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	hartrees
Energy at 0K	-230.946414
Energy at 298.15K	-230.952160
Nuclear repulsion energy	154.312456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3098	3056	19.67
2	A'	3090	3048	6.18
3	A'	3070	3028	7.25
4	A'	2968	2927	10.16
5	A'	2810	2771	185.89
6	A'	1740	1717	75.93
7	A'	1644	1622	194.34
8	A'	1444	1424	31.17
9	A'	1396	1377	3.77
10	A'	1365	1346	1.26
11	A'	1283	1265	3.45
12	A'	1273	1255	22.10
13	A'	1120	1105	4.00
14	A'	1007	994	10.31
15	A'	875	863	37.05
16	A'	726	716	33.39
17	A'	385	380	3.13
18	A'	196	194	4.68
19	A"	3024	2982	8.98
20	A"	1437	1417	8.27
21	A"	1037	1023	1.10
22	A"	998	985	0.56
23	A"	978	964	25.94
24	A"	745	735	0.04
25	A"	250	246	3.18
26	A"	204	202	1.06
27	A"	160	158	5.05

Atom	x (Å)	y (Å)	z (Å)
C1	-1.473	0.567	0.000
C2	0.000	0.706	0.000
C3	0.809	-0.377	0.000
C4	2.301	-0.356	0.000
O5	-2.076	-0.504	0.000
H6	-2.036	1.539	0.000
H7	0.412	1.723	0.000
H8	0.312	-1.358	0.000
H9	2.705	0.668	0.000
H10	2.699	-0.891	0.882
H11	2.699	-0.891	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4793	2.4694	3.8849	1.2293	1.1232	2.2114	2.6247	4.1787	4.5062	4.5062
C2	1.4793		1.3523	2.5343	2.4032	2.1997	1.0973	2.0875	2.7050	3.2577	3.2577
C3	2.4694	1.3523		1.4921	2.8878	3.4301	2.1378	1.0991	2.1650	2.1478	2.1478
C4	3.8849	2.5343	1.4921		4.3795	4.7328	2.8090	2.2270	1.1008	1.1054	1.1054
O5	1.2293	2.4032	2.8878	4.3795		2.0431	3.3396	2.5360	4.9224	4.8712	4.8712
H6	1.1232	2.1997	3.4301	4.7328	2.0431		2.4553	3.7286	4.8201	5.3945	5.3945
H7	2.2114	1.0973	2.1378	2.8090	3.3396	2.4553		3.0826	2.5237	3.5833	3.5833
H8	2.6247	2.0875	1.0991	2.2270	2.5360	3.7286	3.0826		3.1352	2.5871	2.5871
H9	4.1787	2.7050	2.1650	1.1008	4.9224	4.8201	2.5237	3.1352		1.7910	1.7910
H10	4.5062	3.2577	2.1478	1.1054	4.8712	5.3945	3.5833	2.5871	1.7910		1.7633
H11	4.5062	3.2577	2.1478	1.1054	4.8712	5.3945	3.5833	2.5871	1.7910	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.332	C1	C2	H7	117.470
C2	C1	O5	124.802	C2	C1	H6	114.698
C2	C3	C4	125.916	C2	C3	H8	116.377
C3	C2	H7	121.198	C3	C4	H9	112.343
C3	C4	H10	110.678	C3	C4	H11	110.678
C4	C3	H8	117.708	O5	C1	H6	120.499
H9	C4	H10	108.544	H9	C4	H11	108.544
H10	C4	H11	105.807

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

using model chemistry: PBEPBE/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	0.227
2	C	-0.134
3	C	-0.029
4	C	-0.416
5	O	-0.386
6	H	0.067
7	H	0.096
8	H	0.135
9	H	0.136
10	H	0.151
11	H	0.151

	x	y	z	Total
	2.889	1.123	0.000	3.100
CHELPG
AIM
ESP

	x	y	z
x	10.289	-1.219	0.000
y	-1.219	7.380	0.000
z	0.000	0.000	3.698

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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