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	hartrees
Energy at 0K	-231.330621
Energy at 298.15K	-231.336428
HF Energy	-231.330621
Nuclear repulsion energy	155.452631

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3035	19.08
2	A'	3147	3029	0.27
3	A'	3107	2991	13.72
4	A'	3020	2907	11.01
5	A'	2890	2782	157.79
6	A'	1776	1710	108.02
7	A'	1677	1614	231.58
8	A'	1483	1428	32.12
9	A'	1435	1381	5.21
10	A'	1411	1358	1.57
11	A'	1328	1278	4.09
12	A'	1322	1272	25.34
13	A'	1140	1097	3.57
14	A'	1029	991	15.18
15	A'	893	859	33.68
16	A'	745	717	44.76
17	A'	396	381	2.92
18	A'	202	195	5.02
19	A"	3061	2947	9.69
20	A"	1477	1421	8.01
21	A"	1083	1042	2.27
22	A"	1039	1000	1.73
23	A"	1009	971	31.87
24	A"	781	752	0.21
25	A"	241	232	3.53
26	A"	204	196	0.88
27	A"	143	137	6.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.460	0.578	0.000
C2	0.000	0.680	0.000
C3	0.802	-0.394	0.000
C4	2.297	-0.346	0.000
O5	-2.076	-0.486	0.000
H6	-2.044	1.504	0.000
H7	0.425	1.677	0.000
H8	0.325	-1.367	0.000
H9	2.664	0.678	0.000
H10	2.700	-0.857	0.877
H11	2.700	-0.857	-0.877

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4634	2.4624	3.8686	1.2292	1.0942	2.1822	2.6398	4.1253	4.4876	4.4876
C2	1.4634		1.3405	2.5154	2.3806	2.2035	1.0843	2.0722	2.6642	3.2287	3.2287
C3	2.4624	1.3405		1.4949	2.8798	3.4207	2.1052	1.0836	2.1483	2.1416	2.1416
C4	3.8686	2.5154	1.4949		4.3747	4.7181	2.7561	2.2199	1.0885	1.0926	1.0926
O5	1.2292	2.3806	2.8798	4.3747		1.9894	3.3066	2.5576	4.8808	4.8704	4.8704
H6	1.0942	2.2035	3.4207	4.7181	1.9894		2.4752	3.7215	4.7797	5.3712	5.3712
H7	2.1822	1.0843	2.1052	2.7561	3.3066	2.4752		3.0455	2.4516	3.5170	3.5170
H8	2.6398	2.0722	1.0836	2.2199	2.5576	3.7215	3.0455		3.1069	2.5828	2.5828
H9	4.1253	2.6642	2.1483	1.0885	4.8808	4.7797	2.4516	3.1069		1.7688	1.7688
H10	4.4876	3.2287	2.1416	1.0926	4.8704	5.3712	3.5170	2.5828	1.7688		1.7545
H11	4.4876	3.2287	2.1416	1.0926	4.8704	5.3712	3.5170	2.5828	1.7688	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.787	C1	C2	H7	117.085
C2	C1	O5	124.059	C2	C1	H6	118.263
C2	C3	C4	124.947	C2	C3	H8	117.089
C3	C2	H7	120.127	C3	C4	H9	111.564
C3	C4	H10	110.762	C3	C4	H11	110.762
C4	C3	H8	117.965	O5	C1	H6	117.678
H9	C4	H10	108.387	H9	C4	H11	108.387
H10	C4	H11	106.815

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

using model chemistry: B3LYP/Def2TZVPP

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	0.127
2	C	-0.147
3	C	-0.053
4	C	-0.195
5	O	-0.290
6	H	0.062
7	H	0.098
8	H	0.125
9	H	0.080
10	H	0.097
11	H	0.097

	x	y	z	Total
	3.017	1.342	0.000	3.302
CHELPG
AIM
ESP

	x	y	z
x	10.836	-1.161	0.000
y	-1.161	8.010	0.000
z	0.000	0.000	5.123

<r²>	147.274
(<r²>)^1/2	12.136

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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