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	hartrees
Energy at 0K	-42.100542
Energy at 298.15K	-42.106402
Nuclear repulsion energy	82.747072

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3136	3056	33.56
2	A'	3124	3045	4.66
3	A'	3087	3008	22.29
4	A'	2978	2902	20.54
5	A'	2939	2864	157.65
6	A'	1680	1638	43.24
7	A'	1613	1572	263.07
8	A'	1506	1468	40.62
9	A'	1436	1400	4.51
10	A'	1414	1378	7.13
11	A'	1327	1293	5.11
12	A'	1322	1288	28.99
13	A'	1141	1111	6.26
14	A'	1037	1011	11.96
15	A'	897	874	26.25
16	A'	726	708	38.42
17	A'	391	381	2.83
18	A'	199	194	6.40
19	A"	3042	2964	25.11
20	A"	1500	1462	12.52
21	A"	1093	1065	1.29
22	A"	1031	1004	9.62
23	A"	1010	984	35.91
24	A"	794	774	0.57
25	A"	258	251	7.36
26	A"	201	196	0.67
27	A"	157	153	7.19

Atom	x (Å)	y (Å)	z (Å)
C1	-1.483	0.575	0.000
C2	0.000	0.702	0.000
C3	0.820	-0.387	0.000
C4	2.331	-0.340	0.000
O5	-2.111	-0.517	0.000
H6	-2.048	1.529	0.000
H7	0.404	1.716	0.000
H8	0.347	-1.372	0.000
H9	2.711	0.688	0.000
H10	2.734	-0.861	0.882
H11	2.734	-0.861	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4886	2.4960	3.9228	1.2603	1.1085	2.2052	2.6725	4.1954	4.5418	4.5418
C2	1.4886		1.3635	2.5538	2.4384	2.2084	1.0909	2.1036	2.7107	3.2709	3.2709
C3	2.4960	1.3635		1.5122	2.9343	3.4489	2.1433	1.0930	2.1752	2.1603	2.1603
C4	3.9228	2.5538	1.5122		4.4464	4.7614	2.8177	2.2369	1.0961	1.1007	1.1007
O5	1.2603	2.4384	2.9343	4.4464		2.0475	3.3637	2.6028	4.9706	4.9372	4.9372
H6	1.1085	2.2084	3.4489	4.7614	2.0475		2.4591	3.7621	4.8321	5.4184	5.4184
H7	2.2052	1.0909	2.1433	2.8177	3.3637	2.4591		3.0885	2.5248	3.5843	3.5843
H8	2.6725	2.1036	1.0930	2.2369	2.6028	3.7621	3.0885		3.1359	2.5957	2.5957
H9	4.1954	2.7107	2.1752	1.0961	4.9706	4.8321	2.5248	3.1359		1.7832	1.7832
H10	4.5418	3.2709	2.1603	1.1007	4.9372	5.4184	3.5843	2.5957	1.7832		1.7633
H11	4.5418	3.2709	2.1603	1.1007	4.9372	5.4184	3.5843	2.5957	1.7832	1.7633

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.065	C1	C2	H7	116.653
C2	C1	O5	124.802	C2	C1	H6	115.718
C2	C3	C4	125.185	C2	C3	H8	117.392
C3	C2	H7	121.282	C3	C4	H9	112.025
C3	C4	H10	110.554	C3	C4	H11	110.554
C4	C3	H8	117.423	O5	C1	H6	119.480
H9	C4	H10	108.532	H9	C4	H11	108.532
H10	C4	H11	106.454

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

using model chemistry: B3LYP/CEP-121G

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	-0.144
2	C	-0.048
3	C	0.033
4	C	-0.609
5	O	-0.162
6	H	0.078
7	H	0.158
8	H	0.178
9	H	0.171
10	H	0.173
11	H	0.173

	x	y	z	Total
	3.322	1.583	0.000	3.680
CHELPG
AIM
ESP

	x	y	z
x	10.443	-1.175	0.000
y	-1.175	7.867	0.000
z	0.000	0.000	4.263

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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