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	hartrees
Energy at 0K	-231.321428
Energy at 298.15K	-231.332732
HF Energy	-230.860679
Nuclear repulsion energy	183.535505

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3651	3411	0.21
2	A'	3181	2973	34.75
3	A'	3139	2933	23.32
4	A'	3116	2912	13.43
5	A'	3110	2906	29.86
6	A'	3075	2873	36.43
7	A'	1652	1543	2.63
8	A'	1624	1518	7.43
9	A'	1613	1507	1.80
10	A'	1607	1502	0.11
11	A'	1533	1432	4.44
12	A'	1518	1419	5.19
13	A'	1462	1366	1.68
14	A'	1398	1307	14.75
15	A'	1305	1219	56.43
16	A'	1169	1092	0.28
17	A'	1076	1005	4.92
18	A'	1068	998	49.05
19	A'	1007	941	3.39
20	A'	929	868	19.11
21	A'	437	409	15.90
22	A'	411	384	0.25
23	A'	190	177	4.30
24	A"	3190	2981	80.47
25	A"	3177	2969	1.06
26	A"	3138	2933	5.20
27	A"	3101	2897	52.53
28	A"	1620	1513	7.28
29	A"	1410	1318	0.14
30	A"	1404	1312	1.80
31	A"	1326	1239	0.00
32	A"	1245	1164	2.54
33	A"	1028	961	0.04
34	A"	875	818	1.83
35	A"	785	733	2.71
36	A"	297	277	149.22
37	A"	256	240	0.92
38	A"	123	115	7.94
39	A"	117	109	0.84

Atom	x (Å)	y (Å)	z (Å)
C1	1.363	-0.363	0.000
C2	0.000	0.337	0.000
C3	-1.173	-0.667	0.000
C4	-2.545	0.047	0.000
O5	2.365	0.697	0.000
H6	1.449	-1.001	0.887
H7	1.449	-1.001	-0.887
H8	-0.053	0.979	0.882
H9	-0.053	0.979	-0.882
H10	-1.098	-1.312	0.881
H11	-1.098	-1.312	-0.881
H12	-3.363	-0.677	0.000
H13	-2.643	0.679	0.885
H14	-2.643	0.679	-0.885
H15	3.259	0.291	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5314	2.5535	3.9285	1.4591	1.0962	1.0962	2.1406	2.1406	2.7804	2.7804	4.7359	4.2325	4.2325	2.0062
C2	1.5314		1.5437	2.5611	2.3928	2.1623	2.1623	1.0923	1.0923	2.1677	2.1677	3.5123	2.8084	2.8084	3.2597
C3	2.5535	1.5437		1.5465	3.7922	2.7877	2.7877	2.1774	2.1774	1.0945	1.0945	2.1902	2.1815	2.1815	4.5345
C4	3.9285	2.5611	1.5465		4.9530	4.2230	4.2230	2.8023	2.8023	2.1716	2.1716	1.0921	1.0926	1.0926	5.8091
O5	1.4591	2.3928	3.7922	4.9530		2.1239	2.1239	2.5899	2.5899	4.0996	4.0996	5.8909	5.0862	5.0862	0.9820
H6	1.0962	2.1623	2.7877	4.2230	2.1239		1.7735	2.4858	3.0506	2.5656	3.1159	4.9038	4.4238	4.7655	2.3944
H7	1.0962	2.1623	2.7877	4.2230	2.1239	1.7735		3.0506	2.4858	3.1159	2.5656	4.9038	4.7655	4.4238	2.3944
H8	2.1406	1.0923	2.1774	2.8023	2.5899	2.4858	3.0506		1.7633	2.5177	3.0736	3.8042	2.6070	3.1493	3.4965
H9	2.1406	1.0923	2.1774	2.8023	2.5899	3.0506	2.4858	1.7633		3.0736	2.5177	3.8042	3.1493	2.6070	3.4965
H10	2.7804	2.1677	1.0945	2.1716	4.0996	2.5656	3.1159	2.5177	3.0736		1.7628	2.5123	2.5205	3.0779	4.7254
H11	2.7804	2.1677	1.0945	2.1716	4.0996	3.1159	2.5656	3.0736	2.5177	1.7628		2.5123	3.0779	2.5205	4.7254
H12	4.7359	3.5123	2.1902	1.0921	5.8909	4.9038	4.9038	3.8042	3.8042	2.5123	2.5123		1.7722	1.7722	6.6926
H13	4.2325	2.8084	2.1815	1.0926	5.0862	4.4238	4.7655	2.6070	3.1493	2.5205	3.0779	1.7722		1.7705	5.9811
H14	4.2325	2.8084	2.1815	1.0926	5.0862	4.7655	4.4238	3.1493	2.6070	3.0779	2.5205	1.7722	1.7705		5.9811
H15	2.0062	3.2597	4.5345	5.8091	0.9820	2.3944	2.3944	3.4965	3.4965	4.7254	4.7254	6.6926	5.9811	5.9811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.273	C1	C2	H8	108.185
C1	C2	H9	108.185	C1	O5	H15	108.972
C2	C1	O5	106.256	C2	C1	H6	109.644
C2	C1	H7	109.644	C2	C3	C4	111.945
C2	C3	H10	109.321	C2	C3	H11	109.321
C3	C2	H8	110.207	C3	C2	H9	110.207
C3	C4	H12	111.038	C3	C4	H13	110.321
C3	C4	H14	110.321	C4	C3	H10	109.429
C4	C3	H11	109.429	O5	C1	H6	111.651
O5	C1	H7	111.651	H6	C1	H7	107.979
H8	C2	H9	107.640	H10	C3	H11	107.282
H12	C4	H13	108.421	H12	C4	H14	108.421
H13	C4	H14	108.239

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

using model chemistry: CISD/3-21G*

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: CISD/3-21G*

States and conformations

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