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	hartrees
Energy at 0K	-229.902017
Energy at 298.15K	-229.907859
Nuclear repulsion energy	152.773135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3127	3064	4.88
2	A'	3095	3032	14.18
3	A'	3057	2995	6.52
4	A'	2973	2913	4.98
5	A'	2819	2762	112.67
6	A'	1713	1678	222.65
7	A'	1694	1659	53.59
8	A'	1462	1432	25.81
9	A'	1398	1369	30.61
10	A'	1386	1358	2.07
11	A'	1309	1282	4.23
12	A'	1265	1239	8.12
13	A'	1176	1152	46.56
14	A'	1140	1117	3.93
15	A'	951	931	33.87
16	A'	538	527	9.51
17	A'	466	456	3.23
18	A'	206	202	5.91
19	A"	3040	2978	5.01
20	A"	1453	1423	18.73
21	A"	1058	1037	0.53
22	A"	1010	989	8.42
23	A"	984	964	38.92
24	A"	802	786	0.37
25	A"	307	301	8.89
26	A"	203	199	1.07
27	A"	137	134	0.53

Atom	x (Å)	y (Å)	z (Å)
C1	2.365	-0.506	0.000
C2	0.897	-0.660	0.000
C3	0.000	0.345	0.000
C4	-1.417	0.059	0.000
O5	-2.314	0.918	0.000
H6	-1.668	-1.036	0.000
H7	0.308	1.398	0.000
H8	0.504	-1.692	0.000
H9	2.669	0.553	0.000
H10	2.818	-0.998	0.883
H11	2.818	-0.998	-0.883

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4757	2.5132	3.8243	4.8912	4.0673	2.8029	2.2064	1.1026	1.1072	1.1072
C2	1.4757		1.3471	2.4239	3.5785	2.5925	2.1410	1.1039	2.1477	2.1405	2.1405
C3	2.5132	1.3471		1.4459	2.3844	2.1653	1.0977	2.0977	2.6772	3.2435	3.2435
C4	3.8243	2.4239	1.4459		1.2418	1.1237	2.1842	2.5995	4.1163	4.4535	4.4535
O5	4.8912	3.5785	2.3844	1.2418		2.0584	2.6663	3.8410	4.9968	5.5487	5.5487
H6	4.0673	2.5925	2.1653	1.1237	2.0584		3.1354	2.2685	4.6191	4.5719	4.5719
H7	2.8029	2.1410	1.0977	2.1842	2.6663	3.1354		3.0960	2.5073	3.5800	3.5800
H8	2.2064	1.1039	2.0977	2.5995	3.8410	2.2685	3.0960		3.1191	2.5721	2.5721
H9	1.1026	2.1477	2.6772	4.1163	4.9968	4.6191	2.5073	3.1191		1.7908	1.7908
H10	1.1072	2.1405	3.2435	4.4535	5.5487	4.5719	3.5800	2.5721	1.7908		1.7657
H11	1.1072	2.1405	3.2435	4.4535	5.5487	4.5719	3.5800	2.5721	1.7908	1.7657

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.773	C1	C2	H8	116.862
C2	C1	H9	112.005	C2	C1	H10	111.136
C2	C1	H11	111.136	C2	C3	C4	120.376
C2	C3	H7	121.931	C3	C2	H8	117.366
C3	C4	O5	124.862	C3	C4	H6	114.260
C4	C3	H7	117.693	O5	C4	H6	120.877
H9	C1	H10	108.274	H9	C1	H11	108.274
H10	C1	H11	105.760

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)

using model chemistry: LSDA/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	-0.580
2	C	-0.102
3	C	-0.097
4	C	0.094
5	O	-0.365
6	H	0.118
7	H	0.173
8	H	0.165
9	H	0.191
10	H	0.201
11	H	0.201

	x	y	z	Total
	3.931	-2.034	0.000	4.425
CHELPG
AIM
ESP

	x	y	z
x	10.652	-2.071	0.000
y	-2.071	7.178	0.000
z	0.000	0.000	3.429

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for CHOCHCHCH3 (2-Butenal)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for CHOCHCHCH₃ (2-Butenal)