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	hartrees
Energy at 0K	-233.051475
Energy at 298.15K	-233.062613
HF Energy	-232.181681
Nuclear repulsion energy	183.760578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3850	3730	25.04
2	A'	3108	3011	41.12
3	A'	3037	2942	43.57
4	A'	3029	2934	20.18
5	A'	3021	2926	39.95
6	A'	3001	2907	40.84
7	A'	1519	1472	2.34
8	A'	1502	1455	4.02
9	A'	1490	1443	0.87
10	A'	1483	1436	0.21
11	A'	1459	1413	6.96
12	A'	1411	1367	1.13
13	A'	1393	1349	3.59
14	A'	1311	1270	24.36
15	A'	1251	1212	28.85
16	A'	1119	1084	0.48
17	A'	1082	1048	1.43
18	A'	1078	1044	89.42
19	A'	1014	983	5.06
20	A'	910	882	8.55
21	A'	436	423	12.43
22	A'	395	383	0.07
23	A'	184	178	2.41
24	A"	3104	3007	74.44
25	A"	3087	2991	33.09
26	A"	3053	2958	4.39
27	A"	3038	2943	29.05
28	A"	1491	1445	5.58
29	A"	1318	1277	0.08
30	A"	1311	1270	0.71
31	A"	1246	1207	0.21
32	A"	1186	1149	1.14
33	A"	948	918	0.06
34	A"	809	784	0.72
35	A"	738	715	0.83
36	A"	283	274	103.97
37	A"	248	241	1.80
38	A"	113	109	1.01
39	A"	103	100	6.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-0.358	0.000
C2	0.000	0.345	0.000
C3	-1.176	-0.645	0.000
C4	-2.540	0.065	0.000
O5	2.378	0.651	0.000
H6	1.447	-1.003	0.897
H7	1.447	-1.003	-0.897
H8	-0.057	1.001	0.889
H9	-0.057	1.001	-0.889
H10	-1.104	-1.304	0.887
H11	-1.104	-1.304	-0.887
H12	-3.371	-0.661	0.000
H13	-2.649	0.706	0.893
H14	-2.649	0.706	-0.893
H15	3.237	0.214	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5264	2.5465	3.9170	1.4372	1.1084	1.1084	2.1516	2.1516	2.7791	2.7791	4.7355	4.2379	4.2379	1.9679
C2	1.5264		1.5375	2.5551	2.3974	2.1717	2.1717	1.1059	1.1059	2.1736	2.1736	3.5183	2.8187	2.8187	3.2400
C3	2.5465	1.5375		1.5376	3.7826	2.7948	2.7948	2.1801	2.1801	1.1070	1.1070	2.1956	2.1898	2.1898	4.4960
C4	3.9170	2.5551	1.5376		4.9523	4.2234	4.2234	2.7985	2.7985	2.1728	2.1728	1.1039	1.1049	1.1049	5.7789
O5	1.4372	2.3974	3.7826	4.9523		2.0990	2.0990	2.6153	2.6153	4.0900	4.0900	5.8970	5.1059	5.1059	0.9641
H6	1.1084	2.1717	2.7948	4.2234	2.0990		1.7938	2.5055	3.0767	2.5683	3.1271	4.9129	4.4385	4.7857	2.3432
H7	1.1084	2.1717	2.7948	4.2234	2.0990	1.7938		3.0767	2.5055	3.1271	2.5683	4.9129	4.7857	4.4385	2.3432
H8	2.1516	1.1059	2.1801	2.7985	2.6153	2.5055	3.0767		1.7774	2.5315	3.0922	3.8131	2.6091	3.1591	3.5015
H9	2.1516	1.1059	2.1801	2.7985	2.6153	3.0767	2.5055	1.7774		3.0922	2.5315	3.8131	3.1591	2.6091	3.5015
H10	2.7791	2.1736	1.1070	2.1728	4.0900	2.5683	3.1271	2.5315	3.0922		1.7739	2.5182	2.5358	3.0979	4.6834
H11	2.7791	2.1736	1.1070	2.1728	4.0900	3.1271	2.5683	3.0922	2.5315	1.7739		2.5182	3.0979	2.5358	4.6834
H12	4.7355	3.5183	2.1956	1.1039	5.8970	4.9129	4.9129	3.8131	3.8131	2.5182	2.5182		1.7859	1.7859	6.6663
H13	4.2379	2.8187	2.1898	1.1049	5.1059	4.4385	4.7857	2.6091	3.1591	2.5358	3.0979	1.7859		1.7851	5.9741
H14	4.2379	2.8187	2.1898	1.1049	5.1059	4.7857	4.4385	3.1591	2.6091	3.0979	2.5358	1.7859	1.7851		5.9741
H15	1.9679	3.2400	4.4960	5.7789	0.9641	2.3432	2.3432	3.5015	3.5015	4.6834	4.6834	6.6663	5.9741	5.9741

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.428	C1	C2	H8	108.594
C1	C2	H9	108.594	C1	O5	H15	108.460
C2	C1	O5	107.950	C2	C1	H6	110.008
C2	C1	H7	110.008	C2	C3	C4	112.382
C2	C3	H10	109.480	C2	C3	H11	109.480
C3	C2	H8	110.052	C3	C2	H9	110.052
C3	C4	H12	111.382	C3	C4	H13	110.866
C3	C4	H14	110.866	C4	C3	H10	109.415
C4	C3	H11	109.415	O5	C1	H6	110.421
O5	C1	H7	110.421	H6	C1	H7	108.036
H8	C2	H9	106.953	H10	C3	H11	106.494
H12	C4	H13	107.907	H12	C4	H14	107.907
H13	C4	H14	107.766

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

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

States and conformations

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