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	hartrees
Energy at 0K	-43.474223
Energy at 298.15K	-43.485622
HF Energy	-43.474223
Nuclear repulsion energy	107.951723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4141	3741	34.64
2	A'	3242	2929	83.50
3	A'	3192	2884	49.53
4	A'	3177	2870	35.34
5	A'	3169	2863	112.15
6	A'	3157	2852	27.15
7	A'	1666	1505	3.71
8	A'	1642	1483	3.53
9	A'	1629	1472	2.10
10	A'	1622	1465	0.40
11	A'	1600	1446	11.08
12	A'	1551	1401	0.37
13	A'	1522	1375	4.07
14	A'	1427	1289	28.17
15	A'	1342	1213	83.69
16	A'	1195	1079	0.06
17	A'	1174	1060	104.89
18	A'	1123	1014	0.67
19	A'	1060	958	0.23
20	A'	964	871	9.95
21	A'	465	420	14.96
22	A'	415	375	0.07
23	A'	198	179	3.00
24	A"	3248	2935	206.50
25	A"	3233	2921	4.70
26	A"	3194	2886	20.59
27	A"	3187	2879	40.61
28	A"	1629	1471	5.61
29	A"	1432	1294	0.00
30	A"	1427	1289	0.61
31	A"	1355	1224	1.63
32	A"	1290	1165	3.30
33	A"	1020	922	0.54
34	A"	869	785	1.51
35	A"	787	711	0.36
36	A"	301	272	148.92
37	A"	259	234	0.80
38	A"	123	111	1.14
39	A"	112	101	6.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.361	-0.344	0.000
C2	0.000	0.347	0.000
C3	-1.170	-0.649	0.000
C4	-2.539	0.048	0.000
O5	2.367	0.654	0.000
H6	1.459	-0.979	0.881
H7	1.459	-0.979	-0.881
H8	-0.059	0.993	0.874
H9	-0.059	0.993	-0.874
H10	-1.098	-1.297	0.873
H11	-1.098	-1.297	-0.873
H12	-3.349	-0.678	0.000
H13	-2.658	0.679	0.879
H14	-2.658	0.679	-0.879
H15	3.219	0.240	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5261	2.5490	3.9196	1.4165	1.0911	1.0911	2.1371	2.1371	2.7777	2.7777	4.7216	4.2391	4.2391	1.9474
C2	1.5261		1.5364	2.5568	2.3865	2.1596	2.1596	1.0884	1.0884	2.1616	2.1616	3.5025	2.8194	2.8194	3.2203
C3	2.5490	1.5364		1.5363	3.7688	2.7919	2.7919	2.1666	2.1666	1.0900	1.0900	2.1793	2.1793	2.1793	4.4776
C4	3.9196	2.5568	1.5363		4.9432	4.2207	4.2207	2.7944	2.7944	2.1564	2.1564	1.0877	1.0881	1.0881	5.7610
O5	1.4165	2.3865	3.7688	4.9432		2.0658	2.0658	2.6008	2.6008	4.0708	4.0708	5.8689	5.1014	5.1014	0.9466
H6	1.0911	2.1596	2.7919	4.2207	2.0658		1.7629	2.4888	3.0456	2.5760	3.1166	4.8970	4.4382	4.7744	2.3156
H7	1.0911	2.1596	2.7919	4.2207	2.0658	1.7629		3.0456	2.4888	3.1166	2.5760	4.8970	4.7744	4.4382	2.3156
H8	2.1371	1.0884	2.1666	2.7944	2.6008	2.4888	3.0456		1.7478	2.5154	3.0624	3.7923	2.6183	3.1507	3.4747
H9	2.1371	1.0884	2.1666	2.7944	2.6008	3.0456	2.4888	1.7478		3.0624	2.5154	3.7923	3.1507	2.6183	3.4747
H10	2.7777	2.1616	1.0900	2.1564	4.0708	2.5760	3.1166	2.5154	3.0624		1.7458	2.4928	2.5181	3.0674	4.6644
H11	2.7777	2.1616	1.0900	2.1564	4.0708	3.1166	2.5760	3.0624	2.5154	1.7458		2.4928	3.0674	2.5181	4.6644
H12	4.7216	3.5025	2.1793	1.0877	5.8689	4.8970	4.8970	3.7923	3.7923	2.4928	2.4928		1.7578	1.7578	6.6315
H13	4.2391	2.8194	2.1793	1.0881	5.1014	4.4382	4.7744	2.6183	3.1507	2.5181	3.0674	1.7578		1.7573	5.9583
H14	4.2391	2.8194	2.1793	1.0881	5.1014	4.7744	4.4382	3.1507	2.6183	3.0674	2.5181	1.7578	1.7573		5.9583
H15	1.9474	3.2203	4.4776	5.7610	0.9466	2.3156	2.3156	3.4747	3.4747	4.6644	4.6644	6.6315	5.9583	5.9583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.671	C1	C2	H8	108.491
C1	C2	H9	108.491	C1	O5	H15	109.381
C2	C1	O5	108.335	C2	C1	H6	110.099
C2	C1	H7	110.099	C2	C3	C4	112.628
C2	C3	H10	109.600	C2	C3	H11	109.600
C3	C2	H8	110.088	C3	C2	H9	110.088
C3	C4	H12	111.156	C3	C4	H13	111.125
C3	C4	H14	111.125	C4	C3	H10	109.205
C4	C3	H11	109.205	O5	C1	H6	110.267
O5	C1	H7	110.267	H6	C1	H7	107.777
H8	C2	H9	106.820	H10	C3	H11	106.411
H12	C4	H13	107.783	H12	C4	H14	107.783
H13	C4	H14	107.704

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

using model chemistry: HF/CEP-121G*

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	-0.036
2	C	-0.282
3	C	-0.251
4	C	-0.502
5	O	-0.667
6	H	0.121
7	H	0.121
8	H	0.153
9	H	0.153
10	H	0.138
11	H	0.138
12	H	0.169
13	H	0.153
14	H	0.153
15	H	0.440

	x	y	z	Total
	0.258	-1.779	0.000	1.797
CHELPG
AIM
ESP

	x	y	z
x	8.229	0.043	0.000
y	0.043	6.856	0.000
z	0.000	0.000	6.520

<r²>	155.187
(<r²>)^1/2	12.457

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

using model chemistry: HF/CEP-121G*

States and conformations

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