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	hartrees
Energy at 0K	-233.077407
Energy at 298.15K	-233.088496
HF Energy	-232.180891
Nuclear repulsion energy	183.486931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3742	3655
2	A'	3135	3063
3	A'	3056	2986
4	A'	3053	2982
5	A'	3036	2966
6	A'	2993	2924
7	A'	1576	1540
8	A'	1556	1520
9	A'	1543	1507
10	A'	1538	1503
11	A'	1495	1460
12	A'	1458	1425
13	A'	1427	1394
14	A'	1339	1308
15	A'	1270	1241
16	A'	1140	1114
17	A'	1097	1071
18	A'	1088	1063
19	A'	1032	1008
20	A'	926	905
21	A'	443	432
22	A'	402	393
23	A'	188	183
24	A"	3134	3061
25	A"	3108	3036
26	A"	3072	3001
27	A"	3029	2959
28	A"	1546	1510
29	A"	1350	1319
30	A"	1339	1308
31	A"	1276	1247
32	A"	1216	1188
33	A"	975	952
34	A"	831	812
35	A"	754	737
36	A"	293	286
37	A"	254	249
38	A"	118	115
39	A"	111	108

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	-0.363	0.000
C2	0.000	0.346	0.000
C3	-1.178	-0.646	0.000
C4	-2.541	0.070	0.000
O5	2.382	0.651	0.000
H6	1.445	-1.008	0.899
H7	1.445	-1.008	-0.899
H8	-0.056	1.002	0.891
H9	-0.056	1.002	-0.891
H10	-1.106	-1.305	0.889
H11	-1.106	-1.305	-0.889
H12	-3.376	-0.653	0.000
H13	-2.646	0.713	0.894
H14	-2.646	0.713	-0.894
H15	3.241	0.206	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5274	2.5462	3.9176	1.4447	1.1099	1.1099	2.1543	2.1543	2.7784	2.7784	4.7380	4.2367	4.2367	1.9718
C2	1.5274		1.5396	2.5557	2.4014	2.1743	2.1743	1.1074	1.1074	2.1761	2.1761	3.5210	2.8172	2.8172	3.2438
C3	2.5462	1.5396		1.5396	3.7884	2.7959	2.7959	2.1829	2.1829	1.1084	1.1084	2.1987	2.1914	2.1914	4.4997
C4	3.9176	2.5557	1.5396		4.9568	4.2255	4.2255	2.7990	2.7990	2.1768	2.1768	1.1049	1.1060	1.1060	5.7831
O5	1.4447	2.4014	3.7884	4.9568		2.1062	2.1062	2.6192	2.6192	4.0958	4.0958	5.9040	5.1074	5.1074	0.9673
H6	1.1099	2.1743	2.7959	4.2255	2.1062		1.7980	2.5080	3.0810	2.5678	3.1287	4.9172	4.4383	4.7867	2.3462
H7	1.1099	2.1743	2.7959	4.2255	2.1062	1.7980		3.0810	2.5080	3.1287	2.5678	4.9172	4.7867	4.4383	2.3462
H8	2.1543	1.1074	2.1829	2.7990	2.6192	2.5080	3.0810		1.7811	2.5337	3.0960	3.8150	2.6062	3.1584	3.5066
H9	2.1543	1.1074	2.1829	2.7990	2.6192	3.0810	2.5080	1.7811		3.0960	2.5337	3.8150	3.1584	2.6062	3.5066
H10	2.7784	2.1761	1.1084	2.1768	4.0958	2.5678	3.1287	2.5337	3.0960		1.7771	2.5239	2.5385	3.1017	4.6862
H11	2.7784	2.1761	1.1084	2.1768	4.0958	3.1287	2.5678	3.0960	2.5337	1.7771		2.5239	3.1017	2.5385	4.6862
H12	4.7380	3.5210	2.1987	1.1049	5.9040	4.9172	4.9172	3.8150	3.8150	2.5239	2.5239		1.7882	1.7882	6.6726
H13	4.2367	2.8172	2.1914	1.1060	5.1074	4.4383	4.7867	2.6062	3.1584	2.5385	3.1017	1.7882		1.7874	5.9761
H14	4.2367	2.8172	2.1914	1.1060	5.1074	4.7867	4.4383	3.1584	2.6062	3.1017	2.5385	1.7882	1.7874		5.9761
H15	1.9718	3.2438	4.4997	5.7831	0.9673	2.3462	2.3462	3.5066	3.5066	4.6862	4.6862	6.6726	5.9761	5.9761

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.243	C1	C2	H8	108.653
C1	C2	H9	108.653	C1	O5	H15	108.025
C2	C1	O5	107.764	C2	C1	H6	110.060
C2	C1	H7	110.060	C2	C3	C4	112.193
C2	C3	H10	109.452	C2	C3	H11	109.452
C3	C2	H8	110.040	C3	C2	H9	110.040
C3	C4	H12	111.426	C3	C4	H13	110.782
C3	C4	H14	110.782	C4	C3	H10	109.504
C4	C3	H11	109.504	O5	C1	H6	110.384
O5	C1	H7	110.384	H6	C1	H7	108.195
H8	C2	H9	107.059	H10	C3	H11	106.576
H12	C4	H13	107.951	H12	C4	H14	107.951
H13	C4	H14	107.807

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

using model chemistry: MP4/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: MP4/aug-cc-pVDZ

States and conformations

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