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	hartrees
Energy at 0K	-232.913378
Energy at 298.15K	-232.924638
HF Energy	-232.143693
Nuclear repulsion energy	185.057920

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3587	19.26
2	A'	3179	2983	33.20
3	A'	3103	2912	38.51
4	A'	3098	2907	16.71
5	A'	3084	2894	23.63
6	A'	3046	2858	45.42
7	A'	1595	1496	2.63
8	A'	1573	1476	5.80
9	A'	1560	1464	0.94
10	A'	1555	1459	0.59
11	A'	1520	1426	7.67
12	A'	1478	1387	2.81
13	A'	1449	1360	3.61
14	A'	1359	1275	31.00
15	A'	1288	1208	46.92
16	A'	1158	1087	3.61
17	A'	1124	1054	63.08
18	A'	1111	1042	10.81
19	A'	1049	984	0.63
20	A'	940	882	12.79
21	A'	451	423	13.80
22	A'	408	383	0.10
23	A'	192	180	2.93
24	A"	3176	2980	50.86
25	A"	3153	2958	37.83
26	A"	3118	2926	6.75
27	A"	3081	2891	49.51
28	A"	1561	1465	7.09
29	A"	1367	1282	0.10
30	A"	1358	1274	1.14
31	A"	1294	1214	0.17
32	A"	1234	1158	2.61
33	A"	988	927	0.09
34	A"	842	790	1.64
35	A"	763	716	1.66
36	A"	295	277	133.18
37	A"	258	242	1.19
38	A"	120	113	1.99
39	A"	113	106	5.44

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	-0.347	0.000
C2	0.000	0.339	0.000
C3	-1.165	-0.649	0.000
C4	-2.524	0.048	0.000
O5	2.352	0.667	0.000
H6	1.446	-0.992	0.888
H7	1.446	-0.992	-0.888
H8	-0.057	0.990	0.880
H9	-0.057	0.990	-0.880
H10	-1.089	-1.303	0.878
H11	-1.089	-1.303	-0.878
H12	-3.344	-0.676	0.000
H13	-2.635	0.684	0.884
H14	-2.635	0.684	-0.884
H15	3.218	0.235	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5170	2.5361	3.8969	1.4238	1.1006	1.1006	2.1339	2.1339	2.7657	2.7657	4.7082	4.2134	4.2134	1.9536
C2	1.5170		1.5275	2.5404	2.3746	2.1561	2.1561	1.0964	1.0964	2.1571	2.1571	3.4944	2.8011	2.8011	3.2194
C3	2.5361	1.5275		1.5272	3.7552	2.7792	2.7792	2.1654	2.1654	1.0977	1.0977	2.1788	2.1728	2.1728	4.4711
C4	3.8969	2.5404	1.5272		4.9146	4.1988	4.1988	2.7828	2.7828	2.1577	2.1577	1.0941	1.0948	1.0948	5.7445
O5	1.4238	2.3746	3.7552	4.9146		2.0880	2.0880	2.5851	2.5851	4.0613	4.0613	5.8518	5.0649	5.0649	0.9678
H6	1.1006	2.1561	2.7792	4.1988	2.0880		1.7751	2.4879	3.0517	2.5545	3.1054	4.8817	4.4122	4.7546	2.3304
H7	1.1006	2.1561	2.7792	4.1988	2.0880	1.7751		3.0517	2.4879	3.1054	2.5545	4.8817	4.7546	4.4122	2.3304
H8	2.1339	1.0964	2.1654	2.7828	2.5851	2.4879	3.0517		1.7595	2.5149	3.0685	3.7882	2.5960	3.1385	3.4744
H9	2.1339	1.0964	2.1654	2.7828	2.5851	3.0517	2.4879	1.7595		3.0685	2.5149	3.7882	3.1385	2.5960	3.4744
H10	2.7657	2.1571	1.0977	2.1577	4.0613	2.5545	3.1054	2.5149	3.0685		1.7566	2.4996	2.5179	3.0735	4.6569
H11	2.7657	2.1571	1.0977	2.1577	4.0613	3.1054	2.5545	3.0685	2.5149	1.7566		2.4996	3.0735	2.5179	4.6569
H12	4.7082	3.4944	2.1788	1.0941	5.8518	4.8817	4.8817	3.7882	3.7882	2.4996	2.4996		1.7702	1.7702	6.6244
H13	4.2134	2.8011	2.1728	1.0948	5.0649	4.4122	4.7546	2.5960	3.1385	2.5179	3.0735	1.7702		1.7684	5.9364
H14	4.2134	2.8011	2.1728	1.0948	5.0649	4.7546	4.4122	3.1385	2.5960	3.0735	2.5179	1.7702	1.7684		5.9364
H15	1.9536	3.2194	4.4711	5.7445	0.9678	2.3304	2.3304	3.4744	3.4744	4.6569	4.6569	6.6244	5.9364	5.9364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.818	C1	C2	H8	108.400
C1	C2	H9	108.400	C1	O5	H15	108.019
C2	C1	O5	107.655	C2	C1	H6	109.893
C2	C1	H7	109.893	C2	C3	C4	112.536
C2	C3	H10	109.422	C2	C3	H11	109.422
C3	C2	H8	110.148	C3	C2	H9	110.148
C3	C4	H12	111.375	C3	C4	H13	110.850
C3	C4	H14	110.850	C4	C3	H10	109.488
C4	C3	H11	109.488	O5	C1	H6	110.959
O5	C1	H7	110.959	H6	C1	H7	107.490
H8	C2	H9	106.717	H10	C3	H11	106.290
H12	C4	H13	107.945	H12	C4	H14	107.945
H13	C4	H14	107.729

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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