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	hartrees
Energy at 0K	-230.532144
Energy at 298.15K	-230.537982
HF Energy	-229.802279
Nuclear repulsion energy	153.048931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3040	3.96
2	A'	3199	3001	24.97
3	A'	3184	2988	1.57
4	A'	3099	2907	12.81
5	A'	2995	2810	85.76
6	A'	1873	1757	207.21
7	A'	1778	1668	12.29
8	A'	1548	1453	12.91
9	A'	1479	1388	1.16
10	A'	1470	1380	4.80
11	A'	1371	1287	3.97
12	A'	1323	1241	0.30
13	A'	1208	1133	45.95
14	A'	1133	1063	16.35
15	A'	977	917	17.69
16	A'	555	521	10.14
17	A'	471	442	2.37
18	A'	212	199	7.25
19	A"	3163	2968	13.26
20	A"	1538	1444	8.65
21	A"	1108	1040	0.79
22	A"	1041	977	2.57
23	A"	1016	953	36.61
24	A"	790	741	0.04
25	A"	286	269	8.35
26	A"	194	182	0.50
27	A"	126	118	2.50

Atom	x (Å)	y (Å)	z (Å)
C1	2.388	-0.476	0.000
C2	0.901	-0.656	0.000
C3	0.000	0.335	0.000
C4	-1.448	0.045	0.000
O5	-2.311	0.896	0.000
H6	-1.708	-1.035	0.000
H7	0.286	1.385	0.000
H8	0.544	-1.688	0.000
H9	2.659	0.583	0.000
H10	2.833	-0.950	0.881
H11	2.833	-0.950	-0.881

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4979	2.5217	3.8712	4.8953	4.1339	2.8072	2.2064	1.0930	1.0956	1.0956
C2	1.4979		1.3390	2.4514	3.5674	2.6363	2.1315	1.0920	2.1508	2.1444	2.1444
C3	2.5217	1.3390		1.4768	2.3784	2.1895	1.0884	2.0948	2.6706	3.2336	3.2336
C4	3.8712	2.4514	1.4768		1.2118	1.1113	2.1912	2.6410	4.1422	4.4833	4.4833
O5	4.8953	3.5674	2.3784	1.2118		2.0231	2.6428	3.8512	4.9801	5.5365	5.5365
H6	4.1339	2.6363	2.1895	1.1113	2.0231		3.1357	2.3451	4.6572	4.6270	4.6270
H7	2.8072	2.1315	1.0884	2.1912	2.6428	3.1357		3.0839	2.5049	3.5663	3.5663
H8	2.2064	1.0920	2.0948	2.6410	3.8512	2.3451	3.0839		3.1032	2.5616	2.5616
H9	1.0930	2.1508	2.6706	4.1422	4.9801	4.6572	2.5049	3.1032		1.7769	1.7769
H10	1.0956	2.1444	3.2336	4.4833	5.5365	4.6270	3.5663	2.5616	1.7769		1.7629
H11	1.0956	2.1444	3.2336	4.4833	5.5365	4.6270	3.5663	2.5616	1.7769	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.378	C1	C2	H8	115.961
C2	C1	H9	111.268	C2	C1	H10	110.592
C2	C1	H11	110.592	C2	C3	C4	120.981
C2	C3	H7	122.486	C3	C2	H8	118.661
C3	C4	O5	124.117	C3	C4	H6	114.826
C4	C3	H7	116.533	O5	C4	H6	121.057
H9	C1	H10	108.564	H9	C1	H11	108.564
H10	C1	H11	107.134

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

using model chemistry: MP3=FULL/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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All results from a given calculation for CHOCHCHCH3 (2-Butenal)

using model chemistry: MP3=FULL/6-31G*

States and conformations

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