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	hartrees
Energy at 0K	-269.187518
Energy at 298.15K	-269.193007
HF Energy	-269.187518
Nuclear repulsion energy	193.941928

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3107	5.88
2	A'	3211	3041	2.67
3	A'	3194	3024	5.37
4	A'	3183	3014	4.63
5	A'	3166	2998	5.71
6	A'	2978	2820	95.72
7	A'	1864	1765	352.45
8	A'	1759	1666	50.36
9	A'	1705	1615	21.17
10	A'	1474	1396	3.46
11	A'	1436	1360	2.41
12	A'	1335	1264	2.96
13	A'	1332	1261	3.43
14	A'	1268	1201	3.81
15	A'	1202	1138	28.57
16	A'	1141	1081	99.63
17	A'	970	918	4.72
18	A'	605	573	15.53
19	A'	434	411	0.55
20	A'	386	366	4.40
21	A'	151	143	5.90
22	A"	1056	1000	28.01
23	A"	1034	979	10.59
24	A"	998	945	26.09
25	A"	973	921	26.26
26	A"	880	833	7.49
27	A"	651	616	1.84
28	A"	276	262	7.21
29	A"	198	188	1.41
30	A"	92	87	2.85

Atom	x (Å)	y (Å)
C1	-1.105	-1.585
O2	-1.089	-2.794
C3	0.101	-0.742
C4	0.000	0.596
C5	1.132	1.511
C6	0.992	2.840
H7	-2.065	-1.025
H8	1.061	-1.252
H9	-0.994	1.049
H10	2.125	1.064
H11	0.009	3.303
H12	1.850	3.504

	C1	O2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2093	1.4708	2.4448	3.8197	4.8965	1.1117	2.1913	2.6364	4.1769	5.0133	5.8844
O2	1.2093		2.3718	3.5607	4.8443	6.0060	2.0207	2.6457	3.8444	5.0210	6.1952	6.9498
C3	1.4708	2.3718		1.3418	2.4781	3.6911	2.1841	1.0876	2.0988	2.7127	4.0461	4.5922
C4	2.4448	3.5607	1.3418		1.4558	2.4534	2.6253	2.1310	1.0919	2.1756	2.7070	3.4464
C5	3.8197	4.8443	2.4781	1.4558		1.3359	4.0810	2.7641	2.1754	1.0885	2.1148	2.1181
C6	4.8965	6.0060	3.6911	2.4534	1.3359		4.9280	4.0923	2.6741	2.1059	1.0871	1.0845
H7	1.1117	2.0207	2.1841	2.6253	4.0810	4.9280		3.1344	2.3346	4.6817	4.7994	5.9865
H8	2.1913	2.6457	1.0876	2.1310	2.7641	4.0923	3.1344		3.0849	2.5486	4.6750	4.8209
H9	2.6364	3.8444	2.0988	1.0919	2.1754	2.6741	2.3346	3.0849		3.1182	2.4669	3.7564
H10	4.1769	5.0210	2.7127	2.1756	1.0885	2.1059	4.6817	2.5486	3.1182		3.0803	2.4553
H11	5.0133	6.1952	4.0461	2.7070	2.1148	1.0871	4.7994	4.6750	2.4669	3.0803		1.8517
H12	5.8844	6.9498	4.5922	3.4464	2.1181	1.0845	5.9865	4.8209	3.7564	2.4553	1.8517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	120.669	C1	C3	H8	117.068
O2	C1	C3	124.206	O2	C1	H7	121.006
C3	C1	H7	114.788	C3	C4	C5	124.648
C3	C4	H9	118.811	C4	C3	H8	122.263
C4	C5	C6	122.943	C4	C5	H10	116.803
C5	C4	H9	116.541	C5	C6	H11	121.230
C5	C6	H12	121.764	C6	C5	H10	120.254
H11	C6	H12	117.007

All results from a given calculation for C₅H₆O (Pentadienal)

using model chemistry: M06-2X/6-31G*

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	0.235
2	O	-0.424
3	C	-0.210
4	C	-0.132
5	C	-0.096
6	C	-0.375
7	H	0.123
8	H	0.184
9	H	0.168
10	H	0.173
11	H	0.173
12	H	0.180

	x	y	z	Total
	0.883	3.728	0.000	3.831
CHELPG
AIM
ESP

	x	y	z
x	7.856	2.426	0.000
y	2.426	16.119	0.000
z	0.000	0.000	3.088

<r²>	241.179
(<r²>)^1/2	15.530

All results from a given calculation for C5H6O (Pentadienal)

using model chemistry: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₅H₆O (Pentadienal)