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	hartrees
Energy at 0K	-228.515660
Energy at 298.15K	-228.521847
Nuclear repulsion energy	156.293346

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3360	3033	10.26
2	A'	3338	3013	0.78
3	A'	3271	2952	15.23
4	A'	3191	2880	8.06
5	A'	3183	2873	142.21
6	A'	1911	1725	60.97
7	A'	1832	1653	185.52
8	A'	1654	1493	23.20
9	A'	1582	1428	6.10
10	A'	1570	1417	7.64
11	A'	1475	1332	4.07
12	A'	1454	1313	33.68
13	A'	1227	1108	6.12
14	A'	1091	985	31.41
15	A'	967	873	20.24
16	A'	802	724	52.73
17	A'	435	393	3.72
18	A'	229	207	7.75
19	A"	3235	2920	15.18
20	A"	1653	1492	10.85
21	A"	1238	1117	0.41
22	A"	1187	1071	15.05
23	A"	1135	1024	50.58
24	A"	902	814	0.73
25	A"	297	268	13.80
26	A"	226	204	0.03
27	A"	164	148	6.12

Atom	x (Å)	y (Å)	z (Å)
C1	-1.465	0.548	0.000
C2	0.000	0.702	0.000
C3	0.785	-0.360	0.000
C4	2.286	-0.334	0.000
O5	-2.042	-0.520	0.000
H6	-2.020	1.480	0.000
H7	0.391	1.701	0.000
H8	0.315	-1.328	0.000
H9	2.669	0.679	0.000
H10	2.670	-0.851	0.874
H11	2.670	-0.851	-0.874

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4728	2.4256	3.8530	1.2139	1.0852	2.1853	2.5855	4.1353	4.4519	4.4519
C2	1.4728		1.3207	2.5100	2.3796	2.1642	1.0729	2.0544	2.6687	3.2105	3.2105
C3	2.4256	1.3207		1.5017	2.8307	3.3542	2.0985	1.0758	2.1514	2.1357	2.1357
C4	3.8530	2.5100	1.5017		4.3317	4.6723	2.7806	2.2077	1.0824	1.0859	1.0859
O5	1.2139	2.3796	2.8307	4.3317		2.0007	3.2946	2.4910	4.8604	4.8038	4.8038
H6	1.0852	2.1642	3.3542	4.6723	2.0007		2.4210	3.6518	4.7562	5.3098	5.3098
H7	2.1853	1.0729	2.0985	2.7806	3.2946	2.4210		3.0301	2.4962	3.5314	3.5314
H8	2.5855	2.0544	1.0758	2.2077	2.4910	3.6518	3.0301		3.0930	2.5576	2.5576
H9	4.1353	2.6687	2.1514	1.0824	4.8604	4.7562	2.4962	3.0930		1.7616	1.7616
H10	4.4519	3.2105	2.1357	1.0859	4.8038	5.3098	3.5314	2.5576	1.7616		1.7486
H11	4.4519	3.2105	2.1357	1.0859	4.8038	5.3098	3.5314	2.5576	1.7616	1.7486

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.428	C1	C2	H7	117.415
C2	C1	O5	124.397	C2	C1	H6	114.732
C2	C3	C4	125.449	C2	C3	H8	117.660
C3	C2	H7	122.157	C3	C4	H9	111.691
C3	C4	H10	110.217	C3	C4	H11	110.217
C4	C3	H8	116.891	O5	C1	H6	120.871
H9	C4	H10	108.669	H9	C4	H11	108.669
H10	C4	H11	107.253

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

using model chemistry: HF/3-21G*

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	0.362
2	C	-0.415
3	C	-0.134
4	C	-0.639
5	O	-0.555
6	H	0.195
7	H	0.233
8	H	0.270
9	H	0.222
10	H	0.231
11	H	0.231

	x	y	z	Total
	2.753	1.620	0.000	3.194
CHELPG
AIM
ESP

	x	y	z
x	8.051	-1.060	0.000
y	-1.060	6.518	0.000
z	0.000	0.000	2.903

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/3-21G*

States and conformations

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