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	hartrees
Energy at 0K	-229.702284
Energy at 298.15K	-229.708408
Nuclear repulsion energy	155.817451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3354	3028	19.02
2	A'	3347	3022	0.07
3	A'	3276	2958	21.02
4	A'	3218	2906	116.14
5	A'	3184	2875	23.32
6	A'	1897	1713	65.02
7	A'	1839	1661	286.99
8	A'	1642	1483	25.27
9	A'	1587	1433	2.42
10	A'	1563	1412	11.30
11	A'	1472	1329	3.54
12	A'	1461	1319	37.43
13	A'	1245	1124	7.66
14	A'	1133	1023	25.21
15	A'	988	892	17.18
16	A'	802	725	56.53
17	A'	433	391	4.34
18	A'	226	204	8.07
19	A"	3240	2925	20.84
20	A"	1637	1478	11.74
21	A"	1232	1113	0.32
22	A"	1163	1050	16.40
23	A"	1123	1014	45.31
24	A"	891	805	1.29
25	A"	278	251	11.49
26	A"	212	192	0.11
27	A"	152	138	11.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.462	0.562	0.000
C2	0.000	0.684	0.000
C3	0.799	-0.380	0.000
C4	2.294	-0.338	0.000
O5	-2.070	-0.496	0.000
H6	-2.016	1.495	0.000
H7	0.402	1.681	0.000
H8	0.340	-1.354	0.000
H9	2.671	0.676	0.000
H10	2.689	-0.850	0.872
H11	2.689	-0.850	-0.872

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4668	2.4488	3.8618	1.2204	1.0846	2.1736	2.6300	4.1340	4.4704	4.4704
C2	1.4668		1.3303	2.5112	2.3827	2.1725	1.0748	2.0659	2.6708	3.2165	3.2165
C3	2.4488	1.3303		1.4954	2.8712	3.3814	2.0985	1.0764	2.1490	2.1343	2.1343
C4	3.8618	2.5112	1.4954		4.3665	4.6829	2.7671	2.2013	1.0822	1.0856	1.0856
O5	1.2204	2.3827	2.8712	4.3665		1.9912	3.2938	2.5583	4.8834	4.8514	4.8514
H6	1.0846	2.1725	3.3814	4.6829	1.9912		2.4247	3.6962	4.7574	5.3286	5.3286
H7	2.1736	1.0748	2.0985	2.7671	3.2938	2.4247		3.0351	2.4815	3.5211	3.5211
H8	2.6300	2.0659	1.0764	2.2013	2.5583	3.6962	3.0351		3.0902	2.5555	2.5555
H9	4.1340	2.6708	2.1490	1.0822	4.8834	4.7574	2.4815	3.0902		1.7576	1.7576
H10	4.4704	3.2165	2.1343	1.0856	4.8514	5.3286	3.5211	2.5555	1.7576		1.7437
H11	4.4704	3.2165	2.1343	1.0856	4.8514	5.3286	3.5211	2.5555	1.7576	1.7437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.130	C1	C2	H7	116.730
C2	C1	O5	124.671	C2	C1	H6	115.943
C2	C3	C4	125.326	C2	C3	H8	117.884
C3	C2	H7	121.139	C3	C4	H9	111.974
C3	C4	H10	110.565	C3	C4	H11	110.565
C4	C3	H8	116.789	O5	C1	H6	119.386
H9	C4	H10	108.350	H9	C4	H11	108.350
H10	C4	H11	106.862

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

using model chemistry: HF/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	0.312
2	C	-0.303
3	C	-0.076
4	C	-0.515
5	O	-0.539
6	H	0.159
7	H	0.191
8	H	0.229
9	H	0.175
10	H	0.183
11	H	0.183

	x	y	z	Total
	3.228	1.836	0.000	3.714
CHELPG
AIM
ESP

	x	y	z
x	8.608	-1.033	0.000
y	-1.033	6.874	0.000
z	0.000	0.000	3.247

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-31G

States and conformations

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