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	hartrees
Energy at 0K	-232.971650
Energy at 298.15K	-232.982762
HF Energy	-232.170573
Nuclear repulsion energy	185.338160

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3879	3643	30.83
2	A'	3214	3018	32.65
3	A'	3124	2934	42.28
4	A'	3117	2927	25.18
5	A'	3107	2918	27.55
6	A'	3079	2892	48.39
7	A'	1575	1479	2.69
8	A'	1554	1460	6.37
9	A'	1542	1448	1.24
10	A'	1537	1443	0.15
11	A'	1484	1394	13.96
12	A'	1459	1370	3.17
13	A'	1427	1340	0.32
14	A'	1331	1250	10.08
15	A'	1259	1182	40.19
16	A'	1142	1073	0.61
17	A'	1106	1039	0.64
18	A'	1085	1019	99.20
19	A'	1034	971	2.16
20	A'	934	877	13.02
21	A'	445	418	14.83
22	A'	404	379	0.10
23	A'	188	176	3.09
24	A"	3212	3017	48.00
25	A"	3189	2995	37.60
26	A"	3155	2963	6.34
27	A"	3131	2940	34.19
28	A"	1547	1453	8.11
29	A"	1351	1269	0.23
30	A"	1343	1261	1.73
31	A"	1279	1201	0.11
32	A"	1216	1142	1.54
33	A"	976	917	0.06
34	A"	835	784	0.89
35	A"	761	714	0.94
36	A"	256	241	4.61
37	A"	229	215	124.41
38	A"	111	105	1.85
39	A"	97	91	13.50

Atom	x (Å)	y (Å)	z (Å)
C1	1.343	-0.358	0.000
C2	0.000	0.338	0.000
C3	-1.169	-0.641	0.000
C4	-2.519	0.065	0.000
O5	2.359	0.651	0.000
H6	1.435	-0.994	0.886
H7	1.435	-0.994	-0.886
H8	-0.055	0.984	0.878
H9	-0.055	0.984	-0.878
H10	-1.098	-1.290	0.876
H11	-1.098	-1.290	-0.876
H12	-3.342	-0.649	0.000
H13	-2.624	0.698	0.880
H14	-2.624	0.698	-0.880
H15	3.223	0.222	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5128	2.5279	3.8857	1.4320	1.0944	1.0944	2.1277	2.1277	2.7558	2.7558	4.6939	4.1986	4.1986	1.9670
C2	1.5128		1.5243	2.5340	2.3796	2.1486	2.1486	1.0916	1.0916	2.1499	2.1499	3.4842	2.7908	2.7908	3.2250
C3	2.5279	1.5243		1.5240	3.7568	2.7726	2.7726	2.1568	2.1568	1.0927	1.0927	2.1729	2.1646	2.1646	4.4755
C4	3.8857	2.5340	1.5240		4.9133	4.1882	4.1882	2.7729	2.7729	2.1506	2.1506	1.0889	1.0895	1.0895	5.7444
O5	1.4320	2.3796	3.7568	4.9133		2.0848	2.0848	2.5899	2.5899	4.0601	4.0601	5.8468	5.0599	5.0599	0.9650
H6	1.0944	2.1486	2.7726	4.1882	2.0848		1.7721	2.4761	3.0402	2.5496	3.0992	4.8700	4.3970	4.7386	2.3368
H7	1.0944	2.1486	2.7726	4.1882	2.0848	1.7721		3.0402	2.4761	3.0992	2.5496	4.8700	4.7386	4.3970	2.3368
H8	2.1277	1.0916	2.1568	2.7729	2.5899	2.4761	3.0402		1.7560	2.5019	3.0554	3.7735	2.5846	3.1260	3.4779
H9	2.1277	1.0916	2.1568	2.7729	2.5899	3.0402	2.4761	1.7560		3.0554	2.5019	3.7735	3.1260	2.5846	3.4779
H10	2.7558	2.1499	1.0927	2.1506	4.0601	2.5496	3.0992	2.5019	3.0554		1.7518	2.4928	2.5066	3.0607	4.6605
H11	2.7558	2.1499	1.0927	2.1506	4.0601	3.0992	2.5496	3.0554	2.5019	1.7518		2.4928	3.0607	2.5066	4.6605
H12	4.6939	3.4842	2.1729	1.0889	5.8468	4.8700	4.8700	3.7735	3.7735	2.4928	2.4928		1.7622	1.7622	6.6219
H13	4.1986	2.7908	2.1646	1.0895	5.0599	4.3970	4.7386	2.5846	3.1260	2.5066	3.0607	1.7622		1.7608	5.9316
H14	4.1986	2.7908	2.1646	1.0895	5.0599	4.7386	4.3970	3.1260	2.5846	3.0607	2.5066	1.7622	1.7608		5.9316
H15	1.9670	3.2250	4.4755	5.7444	0.9650	2.3368	2.3368	3.4779	3.4779	4.6605	4.6605	6.6219	5.9316	5.9316

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.677	C1	C2	H8	108.480
C1	C2	H9	108.480	C1	O5	H15	108.721
C2	C1	O5	107.782	C2	C1	H6	109.959
C2	C1	H7	109.959	C2	C3	C4	112.468
C2	C3	H10	109.370	C2	C3	H11	109.370
C3	C2	H8	109.971	C3	C2	H9	109.971
C3	C4	H12	111.440	C3	C4	H13	110.738
C3	C4	H14	110.738	C4	C3	H10	109.447
C4	C3	H11	109.447	O5	C1	H6	110.509
O5	C1	H7	110.509	H6	C1	H7	108.126
H8	C2	H9	107.086	H10	C3	H11	106.566
H12	C4	H13	107.986	H12	C4	H14	107.986
H13	C4	H14	107.816

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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