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	hartrees
Energy at 0K	-231.232086
Energy at 298.15K	-231.237924
Nuclear repulsion energy	154.954842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3174	3048	21.86
2	A'	3170	3044	1.62
3	A'	3128	3004	14.67
4	A'	3036	2916	13.70
5	A'	2917	2802	178.52
6	A'	1802	1731	94.71
7	A'	1700	1633	195.07
8	A'	1512	1452	27.04
9	A'	1452	1394	5.50
10	A'	1436	1379	0.80
11	A'	1336	1283	2.54
12	A'	1328	1275	25.45
13	A'	1149	1103	5.22
14	A'	1037	996	15.18
15	A'	903	867	31.06
16	A'	745	716	39.76
17	A'	396	380	3.18
18	A'	205	197	5.01
19	A"	3083	2960	14.34
20	A"	1505	1446	7.51
21	A"	1089	1046	0.79
22	A"	1038	997	2.06
23	A"	1016	976	25.92
24	A"	775	744	0.00
25	A"	253	243	4.03
26	A"	209	201	0.55
27	A"	158	152	5.88

Atom	x (Å)	y (Å)	z (Å)
C1	-1.471	0.560	0.000
C2	0.000	0.697	0.000
C3	0.806	-0.377	0.000
C4	2.300	-0.348	0.000
O5	-2.074	-0.499	0.000
H6	-2.031	1.522	0.000
H7	0.405	1.708	0.000
H8	0.325	-1.356	0.000
H9	2.692	0.674	0.000
H10	2.697	-0.873	0.879
H11	2.697	-0.873	-0.879

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4777	2.4627	3.8789	1.2186	1.1122	2.1996	2.6271	4.1647	4.4953	4.4953
C2	1.4777		1.3426	2.5256	2.3936	2.1920	1.0893	2.0783	2.6918	3.2424	3.2424
C3	2.4627	1.3426		1.4943	2.8819	3.4135	2.1231	1.0902	2.1594	2.1441	2.1441
C4	3.8789	2.5256	1.4943		4.3760	4.7167	2.7951	2.2171	1.0944	1.0985	1.0985
O5	1.2186	2.3936	2.8819	4.3760		2.0212	3.3188	2.5475	4.9077	4.8659	4.8659
H6	1.1122	2.1920	3.4135	4.7167	2.0212		2.4432	3.7193	4.7980	5.3726	5.3726
H7	2.1996	1.0893	2.1231	2.7951	3.3188	2.4432		3.0648	2.5091	3.5619	3.5619
H8	2.6271	2.0783	1.0902	2.2171	2.5475	3.7193	3.0648		3.1180	2.5754	2.5754
H9	4.1647	2.6918	2.1594	1.0944	4.9077	4.7980	2.5091	3.1180		1.7795	1.7795
H10	4.4953	3.2424	2.1441	1.0985	4.8659	5.3726	3.5619	2.5754	1.7795		1.7573
H11	4.4953	3.2424	2.1441	1.0985	4.8659	5.3726	3.5619	2.5754	1.7795	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.588	C1	C2	H7	117.134
C2	C1	O5	124.902	C2	C1	H6	114.904
C2	C3	C4	125.730	C2	C3	H8	116.983
C3	C2	H7	121.278	C3	C4	H9	112.137
C3	C4	H10	110.644	C3	C4	H11	110.644
C4	C3	H8	117.288	O5	C1	H6	120.194
H9	C4	H10	108.483	H9	C4	H11	108.483
H10	C4	H11	106.239

All results from a given calculation for C₄H₆O (cis-2-butenal)

using model chemistry: B3LYP/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	0.221
2	C	-0.174
3	C	-0.047
4	C	-0.498
5	O	-0.409
6	H	0.100
7	H	0.130
8	H	0.170
9	H	0.163
10	H	0.172
11	H	0.172

	x	y	z	Total
	2.841	1.261	0.000	3.108
CHELPG
AIM
ESP

	x	y	z
x	9.636	-1.149	0.000
y	-1.149	7.114	0.000
z	0.000	0.000	3.567

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6O (cis-2-butenal)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₄H₆O (cis-2-butenal)