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	hartrees
Energy at 0K	-232.906158
Energy at 298.15K	-232.917386
HF Energy	-232.142981
Nuclear repulsion energy	184.624312

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3587	13.96
2	A'	3136	2986	37.84
3	A'	3066	2920	37.54
4	A'	3059	2913	18.70
5	A'	3045	2900	30.53
6	A'	3009	2865	46.80
7	A'	1583	1507	2.65
8	A'	1562	1487	5.06
9	A'	1549	1475	0.79
10	A'	1544	1471	0.53
11	A'	1507	1435	8.12
12	A'	1468	1398	2.22
13	A'	1439	1371	3.28
14	A'	1350	1286	28.38
15	A'	1279	1218	46.50
16	A'	1148	1094	0.78
17	A'	1106	1053	49.41
18	A'	1102	1049	28.79
19	A'	1039	989	0.24
20	A'	933	888	12.47
21	A'	447	426	13.64
22	A'	405	386	0.10
23	A'	191	182	2.87
24	A"	3135	2985	61.23
25	A"	3113	2965	36.16
26	A"	3077	2930	8.68
27	A"	3041	2895	51.22
28	A"	1550	1476	6.33
29	A"	1357	1292	0.11
30	A"	1347	1283	1.23
31	A"	1284	1222	0.10
32	A"	1224	1166	2.41
33	A"	981	934	0.11
34	A"	836	796	1.60
35	A"	759	722	1.37
36	A"	294	280	130.65
37	A"	257	245	1.29
38	A"	120	114	1.98
39	A"	112	106	5.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-0.344	0.000
C2	0.000	0.340	0.000
C3	-1.161	-0.656	0.000
C4	-2.525	0.036	0.000
O5	2.347	0.683	0.000
H6	1.452	-0.989	0.890
H7	1.452	-0.989	-0.890
H8	-0.061	0.992	0.882
H9	-0.061	0.992	-0.882
H10	-1.083	-1.311	0.881
H11	-1.083	-1.311	-0.881
H12	-3.342	-0.696	0.000
H13	-2.641	0.673	0.887
H14	-2.641	0.673	-0.887
H15	3.215	0.249	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5180	2.5354	3.8983	1.4279	1.1033	1.1033	2.1379	2.1379	2.7666	2.7666	4.7103	4.2177	4.2177	1.9517
C2	1.5180		1.5295	2.5427	2.3719	2.1597	2.1597	1.0993	1.0993	2.1618	2.1618	3.4987	2.8056	2.8056	3.2158
C3	2.5354	1.5295		1.5291	3.7548	2.7802	2.7802	2.1695	2.1695	1.1007	1.1007	2.1813	2.1777	2.1777	4.4682
C4	3.8983	2.5427	1.5291		4.9141	4.2016	4.2016	2.7863	2.7863	2.1612	2.1612	1.0972	1.0979	1.0979	5.7430
O5	1.4279	2.3719	3.7548	4.9141		2.0948	2.0948	2.5828	2.5828	4.0638	4.0638	5.8535	5.0659	5.0659	0.9701
H6	1.1033	2.1597	2.7802	4.2016	2.0948		1.7810	2.4924	3.0586	2.5548	3.1088	4.8844	4.4169	4.7610	2.3307
H7	1.1033	2.1597	2.7802	4.2016	2.0948	1.7810		3.0586	2.4924	3.1088	2.5548	4.8844	4.7610	4.4169	2.3307
H8	2.1379	1.0993	2.1695	2.7863	2.5828	2.4924	3.0586		1.7647	2.5202	3.0758	3.7941	2.5997	3.1446	3.4725
H9	2.1379	1.0993	2.1695	2.7863	2.5828	3.0586	2.4924	1.7647		3.0758	2.5202	3.7941	3.1446	2.5997	3.4725
H10	2.7666	2.1618	1.1007	2.1612	4.0638	2.5548	3.1088	2.5202	3.0758		1.7619	2.5019	2.5229	3.0805	4.6557
H11	2.7666	2.1618	1.1007	2.1612	4.0638	3.1088	2.5548	3.0758	2.5202	1.7619		2.5019	3.0805	2.5229	4.6557
H12	4.7103	3.4987	2.1813	1.0972	5.8535	4.8844	4.8844	3.7941	3.7941	2.5019	2.5019		1.7752	1.7752	6.6242
H13	4.2177	2.8056	2.1777	1.0979	5.0659	4.4169	4.7610	2.5997	3.1446	2.5229	3.0805	1.7752		1.7735	5.9372
H14	4.2177	2.8056	2.1777	1.0979	5.0659	4.7610	4.4169	3.1446	2.5997	3.0805	2.5229	1.7752	1.7735		5.9372
H15	1.9517	3.2158	4.4682	5.7430	0.9701	2.3307	2.3307	3.4725	3.4725	4.6557	4.6557	6.6242	5.9372	5.9372

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.606	C1	C2	H8	108.477
C1	C2	H9	108.477	C1	O5	H15	107.417
C2	C1	O5	107.208	C2	C1	H6	109.947
C2	C1	H7	109.947	C2	C3	C4	112.469
C2	C3	H10	109.476	C2	C3	H11	109.476
C3	C2	H8	110.162	C3	C2	H9	110.162
C3	C4	H12	111.242	C3	C4	H13	110.916
C3	C4	H14	110.916	C4	C3	H10	109.450
C4	C3	H11	109.450	O5	C1	H6	111.060
O5	C1	H7	111.060	H6	C1	H7	107.631
H8	C2	H9	106.763	H10	C3	H11	106.332
H12	C4	H13	107.941	H12	C4	H14	107.941
H13	C4	H14	107.742

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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