2.7605	2.1512	1.0932	2.1522	4.0578	3.0960	2.5476	3.0580	2.5060	1.7506		2.4938	3.0627	2.5095	4.6463
H12	4.6994	3.4863	2.1735	1.0894	5.8436	4.8696	4.8696	3.7776	3.7776	2.4938	2.4938		1.7628	1.7628	6.6094
H13	4.2042	2.7938	2.1659	1.0899	5.0567	4.3999	4.7406	2.5893	3.1296	2.5095	3.0627	1.7628		1.7611	5.9219
H14	4.2042	2.7938	2.1659	1.0899	5.0567	4.7406	4.3999	3.1296	2.5893	3.0627	2.5095	1.7628	1.7611		5.9219
H15	1.9477	3.2117	4.4619	5.7327	0.9640	2.3260	2.3260	3.4657	3.4657	4.6463	4.6463	6.6094	5.9219	5.9219

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.853	C1	C2	H8	108.375
C1	C2	H9	108.375	C1	O5	H15	107.572
C2	C1	O5	107.600	C2	C1	H6	109.760
C2	C1	H7	109.760	C2	C3	C4	112.528
C2	C3	H10	109.375	C2	C3	H11	109.375
C3	C2	H8	110.076	C3	C2	H9	110.076
C3	C4	H12	111.420	C3	C4	H13	110.773
C3	C4	H14	110.773	C4	C3	H10	109.496
C4	C3	H11	109.496	O5	C1	H6	111.158
O5	C1	H7	111.158	H6	C1	H7	107.409
H8	C2	H9	106.886	H10	C3	H11	106.382
H12	C4	H13	107.975	H12	C4	H14	107.975
H13	C4	H14	107.782

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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