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	hartrees
Energy at 0K	-233.129977
Energy at 298.15K	-233.140970
HF Energy	-232.231460
Nuclear repulsion energy	184.821879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3838	3696
2	A'	3126	3010
3	A'	3053	2939
4	A'	3043	2931
5	A'	3035	2923
6	A'	3004	2892
7	A'	1547	1490
8	A'	1524	1467
9	A'	1512	1456
10	A'	1506	1450
11	A'	1481	1426
12	A'	1433	1380
13	A'	1416	1364
14	A'	1324	1275
15	A'	1263	1216
16	A'	1128	1087
17	A'	1081	1041
18	A'	1069	1029
19	A'	1012	975
20	A'	915	881
21	A'	437	421
22	A'	397	382
23	A'	183	176
24	A"	3124	3008
25	A"	3107	2992
26	A"	3071	2957
27	A"	3043	2930
28	A"	1513	1457
29	A"	1331	1282
30	A"	1324	1275
31	A"	1264	1217
32	A"	1206	1162
33	A"	964	928
34	A"	831	800
35	A"	759	731
36	A"	243	234
37	A"	199	192
38	A"	106	102
39	A"	85	82

Atom	x (Å)	y (Å)	z (Å)
C1	1.346	-0.357	0.000
C2	0.000	0.345	0.000
C3	-1.171	-0.639	0.000
C4	-2.528	0.068	0.000
O5	2.371	0.643	0.000
H6	1.427	-0.997	0.890
H7	1.427	-0.997	-0.890
H8	-0.058	0.990	0.884
H9	-0.058	0.990	-0.884
H10	-1.098	-1.289	0.881
H11	-1.098	-1.289	-0.881
H12	-3.351	-0.651	0.000
H13	-2.632	0.703	0.885
H14	-2.632	0.703	-0.885
H15	3.218	0.182	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5178	2.5321	3.8965	1.4329	1.0992	1.0992	2.1369	2.1369	2.7592	2.7592	4.7062	4.2110	4.2110	1.9481
C2	1.5178		1.5294	2.5428	2.3901	2.1518	2.1518	1.0957	1.0957	2.1564	2.1564	3.4963	2.8002	2.8002	3.2218
C3	2.5321	1.5294		1.5300	3.7671	2.7694	2.7694	2.1619	2.1619	1.0968	1.0968	2.1806	2.1729	2.1729	4.4645
C4	3.8965	2.5428	1.5300		4.9327	4.1913	4.1913	2.7804	2.7804	2.1590	2.1590	1.0935	1.0943	1.0943	5.7464
O5	1.4329	2.3901	3.7671	4.9327		2.0914	2.0914	2.6083	2.6083	4.0674	4.0674	5.8674	5.0819	5.0819	0.9639
H6	1.0992	2.1518	2.7694	4.1913	2.0914		1.7800	2.4809	3.0497	2.5417	3.0976	4.8729	4.4013	4.7457	2.3211
H7	1.0992	2.1518	2.7694	4.1913	2.0914	1.7800		3.0497	2.4809	3.0976	2.5417	4.8729	4.7457	4.4013	2.3211
H8	2.1369	1.0957	2.1619	2.7804	2.6083	2.4809	3.0497		1.7673	2.5052	3.0640	3.7844	2.5905	3.1366	3.4877
H9	2.1369	1.0957	2.1619	2.7804	2.6083	3.0497	2.4809	1.7673		3.0640	2.5052	3.7844	3.1366	2.5905	3.4877
H10	2.7592	2.1564	1.0968	2.1590	4.0674	2.5417	3.0976	2.5052	3.0640		1.7611	2.5022	2.5148	3.0726	4.6434
H11	2.7592	2.1564	1.0968	2.1590	4.0674	3.0976	2.5417	3.0640	2.5052	1.7611		2.5022	3.0726	2.5148	4.6434
H12	4.7062	3.4963	2.1806	1.0935	5.8674	4.8729	4.8729	3.7844	3.7844	2.5022	2.5022		1.7705	1.7705	6.6216
H13	4.2110	2.8002	2.1729	1.0943	5.0819	4.4013	4.7457	2.5905	3.1366	2.5148	3.0726	1.7705		1.7698	5.9396
H14	4.2110	2.8002	2.1729	1.0943	5.0819	4.7457	4.4013	3.1366	2.5905	3.0726	2.5148	1.7705	1.7698		5.9396
H15	1.9481	3.2218	4.4645	5.7464	0.9639	2.3211	2.3211	3.4877	3.4877	4.6434	4.6434	6.6216	5.9396	5.9396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.392	C1	C2	H8	108.622
C1	C2	H9	108.622	C1	O5	H15	107.118
C2	C1	O5	108.161	C2	C1	H6	109.577
C2	C1	H7	109.577	C2	C3	C4	112.428
C2	C3	H10	109.285	C2	C3	H11	109.285
C3	C2	H8	109.783	C3	C2	H9	109.783
C3	C4	H12	111.351	C3	C4	H13	110.682
C3	C4	H14	110.682	C4	C3	H10	109.442
C4	C3	H11	109.442	O5	C1	H6	110.690
O5	C1	H7	110.690	H6	C1	H7	108.138
H8	C2	H9	107.505	H10	C3	H11	106.799
H12	C4	H13	108.040	H12	C4	H14	108.040
H13	C4	H14	107.918

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

using model chemistry: MP4/TZVP

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/TZVP

States and conformations

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