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	hartrees
Energy at 0K	-232.413928
Energy at 298.15K	-232.424994
HF Energy	-232.413928
Nuclear repulsion energy	186.027232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3621	14.23
2	A'	3075	3017	23.10
3	A'	2985	2929	30.01
4	A'	2976	2920	32.41
5	A'	2959	2904	12.41
6	A'	2879	2825	64.51
7	A'	1491	1463	4.60
8	A'	1471	1444	8.48
9	A'	1456	1429	1.31
10	A'	1448	1421	0.14
11	A'	1430	1403	7.11
12	A'	1378	1352	6.16
13	A'	1358	1332	4.50
14	A'	1271	1247	44.80
15	A'	1216	1194	26.37
16	A'	1133	1111	43.46
17	A'	1100	1079	11.11
18	A'	1074	1054	34.04
19	A'	1032	1013	7.94
20	A'	903	886	15.52
21	A'	437	429	12.66
22	A'	393	385	0.18
23	A'	177	174	2.42
24	A"	3062	3005	31.96
25	A"	3027	2970	35.47
26	A"	2994	2938	3.90
27	A"	2904	2850	63.40
28	A"	1459	1431	10.89
29	A"	1282	1258	0.24
30	A"	1271	1248	1.85
31	A"	1209	1186	0.00
32	A"	1157	1135	2.04
33	A"	927	910	0.00
34	A"	795	781	1.56
35	A"	736	722	4.34
36	A"	292	286	130.41
37	A"	254	250	1.17
38	A"	116	114	3.08
39	A"	111	109	3.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.341	-0.343	0.000
C2	0.000	0.336	0.000
C3	-1.155	-0.638	0.000
C4	-2.498	0.056	0.000
O5	2.333	0.649	0.000
H6	1.412	-1.007	0.893
H7	1.412	-1.007	-0.893
H8	-0.057	1.000	0.885
H9	-0.057	1.000	-0.885
H10	-1.076	-1.303	0.883
H11	-1.076	-1.303	-0.883
H12	-3.336	-0.661	0.000
H13	-2.610	0.703	0.889
H14	-2.610	0.703	-0.889
H15	3.203	0.207	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5028	2.5133	3.8590	1.4036	1.1156	1.1156	2.1307	2.1307	2.7458	2.7458	4.6872	4.1817	4.1817	1.9422
C2	1.5028		1.5111	2.5134	2.3543	2.1439	2.1439	1.1077	1.1077	2.1502	2.1502	3.4817	2.7810	2.7810	3.2060
C3	2.5133	1.5111		1.5111	3.7186	2.7433	2.7433	2.1611	2.1611	1.1086	1.1086	2.1806	2.1682	2.1682	4.4398
C4	3.8590	2.5134	1.5111		4.8674	4.1490	4.1490	2.7623	2.7623	2.1562	2.1562	1.1031	1.1048	1.1048	5.7031
O5	1.4036	2.3543	3.7186	4.8674		2.0955	2.0955	2.5732	2.5732	4.0264	4.0264	5.8187	5.0225	5.0225	0.9760
H6	1.1156	2.1439	2.7433	4.1490	2.0955		1.7870	2.4870	3.0576	2.5050	3.0712	4.8434	4.3698	4.7193	2.3412
H7	1.1156	2.1439	2.7433	4.1490	2.0955	1.7870		3.0576	2.4870	3.0712	2.5050	4.8434	4.7193	4.3698	2.3412
H8	2.1307	1.1077	2.1611	2.7623	2.5732	2.4870	3.0576		1.7706	2.5174	3.0766	3.7803	2.5696	3.1226	3.4704
H9	2.1307	1.1077	2.1611	2.7623	2.5732	3.0576	2.4870	1.7706		3.0766	2.5174	3.7803	3.1226	2.5696	3.4704
H10	2.7458	2.1502	1.1086	2.1562	4.0264	2.5050	3.0712	2.5174	3.0766		1.7668	2.5101	2.5246	3.0847	4.6226
H11	2.7458	2.1502	1.1086	2.1562	4.0264	3.0712	2.5050	3.0766	2.5174	1.7668		2.5101	3.0847	2.5246	4.6226
H12	4.6872	3.4817	2.1806	1.1031	5.8187	4.8434	4.8434	3.7803	3.7803	2.5101	2.5101		1.7825	1.7825	6.5965
H13	4.1817	2.7810	2.1682	1.1048	5.0225	4.3698	4.7193	2.5696	3.1226	2.5246	3.0847	1.7825		1.7780	5.9014
H14	4.1817	2.7810	2.1682	1.1048	5.0225	4.7193	4.3698	3.1226	2.5696	3.0847	2.5246	1.7825	1.7780		5.9014
H15	1.9422	3.2060	4.4398	5.7031	0.9760	2.3412	2.3412	3.4704	3.4704	4.6226	4.6226	6.5965	5.9014	5.9014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.002	C1	C2	H8	108.460
C1	C2	H9	108.460	C1	O5	H15	108.057
C2	C1	O5	108.151	C2	C1	H6	109.029
C2	C1	H7	109.029	C2	C3	C4	112.535
C2	C3	H10	109.367	C2	C3	H11	109.367
C3	C2	H8	110.274	C3	C2	H9	110.274
C3	C4	H12	112.108	C3	C4	H13	111.010
C3	C4	H14	111.010	C4	C3	H10	109.837
C4	C3	H11	109.837	O5	C1	H6	112.067
O5	C1	H7	112.067	H6	C1	H7	106.431
H8	C2	H9	106.112	H10	C3	H11	105.667
H12	C4	H13	107.671	H12	C4	H14	107.671
H13	C4	H14	107.153

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.123
2	C	-0.311
3	C	-0.311
4	C	-0.531
5	O	-0.583
6	H	0.137
7	H	0.137
8	H	0.171
9	H	0.171
10	H	0.160
11	H	0.160
12	H	0.172
13	H	0.173
14	H	0.173
15	H	0.404

	x	y	z	Total
	0.426	-1.391	0.000	1.455
CHELPG
AIM
ESP

	x	y	z
x	8.569	0.057	0.000
y	0.057	6.830	0.000
z	0.000	0.000	6.441

<r²>	183.463
(<r²>)^1/2	13.545

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

using model chemistry: LSDA/6-31G*

States and conformations

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