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	hartrees
Energy at 0K	-233.384675
Energy at 298.15K	-233.395658
HF Energy	-233.384675
Nuclear repulsion energy	183.676150

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3720	3697	18.66
2	A'	3048	3029	35.05
3	A'	2969	2951	59.98
4	A'	2964	2946	20.86
5	A'	2954	2936	19.65
6	A'	2903	2885	59.33
7	A'	1446	1437	2.97
8	A'	1433	1424	5.34
9	A'	1422	1413	0.54
10	A'	1415	1407	0.35
11	A'	1384	1376	5.59
12	A'	1341	1332	2.87
13	A'	1327	1319	4.80
14	A'	1255	1248	24.68
15	A'	1201	1193	19.12
16	A'	1079	1073	2.61
17	A'	1051	1045	0.98
18	A'	1026	1020	93.69
19	A'	986	980	5.88
20	A'	882	876	11.51
21	A'	428	426	12.33
22	A'	386	384	0.09
23	A'	181	180	2.13
24	A"	3041	3023	56.47
25	A"	3018	3000	36.45
26	A"	2985	2967	3.15
27	A"	2938	2920	40.11
28	A"	1423	1414	7.40
29	A"	1269	1261	0.05
30	A"	1258	1250	1.14
31	A"	1191	1184	0.00
32	A"	1131	1124	0.76
33	A"	915	909	0.00
34	A"	782	777	0.60
35	A"	714	710	2.23
36	A"	285	283	99.81
37	A"	238	236	0.97
38	A"	107	106	0.06
39	A"	99	99	6.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.356	-0.353	0.000
C2	0.000	0.341	0.000
C3	-1.176	-0.644	0.000
C4	-2.540	0.056	0.000
O5	2.377	0.660	0.000
H6	1.450	-1.003	0.899
H7	1.450	-1.003	-0.899
H8	-0.059	1.001	0.889
H9	-0.059	1.001	-0.889
H10	-1.102	-1.307	0.887
H11	-1.102	-1.307	-0.887
H12	-3.369	-0.676	0.000
H13	-2.658	0.699	0.893
H14	-2.658	0.699	-0.893
H15	3.243	0.217	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5234	2.5487	3.9173	1.4382	1.1134	1.1134	2.1508	2.1508	2.7823	2.7823	4.7362	4.2445	4.2445	1.9712
C2	1.5234		1.5339	2.5556	2.3986	2.1715	2.1715	1.1088	1.1088	2.1719	2.1719	3.5191	2.8265	2.8265	3.2455
C3	2.5487	1.5339		1.5329	3.7848	2.7981	2.7981	2.1783	2.1783	1.1095	1.1095	2.1934	2.1904	2.1904	4.5021
C4	3.9173	2.5556	1.5329		4.9540	4.2240	4.2240	2.7998	2.7998	2.1699	2.1699	1.1060	1.1071	1.1071	5.7850
O5	1.4382	2.3986	3.7848	4.9540		2.1058	2.1058	2.6155	2.6155	4.0943	4.0943	5.8995	5.1137	5.1137	0.9724
H6	1.1134	2.1715	2.7981	4.2240	2.1058		1.7983	2.5083	3.0803	2.5700	3.1295	4.9125	4.4459	4.7935	2.3483
H7	1.1134	2.1715	2.7981	4.2240	2.1058	1.7983		3.0803	2.5083	3.1295	2.5700	4.9125	4.7935	4.4459	2.3483
H8	2.1508	1.1088	2.1783	2.7998	2.6155	2.5083	3.0803		1.7775	2.5333	3.0934	3.8159	2.6164	3.1655	3.5081
H9	2.1508	1.1088	2.1783	2.7998	2.6155	3.0803	2.5083	1.7775		3.0934	2.5333	3.8159	3.1655	2.6164	3.5081
H10	2.7823	2.1719	1.1095	2.1699	4.0943	2.5700	3.1295	2.5333	3.0934		1.7733	2.5142	2.5385	3.1002	4.6897
H11	2.7823	2.1719	1.1095	2.1699	4.0943	3.1295	2.5700	3.0934	2.5333	1.7733		2.5142	3.1002	2.5385	4.6897
H12	4.7362	3.5191	2.1934	1.1060	5.8995	4.9125	4.9125	3.8159	3.8159	2.5142	2.5142		1.7874	1.7874	6.6721
H13	4.2445	2.8265	2.1904	1.1071	5.1137	4.4459	4.7935	2.6164	3.1655	2.5385	3.1002	1.7874		1.7861	5.9874
H14	4.2445	2.8265	2.1904	1.1071	5.1137	4.7935	4.4459	3.1655	2.6164	3.1002	2.5385	1.7874	1.7861		5.9874
H15	1.9712	3.2455	4.5021	5.7850	0.9724	2.3483	2.3483	3.5081	3.5081	4.6897	4.6897	6.6721	5.9874	5.9874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.952	C1	C2	H8	108.567
C1	C2	H9	108.567	C1	O5	H15	108.154
C2	C1	O5	108.138	C2	C1	H6	109.903
C2	C1	H7	109.903	C2	C3	C4	112.886
C2	C3	H10	109.450	C2	C3	H11	109.450
C3	C2	H8	109.989	C3	C2	H9	109.989
C3	C4	H12	111.415	C3	C4	H13	111.112
C3	C4	H14	111.112	C4	C3	H10	109.367
C4	C3	H11	109.367	O5	C1	H6	110.591
O5	C1	H7	110.591	H6	C1	H7	107.717
H8	C2	H9	106.559	H10	C3	H11	106.093
H12	C4	H13	107.739	H12	C4	H14	107.739
H13	C4	H14	107.545

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

using model chemistry: PBEPBE/aug-cc-pVDZ

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	1.108
2	C	0.576
3	C	0.886
4	C	0.543
5	O	-0.468
6	H	-0.365
7	H	-0.365
8	H	-0.339
9	H	-0.339
10	H	-0.373
11	H	-0.373
12	H	-0.215
13	H	-0.194
14	H	-0.194
15	H	0.113

	x	y	z	Total
	0.106	-1.487	0.000	1.491
CHELPG
AIM
ESP

	x	y	z
x	10.869	0.105	0.000
y	0.105	8.687	0.000
z	0.000	0.000	7.974

<r²>	189.498
(<r²>)^1/2	13.766

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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