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	hartrees
Energy at 0K	-233.424275
Energy at 298.15K	-233.435418
HF Energy	-233.424275
Nuclear repulsion energy	185.499940

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3894	3729	24.40
2	A'	3137	3004	31.40
3	A'	3053	2923	52.56
4	A'	3049	2920	16.58
5	A'	3035	2907	16.98
6	A'	2974	2848	55.38
7	A'	1525	1460	2.84
8	A'	1505	1441	4.28
9	A'	1491	1428	0.99
10	A'	1483	1420	0.09
11	A'	1468	1406	6.59
12	A'	1409	1349	2.28
13	A'	1394	1335	4.85
14	A'	1314	1258	27.74
15	A'	1250	1197	33.30
16	A'	1135	1087	19.60
17	A'	1101	1055	46.37
18	A'	1081	1036	25.74
19	A'	1026	983	1.10
20	A'	915	877	11.78
21	A'	441	423	11.61
22	A'	396	380	0.08
23	A'	183	175	2.07
24	A"	3130	2998	47.85
25	A"	3102	2971	37.37
26	A"	3068	2939	3.36
27	A"	3004	2877	52.86
28	A"	1495	1432	6.46
29	A"	1324	1268	0.06
30	A"	1315	1259	0.77
31	A"	1248	1195	0.16
32	A"	1190	1140	2.21
33	A"	951	911	0.02
34	A"	811	776	1.17
35	A"	742	711	2.57
36	A"	274	262	106.85
37	A"	253	242	2.01
38	A"	116	111	1.92
39	A"	113	108	3.41

Atom	x (Å)	y (Å)	z (Å)
C1	1.353	-0.341	0.000
C2	0.000	0.340	0.000
C3	-1.163	-0.643	0.000
C4	-2.519	0.048	0.000
O5	2.350	0.657	0.000
H6	1.437	-0.992	0.886
H7	1.437	-0.992	-0.886
H8	-0.059	0.995	0.878
H9	-0.059	0.995	-0.878
H10	-1.085	-1.300	0.877
H11	-1.085	-1.300	-0.877
H12	-3.339	-0.676	0.000
H13	-2.637	0.685	0.883
H14	-2.637	0.685	-0.883
H15	3.204	0.223	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5147	2.5335	3.8918	1.4106	1.1031	1.1031	2.1335	2.1335	2.7631	2.7631	4.7043	4.2135	4.2135	1.9352
C2	1.5147		1.5228	2.5364	2.3711	2.1511	2.1511	1.0973	1.0973	2.1537	2.1537	3.4908	2.8024	2.8024	3.2063
C3	2.5335	1.5228		1.5228	3.7453	2.7689	2.7689	2.1620	2.1620	1.0982	1.0982	2.1772	2.1723	2.1723	4.4517
C4	3.8918	2.5364	1.5228		4.9073	4.1861	4.1861	2.7788	2.7788	2.1545	2.1545	1.0940	1.0953	1.0953	5.7263
O5	1.4106	2.3711	3.7453	4.9073		2.0828	2.0828	2.5865	2.5865	4.0498	4.0498	5.8435	5.0647	5.0647	0.9582
H6	1.1031	2.1511	2.7689	4.1861	2.0828		1.7726	2.4882	3.0504	2.5416	3.0932	4.8686	4.4063	4.7482	2.3203
H7	1.1031	2.1511	2.7689	4.1861	2.0828	1.7726		3.0504	2.4882	3.0932	2.5416	4.8686	4.7482	4.4063	2.3203
H8	2.1335	1.0973	2.1620	2.7788	2.5865	2.4882	3.0504		1.7566	2.5147	3.0665	3.7850	2.5965	3.1375	3.4667
H9	2.1335	1.0973	2.1620	2.7788	2.5865	3.0504	2.4882	1.7566		3.0665	2.5147	3.7850	3.1375	2.5965	3.4667
H10	2.7631	2.1537	1.0982	2.1545	4.0498	2.5416	3.0932	2.5147	3.0665		1.7533	2.4976	2.5199	3.0734	4.6357
H11	2.7631	2.1537	1.0982	2.1545	4.0498	3.0932	2.5416	3.0665	2.5147	1.7533		2.4976	3.0734	2.5199	4.6357
H12	4.7043	3.4908	2.1772	1.0940	5.8435	4.8686	4.8686	3.7850	3.7850	2.4976	2.4976		1.7682	1.7682	6.6051
H13	4.2135	2.8024	2.1723	1.0953	5.0647	4.4063	4.7482	2.5965	3.1375	2.5199	3.0734	1.7682		1.7658	5.9257
H14	4.2135	2.8024	2.1723	1.0953	5.0647	4.7482	4.4063	3.1375	2.5965	3.0734	2.5199	1.7682	1.7658		5.9257
H15	1.9352	3.2063	4.4517	5.7263	0.9582	2.3203	2.3203	3.4667	3.4667	4.6357	4.6357	6.6051	5.9257	5.9257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.036	C1	C2	H8	108.468
C1	C2	H9	108.468	C1	O5	H15	108.044
C2	C1	O5	108.245	C2	C1	H6	109.509
C2	C1	H7	109.509	C2	C3	C4	112.776
C2	C3	H10	109.443	C2	C3	H11	109.443
C3	C2	H8	110.146	C3	C2	H9	110.146
C3	C4	H12	111.564	C3	C4	H13	111.095
C3	C4	H14	111.095	C4	C3	H10	109.511
C4	C3	H11	109.511	O5	C1	H6	111.320
O5	C1	H7	111.320	H6	C1	H7	106.919
H8	C2	H9	106.335	H10	C3	H11	105.927
H12	C4	H13	107.736	H12	C4	H14	107.736
H13	C4	H14	107.429

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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	-0.096
2	C	-0.210
3	C	-0.229
4	C	-0.441
5	O	-0.449
6	H	0.104
7	H	0.104
8	H	0.130
9	H	0.130
10	H	0.122
11	H	0.122
12	H	0.136
13	H	0.139
14	H	0.139
15	H	0.301

	x	y	z	Total
	0.298	-1.353	0.000	1.386
CHELPG
AIM
ESP

	x	y	z
x	8.678	0.064	0.000
y	0.064	6.834	0.000
z	0.000	0.000	6.466

<r²>	185.429
(<r²>)^1/2	13.617

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

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

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