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	hartrees
Energy at 0K	-231.298319
Energy at 298.15K	-231.304178
Nuclear repulsion energy	155.269025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3043	22.94
2	A'	3141	3037	0.20
3	A'	3103	3000	15.36
4	A'	3015	2915	12.65
5	A'	2881	2786	181.28
6	A'	1784	1725	105.23
7	A'	1680	1625	211.43
8	A'	1484	1434	30.73
9	A'	1431	1383	5.84
10	A'	1409	1363	1.49
11	A'	1325	1281	7.53
12	A'	1317	1273	22.36
13	A'	1138	1100	4.41
14	A'	1026	992	15.06
15	A'	892	863	33.26
16	A'	744	719	44.03
17	A'	396	383	3.07
18	A'	204	198	5.01
19	A"	3058	2957	13.86
20	A"	1477	1428	9.36
21	A"	1081	1045	1.77
22	A"	1039	1005	2.18
23	A"	1010	977	34.27
24	A"	780	754	0.13
25	A"	252	244	5.07
26	A"	207	200	0.72
27	A"	157	152	5.76

Atom	x (Å)	y (Å)	z (Å)
C1	-1.472	0.555	0.000
C2	0.000	0.693	0.000
C3	0.807	-0.375	0.000
C4	2.298	-0.343	0.000
O5	-2.071	-0.498	0.000
H6	-2.030	1.516	0.000
H7	0.402	1.703	0.000
H8	0.328	-1.353	0.000
H9	2.689	0.676	0.000
H10	2.694	-0.869	0.876
H11	2.694	-0.869	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4787	2.4613	3.8761	1.2116	1.1112	2.1978	2.6228	4.1627	4.4892	4.4892
C2	1.4787		1.3384	2.5210	2.3894	2.1906	1.0873	2.0716	2.6887	3.2348	3.2348
C3	2.4613	1.3384		1.4921	2.8805	3.4092	2.1175	1.0884	2.1560	2.1387	2.1387
C4	3.8761	2.5210	1.4921		4.3724	4.7107	2.7900	2.2142	1.0916	1.0959	1.0959
O5	1.2116	2.3894	2.8805	4.3724		2.0147	3.3109	2.5467	4.9028	4.8595	4.8595
H6	1.1112	2.1906	3.4092	4.7107	2.0147		2.4389	3.7133	4.7928	5.3639	5.3639
H7	2.1978	1.0873	2.1175	2.7900	3.3109	2.4389		3.0568	2.5069	3.5549	3.5549
H8	2.6228	2.0716	1.0884	2.2142	2.5467	3.7133	3.0568		3.1131	2.5694	2.5694
H9	4.1627	2.6887	2.1560	1.0916	4.9028	4.7928	2.5069	3.1131		1.7764	1.7764
H10	4.4892	3.2348	2.1387	1.0959	4.8595	5.3639	3.5549	2.5694	1.7764		1.7530
H11	4.4892	3.2348	2.1387	1.0959	4.8595	5.3639	3.5549	2.5694	1.7764	1.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.707	C1	C2	H7	117.030
C2	C1	O5	124.985	C2	C1	H6	114.775
C2	C3	C4	125.823	C2	C3	H8	116.843
C3	C2	H7	121.262	C3	C4	H9	112.185
C3	C4	H10	110.526	C3	C4	H11	110.526
C4	C3	H8	117.334	O5	C1	H6	120.240
H9	C4	H10	108.590	H9	C4	H11	108.590
H10	C4	H11	106.216

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

using model chemistry: B3LYP/6-311G**

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	0.186
2	C	-0.207
3	C	-0.071
4	C	-0.277
5	O	-0.297
6	H	0.068
7	H	0.100
8	H	0.126
9	H	0.115
10	H	0.129
11	H	0.129

	x	y	z	Total
	2.839	1.303	0.000	3.123
CHELPG
AIM
ESP

	x	y	z
x	10.083	-1.216	0.000
y	-1.216	7.599	0.000
z	0.000	0.000	4.153

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-311G**

States and conformations

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