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	hartrees
Energy at 0K	-228.270141
Energy at 298.15K	-228.275576
Nuclear repulsion energy	149.802468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3484	3109	0.87
2	A'	3447	3076	4.73
3	A'	3418	3050	9.45
4	A'	3296	2942	0.06
5	A'	3163	2823	43.78
6	A'	1824	1628	53.00
7	A'	1794	1601	25.70
8	A'	1668	1488	11.33
9	A'	1563	1395	2.44
10	A'	1476	1317	3.74
11	A'	1404	1253	1.47
12	A'	1358	1212	1.39
13	A'	1206	1076	15.53
14	A'	1115	995	34.90
15	A'	1004	896	15.01
16	A'	530	473	4.32
17	A'	465	415	1.06
18	A'	201	180	2.10
19	A"	3441	3071	0.11
20	A"	1663	1484	5.13
21	A"	1149	1025	0.72
22	A"	1087	970	18.54
23	A"	976	871	0.02
24	A"	798	713	0.00
25	A"	278	248	3.55
26	A"	177	158	0.15
27	A"	122	109	0.34

Atom	x (Å)	y (Å)	z (Å)
C1	2.452	-0.391	0.000
C2	0.944	-0.638	0.000
C3	0.000	0.323	0.000
C4	-1.479	-0.010	0.000
O5	-2.405	0.842	0.000
H6	-1.680	-1.119	0.000
H7	0.271	1.388	0.000
H8	0.630	-1.695	0.000
H9	2.678	0.685	0.000
H10	2.918	-0.851	0.889
H11	2.918	-0.851	-0.889

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5280	2.5542	3.9503	5.0112	4.1960	2.8154	2.2407	1.1000	1.1040	1.1040
C2	1.5280		1.3471	2.5039	3.6615	2.6681	2.1353	1.1027	2.1805	2.1749	2.1749
C3	2.5542	1.3471		1.5163	2.4601	2.2138	1.0995	2.1135	2.7020	3.2682	3.2682
C4	3.9503	2.5039	1.5163		1.2576	1.1274	2.2400	2.6997	4.2146	4.5644	4.5644
O5	5.0112	3.6615	2.4601	1.2576		2.0907	2.7307	3.9552	5.0846	5.6555	5.6555
H6	4.1960	2.6681	2.2138	1.1274	2.0907		3.1769	2.3804	4.7163	4.6906	4.6906
H7	2.8154	2.1353	1.0995	2.2400	2.7307	3.1769		3.1040	2.5073	3.5793	3.5793
H8	2.2407	1.1027	2.1135	2.6997	3.9552	2.3804	3.1040		3.1398	2.5957	2.5957
H9	1.1000	2.1805	2.7020	4.2146	5.0846	4.7163	2.5073	3.1398		1.7914	1.7914
H10	1.1040	2.1749	3.2682	4.5644	5.6555	4.6906	3.5793	2.5957	1.7914		1.7789
H11	1.1040	2.1749	3.2682	4.5644	5.6555	4.6906	3.5793	2.5957	1.7914	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.225	C1	C2	H8	115.863
C2	C1	H9	111.096	C2	C1	H10	110.412
C2	C1	H11	110.412	C2	C3	C4	121.850
C2	C3	H7	121.231	C3	C2	H8	118.912
C3	C4	O5	124.710	C3	C4	H6	112.909
C4	C3	H7	116.919	O5	C4	H6	122.381
H9	C1	H10	108.736	H9	C1	H11	108.736
H10	C1	H11	107.347

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

using model chemistry: B3LYP/STO-3G

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	-0.225
2	C	-0.054
3	C	-0.102
4	C	0.077
5	O	-0.171
6	H	0.055
7	H	0.082
8	H	0.078
9	H	0.085
10	H	0.087
11	H	0.087

	x	y	z	Total
	2.034	-1.125	0.000	2.324
CHELPG
AIM
ESP

<r²>	165.455
(<r²>)^1/2	12.863

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

using model chemistry: B3LYP/STO-3G

States and conformations

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