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	hartrees
Energy at 0K	-231.146869
Energy at 298.15K	-231.152624
Nuclear repulsion energy	153.772789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3082	3058	29.25
2	A'	3077	3053	0.89
3	A'	3046	3022	13.27
4	A'	2952	2929	14.13
5	A'	2791	2769	194.84
6	A'	1717	1704	66.87
7	A'	1623	1610	192.76
8	A'	1458	1447	28.82
9	A'	1403	1392	3.47
10	A'	1381	1370	0.44
11	A'	1293	1283	4.75
12	A'	1283	1273	19.40
13	A'	1110	1101	3.83
14	A'	1002	994	12.99
15	A'	871	864	33.84
16	A'	723	718	34.90
17	A'	385	382	2.77
18	A'	198	197	4.66
19	A"	2994	2971	15.00
20	A"	1452	1441	6.20
21	A"	1047	1039	0.86
22	A"	999	991	1.02
23	A"	984	976	20.81
24	A"	749	744	0.05
25	A"	252	250	3.00
26	A"	204	203	0.77
27	A"	160	159	4.72

Atom	x (Å)	y (Å)	z (Å)
C1	-1.479	0.568	0.000
C2	0.000	0.700	0.000
C3	0.814	-0.382	0.000
C4	2.315	-0.353	0.000
O5	-2.094	-0.500	0.000
H6	-2.034	1.544	0.000
H7	0.409	1.717	0.000
H8	0.328	-1.365	0.000
H9	2.714	0.672	0.000
H10	2.716	-0.885	0.882
H11	2.716	-0.885	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4852	2.4824	3.9050	1.2324	1.1223	2.2104	2.6472	4.1946	4.5265	4.5265
C2	1.4852		1.3540	2.5438	2.4135	2.2022	1.0963	2.0917	2.7141	3.2660	3.2660
C3	2.4824	1.3540		1.5015	2.9104	3.4381	2.1378	1.0973	2.1725	2.1558	2.1558
C4	3.9050	2.5438	1.5015		4.4117	4.7453	2.8148	2.2299	1.1003	1.1051	1.1051
O5	1.2324	2.4135	2.9104	4.4117		2.0447	3.3437	2.5722	4.9486	4.9050	4.9050
H6	1.1223	2.2022	3.4381	4.7453	2.0447		2.4492	3.7478	4.8275	5.4073	5.4073
H7	2.2104	1.0963	2.1378	2.8148	3.3437	2.4492		3.0840	2.5310	3.5878	3.5878
H8	2.6472	2.0917	1.0973	2.2299	2.5722	3.7478	3.0840		3.1374	2.5901	2.5901
H9	4.1946	2.7141	2.1725	1.1003	4.9486	4.8275	2.5310	3.1374		1.7898	1.7898
H10	4.5265	3.2660	2.1558	1.1051	4.9050	5.4073	3.5878	2.5901	1.7898		1.7644
H11	4.5265	3.2660	2.1558	1.1051	4.9050	5.4073	3.5878	2.5901	1.7898	1.7644

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.868	C1	C2	H7	116.993
C2	C1	O5	125.004	C2	C1	H6	114.535
C2	C3	C4	125.883	C2	C3	H8	116.759
C3	C2	H7	121.139	C3	C4	H9	112.318
C3	C4	H10	110.681	C3	C4	H11	110.681
C4	C3	H8	117.357	O5	C1	H6	120.461
H9	C4	H10	108.493	H9	C4	H11	108.493
H10	C4	H11	105.936

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

using model chemistry: BLYP/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	0.253
2	C	-0.086
3	C	0.004
4	C	-0.328
5	O	-0.392
6	H	0.040
7	H	0.060
8	H	0.102
9	H	0.107
10	H	0.121
11	H	0.121

	x	y	z	Total
	2.880	1.130	0.000	3.093
CHELPG
AIM
ESP

	x	y	z
x	10.296	-1.213	0.000
y	-1.213	7.383	0.000
z	0.000	0.000	3.682

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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