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	hartrees
Energy at 0K	-232.261371
Energy at 298.15K	-232.272651
HF Energy	-232.261371
Nuclear repulsion energy	183.957534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3536	3390	0.82
2	A'	3116	2987	26.46
3	A'	3105	2976	14.19
4	A'	3064	2937	15.61
5	A'	3047	2921	16.86
6	A'	3028	2903	35.08
7	A'	1596	1530	2.70
8	A'	1572	1507	10.23
9	A'	1560	1496	2.10
10	A'	1552	1488	0.48
11	A'	1482	1421	3.10
12	A'	1461	1400	7.30
13	A'	1413	1354	2.49
14	A'	1354	1298	15.91
15	A'	1266	1214	48.87
16	A'	1142	1095	1.52
17	A'	1079	1035	5.74
18	A'	1061	1017	53.66
19	A'	1012	970	2.60
20	A'	922	884	21.55
21	A'	430	413	15.45
22	A'	408	391	0.17
23	A'	182	175	4.07
24	A"	3154	3023	39.13
25	A"	3123	2994	17.51
26	A"	3093	2966	1.91
27	A"	3057	2931	47.54
28	A"	1564	1500	10.24
29	A"	1367	1310	0.04
30	A"	1358	1302	1.83
31	A"	1278	1225	0.05
32	A"	1205	1155	2.20
33	A"	999	958	0.02
34	A"	852	817	1.58
35	A"	773	741	4.13
36	A"	368	353	152.91
37	A"	241	231	0.47
38	A"	116	111	1.51
39	A"	106	102	3.51

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	-0.372	0.000
C2	0.000	0.332	0.000
C3	-1.172	-0.663	0.000
C4	-2.529	0.068	0.000
O5	2.356	0.683	0.000
H6	1.431	-1.014	0.890
H7	1.431	-1.014	-0.890
H8	-0.048	0.978	0.884
H9	-0.048	0.978	-0.884
H10	-1.103	-1.310	0.884
H11	-1.103	-1.310	-0.884
H12	-3.363	-0.640	0.000
H13	-2.615	0.705	0.887
H14	-2.615	0.705	-0.887
H15	3.256	0.270	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5274	2.5443	3.9090	1.4535	1.1000	1.1000	2.1387	2.1387	2.7756	2.7756	4.7260	4.2083	4.2083	2.0062
C2	1.5274		1.5376	2.5425	2.3817	2.1572	2.1572	1.0957	1.0957	2.1665	2.1665	3.5005	2.7862	2.7862	3.2571
C3	2.5443	1.5376		1.5412	3.7758	2.7735	2.7735	2.1764	2.1764	1.0975	1.0975	2.1910	2.1772	2.1772	4.5256
C4	3.9090	2.5425	1.5412		4.9230	4.2006	4.2006	2.7859	2.7859	2.1711	2.1711	1.0938	1.0953	1.0953	5.7887
O5	1.4535	2.3817	3.7758	4.9230		2.1274	2.1274	2.5785	2.5785	4.0881	4.0881	5.8696	5.0492	5.0492	0.9909
H6	1.1000	2.1572	2.7735	4.2006	2.1274		1.7793	2.4816	3.0503	2.5512	3.1071	4.8905	4.3965	4.7418	2.4022
H7	1.1000	2.1572	2.7735	4.2006	2.1274	1.7793		3.0503	2.4816	3.1071	2.5512	4.8905	4.7418	4.3965	2.4022
H8	2.1387	1.0957	2.1764	2.7859	2.5785	2.4816	3.0503		1.7681	2.5190	3.0775	3.7925	2.5809	3.1299	3.4936
H9	2.1387	1.0957	2.1764	2.7859	2.5785	3.0503	2.4816	1.7681		3.0775	2.5190	3.7925	3.1299	2.5809	3.4936
H10	2.7756	2.1665	1.0975	2.1711	4.0881	2.5512	3.1071	2.5190	3.0775		1.7679	2.5179	2.5195	3.0794	4.7200
H11	2.7756	2.1665	1.0975	2.1711	4.0881	3.1071	2.5512	3.0775	2.5190	1.7679		2.5179	3.0794	2.5195	4.7200
H12	4.7260	3.5005	2.1910	1.0938	5.8696	4.8905	4.8905	3.7925	3.7925	2.5179	2.5179		1.7760	1.7760	6.6815
H13	4.2083	2.7862	2.1772	1.0953	5.0492	4.3965	4.7418	2.5809	3.1299	2.5195	3.0794	1.7760		1.7733	5.9539
H14	4.2083	2.7862	2.1772	1.0953	5.0492	4.7418	4.3965	3.1299	2.5809	3.0794	2.5195	1.7760	1.7733		5.9539
H15	2.0062	3.2571	4.5256	5.7887	0.9909	2.4022	2.4022	3.4936	3.4936	4.7200	4.7200	6.6815	5.9539	5.9539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.214	C1	C2	H8	108.105
C1	C2	H9	108.105	C1	O5	H15	108.849
C2	C1	O5	106.043	C2	C1	H6	109.296
C2	C1	H7	109.296	C2	C3	C4	111.340
C2	C3	H10	109.470	C2	C3	H11	109.470
C3	C2	H8	110.347	C3	C2	H9	110.347
C3	C4	H12	111.377	C3	C4	H13	110.198
C3	C4	H14	110.198	C4	C3	H10	109.588
C4	C3	H11	109.588	O5	C1	H6	112.105
O5	C1	H7	112.105	H6	C1	H7	107.944
H8	C2	H9	107.570	H10	C3	H11	107.297
H12	C4	H13	108.441	H12	C4	H14	108.441
H13	C4	H14	108.096

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

using model chemistry: M06-2X/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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Number	Element	Mulliken
1	C	-0.133
2	C	-0.392
3	C	-0.420
4	C	-0.564
5	O	-0.583
6	H	0.174
7	H	0.174
8	H	0.210
9	H	0.210
10	H	0.195
11	H	0.195
12	H	0.195
13	H	0.195
14	H	0.195
15	H	0.348

	x	y	z	Total
	0.371	-1.674	0.000	1.714
CHELPG
AIM
ESP

	x	y	z
x	7.859	0.112	0.000
y	0.112	6.033	0.000
z	0.000	0.000	5.675

<r²>	187.295
(<r²>)^1/2	13.686

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

using model chemistry: M06-2X/3-21G

States and conformations

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