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	hartrees
Energy at 0K	-229.900365
Energy at 298.15K	-229.906240
Nuclear repulsion energy	155.221653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3121	3058	11.53
2	A'	3092	3030	10.93
3	A'	3070	3008	1.79
4	A'	2970	2910	4.84
5	A'	2885	2827	156.48
6	A'	1720	1685	44.13
7	A'	1656	1622	220.92
8	A'	1460	1431	39.22
9	A'	1400	1372	4.24
10	A'	1394	1366	19.21
11	A'	1304	1278	2.42
12	A'	1298	1272	34.02
13	A'	1166	1142	3.34
14	A'	1050	1029	5.18
15	A'	909	890	39.56
16	A'	744	729	30.37
17	A'	399	391	3.93
18	A'	199	195	6.42
19	A"	3036	2975	4.79
20	A"	1451	1421	17.38
21	A"	1068	1046	0.14
22	A"	1024	1003	1.70
23	A"	990	970	42.37
24	A"	783	767	0.01
25	A"	274	268	5.47
26	A"	211	207	1.50
27	A"	165	162	6.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.447	0.577	0.000
C2	0.000	0.718	0.000
C3	0.793	-0.372	0.000
C4	2.267	-0.365	0.000
O5	-2.045	-0.516	0.000
H6	-2.028	1.532	0.000
H7	0.421	1.732	0.000
H8	0.273	-1.344	0.000
H9	2.681	0.658	0.000
H10	2.667	-0.902	0.882
H11	2.667	-0.902	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4543	2.4333	3.8322	1.2457	1.1169	2.1964	2.5794	4.1288	4.4607	4.4607
C2	1.4543		1.3476	2.5124	2.3881	2.1852	1.0978	2.0803	2.6812	3.2430	3.2430
C3	2.4333	1.3476		1.4739	2.8416	3.4032	2.1359	1.1031	2.1498	2.1380	2.1380
C4	3.8322	2.5124	1.4739		4.3145	4.6952	2.7933	2.2217	1.1030	1.1074	1.1074
O5	1.2457	2.3881	2.8416	4.3145		2.0474	3.3365	2.4614	4.8689	4.8093	4.8093
H6	1.1169	2.1852	3.4032	4.6952	2.0474		2.4575	3.6832	4.7891	5.3617	5.3617
H7	2.1964	1.0978	2.1359	2.7933	3.3365	2.4575		3.0796	2.5016	3.5722	3.5722
H8	2.5794	2.0803	1.1031	2.2217	2.4614	3.6832	3.0796		3.1312	2.5894	2.5894
H9	4.1288	2.6812	2.1498	1.1030	4.8689	4.7891	2.5016	3.1312		1.7921	1.7921
H10	4.4607	3.2430	2.1380	1.1074	4.8093	5.3617	3.5722	2.5894	1.7921		1.7633
H11	4.4607	3.2430	2.1380	1.1074	4.8093	5.3617	3.5722	2.5894	1.7921	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.510	C1	C2	H7	118.107
C2	C1	O5	124.196	C2	C1	H6	115.777
C2	C3	C4	125.793	C2	C3	H8	115.809
C3	C2	H7	121.382	C3	C4	H9	112.279
C3	C4	H10	111.045	C3	C4	H11	111.045
C4	C3	H8	118.398	O5	C1	H6	120.028
H9	C4	H10	108.336	H9	C4	H11	108.336
H10	C4	H11	105.520

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

using model chemistry: LSDA/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	0.089
2	C	-0.132
3	C	-0.072
4	C	-0.583
5	O	-0.360
6	H	0.124
7	H	0.154
8	H	0.192
9	H	0.185
10	H	0.202
11	H	0.202

	x	y	z	Total
	3.240	1.321	0.000	3.499
CHELPG
AIM
ESP

	x	y	z
x	10.032	-1.161	0.000
y	-1.161	7.295	0.000
z	0.000	0.000	3.428

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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