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	hartrees
Energy at 0K	-233.231967
Energy at 298.15K	-233.243144
HF Energy	-232.238328
Nuclear repulsion energy	185.540636

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3920	3660	32.38
2	A'	3136	2928	34.49
3	A'	3067	2864	43.39
4	A'	3057	2855	19.62
5	A'	3051	2849	23.71
6	A'	3022	2821	43.89
7	A'	1553	1450	2.67
8	A'	1531	1430	5.33
9	A'	1520	1419	1.03
10	A'	1511	1411	0.13
11	A'	1492	1393	4.88
12	A'	1435	1340	2.34
13	A'	1417	1323	3.50
14	A'	1334	1245	25.69
15	A'	1270	1185	36.14
16	A'	1142	1067	8.97
17	A'	1110	1036	74.21
18	A'	1091	1019	7.13
19	A'	1031	963	0.19
20	A'	923	862	10.07
21	A'	444	415	12.01
22	A'	398	372	0.08
23	A'	185	172	2.32
24	A"	3132	2924	63.91
25	A"	3115	2908	28.32
26	A"	3082	2878	3.44
27	A"	3056	2853	34.24
28	A"	1522	1421	6.55
29	A"	1343	1254	0.02
30	A"	1339	1250	0.55
31	A"	1271	1186	0.48
32	A"	1210	1129	1.99
33	A"	966	902	0.08
34	A"	822	768	0.92
35	A"	751	701	1.33
36	A"	266	248	103.28
37	A"	248	232	5.55
38	A"	116	108	1.63
39	A"	105	98	5.33

Atom	x (Å)	y (Å)	z (Å)
C1	1.346	-0.352	0.000
C2	0.000	0.343	0.000
C3	-1.165	-0.640	0.000
C4	-2.519	0.063	0.000
O5	2.357	0.643	0.000
H6	1.430	-0.993	0.884
H7	1.430	-0.993	-0.884
H8	-0.058	0.992	0.877
H9	-0.058	0.992	-0.877
H10	-1.092	-1.291	0.875
H11	-1.092	-1.291	-0.875
H12	-3.341	-0.652	0.000
H13	-2.627	0.698	0.881
H14	-2.627	0.698	-0.881
H15	3.208	0.206	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5151	2.5282	3.8877	1.4186	1.0952	1.0952	2.1321	2.1321	2.7559	2.7559	4.6973	4.2029	4.2029	1.9432
C2	1.5151		1.5252	2.5349	2.3763	2.1476	2.1476	1.0922	1.0922	2.1520	2.1520	3.4867	2.7934	2.7934	3.2106
C3	2.5282	1.5252		1.5257	3.7494	2.7647	2.7647	2.1587	2.1587	1.0931	1.0931	2.1761	2.1687	2.1687	4.4543
C4	3.8877	2.5349	1.5257		4.9111	4.1828	4.1828	2.7731	2.7731	2.1533	2.1533	1.0898	1.0909	1.0909	5.7288
O5	1.4186	2.3763	3.7494	4.9111		2.0778	2.0778	2.5930	2.5930	4.0508	4.0508	5.8442	5.0619	5.0619	0.9562
H6	1.0952	2.1476	2.7647	4.1828	2.0778		1.7683	2.4806	3.0421	2.5402	3.0899	4.8649	4.3955	4.7365	2.3189
H7	1.0952	2.1476	2.7647	4.1828	2.0778	1.7683		3.0421	2.4806	3.0899	2.5402	4.8649	4.7365	4.3955	2.3189
H8	2.1321	1.0922	2.1587	2.7731	2.5930	2.4806	3.0421		1.7537	2.5067	3.0582	3.7754	2.5860	3.1266	3.4714
H9	2.1321	1.0922	2.1587	2.7731	2.5930	3.0421	2.4806	1.7537		3.0582	2.5067	3.7754	3.1266	2.5860	3.4714
H10	2.7559	2.1520	1.0931	2.1533	4.0508	2.5402	3.0899	2.5067	3.0582		1.7501	2.4967	2.5126	3.0652	4.6365
H11	2.7559	2.1520	1.0931	2.1533	4.0508	3.0899	2.5402	3.0582	2.5067	1.7501		2.4967	3.0652	2.5126	4.6365
H12	4.6973	3.4867	2.1761	1.0898	5.8442	4.8649	4.8649	3.7754	3.7754	2.4967	2.4967		1.7631	1.7631	6.6052
H13	4.2029	2.7934	2.1687	1.0909	5.0619	4.3955	4.7365	2.5860	3.1266	2.5126	3.0652	1.7631		1.7610	5.9214
H14	4.2029	2.7934	2.1687	1.0909	5.0619	4.7365	4.3955	3.1266	2.5860	3.0652	2.5126	1.7631	1.7610		5.9214
H15	1.9432	3.2106	4.4543	5.7288	0.9562	2.3189	2.3189	3.4714	3.4714	4.6365	4.6365	6.6052	5.9214	5.9214

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.520	C1	C2	H8	108.638
C1	C2	H9	108.638	C1	O5	H15	108.241
C2	C1	O5	108.150	C2	C1	H6	109.674
C2	C1	H7	109.674	C2	C3	C4	112.373
C2	C3	H10	109.451	C2	C3	H11	109.451
C3	C2	H8	110.030	C3	C2	H9	110.030
C3	C4	H12	111.521	C3	C4	H13	110.858
C3	C4	H14	110.858	C4	C3	H10	109.510
C4	C3	H11	109.510	O5	C1	H6	110.838
O5	C1	H7	110.838	H6	C1	H7	107.662
H8	C2	H9	106.805	H10	C3	H11	106.366
H12	C4	H13	107.904	H12	C4	H14	107.904
H13	C4	H14	107.639

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

using model chemistry: CCD/cc-pVTZ

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: CCD/cc-pVTZ

States and conformations

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