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	hartrees
Energy at 0K	-229.841209
Energy at 298.15K	-229.847202
HF Energy	-229.841209
Nuclear repulsion energy	155.299666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3035	4.16
2	A'	3138	2972	7.20
3	A'	3114	2950	1.50
4	A'	3036	2875	3.44
5	A'	3007	2848	120.43
6	A'	1780	1686	28.78
7	A'	1708	1618	163.47
8	A'	1549	1467	26.93
9	A'	1464	1386	10.65
10	A'	1461	1384	3.59
11	A'	1375	1302	3.73
12	A'	1348	1276	30.96
13	A'	1160	1099	6.95
14	A'	1046	991	16.92
15	A'	917	868	32.89
16	A'	765	724	38.99
17	A'	413	391	3.25
18	A'	222	211	6.66
19	A"	3087	2924	4.76
20	A"	1542	1460	12.06
21	A"	1125	1066	0.93
22	A"	1087	1030	4.04
23	A"	1040	985	48.69
24	A"	817	774	0.07
25	A"	291	276	10.78
26	A"	214	203	0.70
27	A"	152	144	3.75

Atom	x (Å)	y (Å)	z (Å)
C1	-1.470	0.553	0.000
C2	0.000	0.727	0.000
C3	0.784	-0.354	0.000
C4	2.285	-0.340	0.000
O5	-2.030	-0.545	0.000
H6	-2.048	1.490	0.000
H7	0.397	1.736	0.000
H8	0.285	-1.324	0.000
H9	2.674	0.681	0.000
H10	2.670	-0.866	0.882
H11	2.670	-0.866	-0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4804	2.4299	3.8605	1.2331	1.1007	2.2101	2.5703	4.1464	4.4649	4.4649
C2	1.4804		1.3352	2.5221	2.3956	2.1858	1.0844	2.0702	2.6745	3.2316	3.2316
C3	2.4299	1.3352		1.5017	2.8202	3.3796	2.1256	1.0901	2.1554	2.1444	2.1444
C4	3.8605	2.5221	1.5017		4.3203	4.7042	2.8064	2.2288	1.0928	1.0966	1.0966
O5	1.2331	2.3956	2.8202	4.3203		2.0356	3.3307	2.4428	4.8614	4.7930	4.7930
H6	1.1007	2.1858	3.3796	4.7042	2.0356		2.4573	3.6557	4.7910	5.3470	5.3470
H7	2.2101	1.0844	2.1256	2.8064	3.3307	2.4573		3.0616	2.5095	3.5655	3.5655
H8	2.5703	2.0702	1.0901	2.2288	2.4428	3.6557	3.0616		3.1186	2.5838	2.5838
H9	4.1464	2.6745	2.1554	1.0928	4.8614	4.7910	2.5095	3.1186		1.7806	1.7806
H10	4.4649	3.2316	2.1444	1.0966	4.7930	5.3470	3.5655	2.5838	1.7806		1.7646
H11	4.4649	3.2316	2.1444	1.0966	4.7930	5.3470	3.5655	2.5838	1.7806	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	119.224	C1	C2	H7	118.192
C2	C1	O5	123.715	C2	C1	H6	114.946
C2	C3	C4	125.406	C2	C3	H8	116.852
C3	C2	H7	122.584	C3	C4	H9	111.376
C3	C4	H10	110.270	C3	C4	H11	110.270
C4	C3	H8	117.743	O5	C1	H6	121.339
H9	C4	H10	108.836	H9	C4	H11	108.836
H10	C4	H11	107.140

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

using model chemistry: M06-2X/3-21G*

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	0.249
2	C	-0.327
3	C	-0.141
4	C	-0.622
5	O	-0.448
6	H	0.177
7	H	0.207
8	H	0.241
9	H	0.212
10	H	0.226
11	H	0.226

	x	y	z	Total
	2.515	1.432	0.000	2.894
CHELPG
AIM
ESP

	x	y	z
x	8.422	-1.021	0.000
y	-1.021	6.529	0.000
z	0.000	0.000	2.970

<r²>	145.273
(<r²>)^1/2	12.053

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

using model chemistry: M06-2X/3-21G*

States and conformations

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