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	hartrees
Energy at 0K	-230.712980
Energy at 298.15K	-230.723736
HF Energy	-230.712980
Nuclear repulsion energy	182.722045

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3830	3830	34.78
2	A'	3554	3554	0.52
3	A'	3424	3424	2.30
4	A'	3414	3414	1.31
5	A'	3383	3383	1.16
6	A'	3324	3324	10.00
7	A'	1716	1716	1.47
8	A'	1711	1711	2.10
9	A'	1694	1694	0.41
10	A'	1683	1683	0.90
11	A'	1641	1641	7.04
12	A'	1598	1598	0.11
13	A'	1560	1560	3.66
14	A'	1468	1468	3.47
15	A'	1370	1370	25.15
16	A'	1236	1236	1.40
17	A'	1199	1199	4.59
18	A'	1171	1171	1.28
19	A'	1107	1107	2.51
20	A'	1000	1000	7.61
21	A'	432	432	5.68
22	A'	414	414	0.04
23	A'	187	187	2.03
24	A"	3555	3555	1.31
25	A"	3535	3535	1.83
26	A"	3518	3518	0.35
27	A"	3425	3425	13.08
28	A"	1700	1700	3.44
29	A"	1443	1443	0.04
30	A"	1421	1421	0.05
31	A"	1357	1357	0.03
32	A"	1255	1255	4.62
33	A"	1042	1042	0.00
34	A"	880	880	1.52
35	A"	795	795	4.11
36	A"	254	254	64.51
37	A"	232	232	0.35
38	A"	96	96	1.58
39	A"	75	75	8.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.355	-0.396	0.000
C2	0.000	0.357	0.000
C3	-1.201	-0.619	0.000
C4	-2.549	0.135	0.000
O5	2.417	0.597	0.000
H6	1.404	-1.053	0.892
H7	1.404	-1.053	-0.892
H8	-0.047	1.004	0.886
H9	-0.047	1.004	-0.886
H10	-1.142	-1.267	0.885
H11	-1.142	-1.267	-0.885
H12	-3.388	-0.569	0.000
H13	-2.630	0.772	0.888
H14	-2.630	0.772	-0.888
H15	3.251	0.013	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5503	2.5660	3.9399	1.4537	1.1093	1.1093	2.1705	2.1705	2.7893	2.7893	4.7463	4.2471	4.2471	1.9390
C2	1.5503		1.5473	2.5583	2.4289	2.1805	2.1805	1.0982	1.0982	2.1735	2.1735	3.5121	2.8071	2.8071	3.2688
C3	2.5660	1.5473		1.5443	3.8168	2.7874	2.7874	2.1795	2.1795	1.0987	1.0987	2.1874	2.1831	2.1831	4.4963
C4	3.9399	2.5583	1.5443		4.9871	4.2226	4.2226	2.7925	2.7925	2.1742	2.1742	1.0956	1.0957	1.0957	5.8006
O5	1.4537	2.4289	3.8168	4.9871		2.1322	2.1322	2.6499	2.6499	4.1142	4.1142	5.9208	5.1279	5.1279	1.0178
H6	1.1093	2.1805	2.7874	4.2226	2.1322		1.7843	2.5174	3.0821	2.5550	3.1125	4.8979	4.4280	4.7723	2.3118
H7	1.1093	2.1805	2.7874	4.2226	2.1322	1.7843		3.0821	2.5174	3.1125	2.5550	4.8979	4.7723	4.4280	2.3118
H8	2.1705	1.0982	2.1795	2.7925	2.6499	2.5174	3.0821		1.7719	2.5211	3.0811	3.7975	2.5937	3.1422	3.5555
H9	2.1705	1.0982	2.1795	2.7925	2.6499	3.0821	2.5174	1.7719		3.0811	2.5211	3.7975	3.1422	2.5937	3.5555
H10	2.7893	2.1735	1.0987	2.1742	4.1142	2.5550	3.1125	2.5211	3.0811		1.7706	2.5125	2.5242	3.0847	4.6605
H11	2.7893	2.1735	1.0987	2.1742	4.1142	3.1125	2.5550	3.0811	2.5211	1.7706		2.5125	3.0847	2.5242	4.6605
H12	4.7463	3.5121	2.1874	1.0956	5.9208	4.8979	4.8979	3.7975	3.7975	2.5125	2.5125		1.7779	1.7779	6.6640
H13	4.2471	2.8071	2.1831	1.0957	5.1279	4.4280	4.7723	2.5937	3.1422	2.5242	3.0847	1.7779		1.7755	5.9959
H14	4.2471	2.8071	2.1831	1.0957	5.1279	4.7723	4.4280	3.1422	2.5937	3.0847	2.5242	1.7779	1.7755		5.9959
H15	1.9390	3.2688	4.4963	5.8006	1.0178	2.3118	2.3118	3.5555	3.5555	4.6605	4.6605	6.6640	5.9959	5.9959

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.870	C1	C2	H8	108.880
C1	C2	H9	108.880	C1	O5	H15	101.911
C2	C1	O5	107.873	C2	C1	H6	109.021
C2	C1	H7	109.021	C2	C3	C4	111.688
C2	C3	H10	109.292	C2	C3	H11	109.292
C3	C2	H8	109.777	C3	C2	H9	109.777
C3	C4	H12	110.760	C3	C4	H13	110.421
C3	C4	H14	110.421	C4	C3	H10	109.546
C4	C3	H11	109.546	O5	C1	H6	111.893
O5	C1	H7	111.893	H6	C1	H7	107.084
H8	C2	H9	107.550	H10	C3	H11	107.376
H12	C4	H13	108.460	H12	C4	H14	108.460
H13	C4	H14	108.242

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

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

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	-0.039
2	C	-0.129
3	C	-0.124
4	C	-0.209
5	O	-0.259
6	H	0.056
7	H	0.056
8	H	0.071
9	H	0.071
10	H	0.065
11	H	0.065
12	H	0.070
13	H	0.069
14	H	0.069
15	H	0.167

	x	y	z	Total
	0.099	-1.344	0.000	1.348
CHELPG
AIM
ESP

	x	y	z
x	4.645	0.018	0.000
y	0.018	3.338	0.000
z	0.000	0.000	3.084

<r²>	188.963
(<r²>)^1/2	13.746

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

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

States and conformations

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