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	hartrees
Energy at 0K	-230.053580
Energy at 298.15K	-230.059333
HF Energy	-230.053580
Nuclear repulsion energy	156.289315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3085	3050	8.88
2	A'	3068	3032	7.34
3	A'	3047	3012	2.26
4	A'	2958	2924	2.77
5	A'	2808	2775	150.78
6	A'	1762	1742	99.74
7	A'	1666	1647	245.85
8	A'	1408	1392	41.85
9	A'	1379	1363	3.18
10	A'	1339	1323	11.38
11	A'	1269	1255	2.92
12	A'	1263	1249	32.11
13	A'	1136	1123	2.77
14	A'	1016	1004	8.14
15	A'	877	867	44.09
16	A'	738	729	35.65
17	A'	391	387	3.69
18	A'	196	194	5.42
19	A"	3015	2980	1.53
20	A"	1396	1380	15.04
21	A"	1030	1018	1.57
22	A"	999	987	1.59
23	A"	965	954	39.19
24	A"	752	744	0.04
25	A"	244	241	3.32
26	A"	203	200	2.17
27	A"	151	149	6.48

Atom	x (Å)	y (Å)	z (Å)
C1	-1.450	0.559	0.000
C2	0.000	0.700	0.000
C3	0.796	-0.372	0.000
C4	2.262	-0.349	0.000
O5	-2.039	-0.502	0.000
H6	-2.027	1.521	0.000
H7	0.414	1.715	0.000
H8	0.290	-1.348	0.000
H9	2.664	0.674	0.000
H10	2.662	-0.886	0.878
H11	2.662	-0.886	-0.878

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4572	2.4319	3.8219	1.2137	1.1214	2.1940	2.5818	4.1161	4.4461	4.4461
C2	1.4572		1.3357	2.4938	2.3675	2.1868	1.0963	2.0692	2.6644	3.2206	3.2206
C3	2.4319	1.3357		1.4659	2.8386	3.3991	2.1221	1.1000	2.1406	2.1248	2.1248
C4	3.8219	2.4938	1.4659		4.3040	4.6792	2.7711	2.2108	1.0992	1.1034	1.1034
O5	1.2137	2.3675	2.8386	4.3040		2.0229	3.3072	2.4779	4.8482	4.7978	4.7978
H6	1.1214	2.1868	3.3991	4.6792	2.0229		2.4491	3.6877	4.7673	5.3431	5.3431
H7	2.1940	1.0963	2.1221	2.7711	3.3072	2.4491		3.0663	2.4796	3.5480	3.5480
H8	2.5818	2.0692	1.1000	2.2108	2.4779	3.6877	3.0663		3.1187	2.5714	2.5714
H9	4.1161	2.6644	2.1406	1.0992	4.8482	4.7673	2.4796	3.1187		1.7891	1.7891
H10	4.4461	3.2206	2.1248	1.1034	4.7978	5.3431	3.5480	2.5714	1.7891		1.7553
H11	4.4461	3.2206	2.1248	1.1034	4.7978	5.3431	3.5480	2.5714	1.7891	1.7553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.025	C1	C2	H7	117.769
C2	C1	O5	124.602	C2	C1	H6	115.386
C2	C3	C4	125.720	C2	C3	H8	115.981
C3	C2	H7	121.206	C3	C4	H9	112.340
C3	C4	H10	110.792	C3	C4	H11	110.792
C4	C3	H8	118.300	O5	C1	H6	120.012
H9	C4	H10	108.634	H9	C4	H11	108.634
H10	C4	H11	105.378

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

using model chemistry: SVWN/TZVP

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	0.032
2	C	-0.148
3	C	-0.105
4	C	-0.539
5	O	-0.260
6	H	0.084
7	H	0.176
8	H	0.202
9	H	0.179
10	H	0.189
11	H	0.189

	x	y	z	Total
	3.176	1.270	0.000	3.420
CHELPG
AIM
ESP

	x	y	z
x	11.109	-1.258	0.000
y	-1.258	8.228	0.000
z	0.000	0.000	4.952

<r²>	144.466
(<r²>)^1/2	12.019

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

using model chemistry: SVWN/TZVP

States and conformations

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