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	hartrees
Energy at 0K	-230.661767
Energy at 298.15K	-230.667571
Nuclear repulsion energy	152.578592

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3193	3047	5.90
2	A'	3153	3008	28.93
3	A'	3137	2993	2.14
4	A'	3050	2910	17.82
5	A'	2929	2794	102.74
6	A'	1801	1718	245.06
7	A'	1726	1647	10.06
8	A'	1511	1442	12.36
9	A'	1442	1376	0.01
10	A'	1435	1369	4.14
11	A'	1335	1273	4.36
12	A'	1287	1228	0.09
13	A'	1176	1122	46.04
14	A'	1103	1052	21.22
15	A'	953	909	15.97
16	A'	543	518	8.58
17	A'	460	438	2.27
18	A'	206	196	6.41
19	A"	3112	2969	17.00
20	A"	1501	1432	7.32
21	A"	1081	1032	2.14
22	A"	1031	983	1.65
23	A"	1001	955	37.51
24	A"	777	741	0.19
25	A"	283	270	7.81
26	A"	193	184	0.28
27	A"	123	117	1.98

Atom	x (Å)	y (Å)	z (Å)
C1	2.396	-0.474	0.000
C2	0.904	-0.658	0.000
C3	0.000	0.336	0.000
C4	-1.453	0.045	0.000
O5	-2.318	0.894	0.000
H6	-1.709	-1.038	0.000
H7	0.290	1.386	0.000
H8	0.539	-1.688	0.000
H9	2.665	0.587	0.000
H10	2.841	-0.949	0.883
H11	2.841	-0.949	-0.883

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5033	2.5292	3.8839	4.9082	4.1428	2.8100	2.2179	1.0944	1.0971	1.0971
C2	1.5033		1.3434	2.4595	3.5758	2.6397	2.1338	1.0926	2.1564	2.1487	2.1487
C3	2.5292	1.3434		1.4822	2.3840	2.1927	1.0887	2.0948	2.6766	3.2407	3.2407
C4	3.8839	2.4595	1.4822		1.2116	1.1128	2.1990	2.6407	4.1536	4.4952	4.4952
O5	4.9082	3.5758	2.3840	1.2116		2.0258	2.6535	3.8508	4.9923	5.5486	5.5486
H6	4.1428	2.6397	2.1927	1.1128	2.0258		3.1413	2.3398	4.6654	4.6349	4.6349
H7	2.8100	2.1338	1.0887	2.1990	2.6535	3.1413		3.0838	2.5062	3.5693	3.5693
H8	2.2179	1.0926	2.0948	2.6407	3.8508	2.3398	3.0838		3.1130	2.5733	2.5733
H9	1.0944	2.1564	2.6766	4.1536	4.9923	4.6654	2.5062	3.1130		1.7803	1.7803
H10	1.0971	2.1487	3.2407	4.4952	5.5486	4.6349	3.5693	2.5733	1.7803		1.7666
H11	1.0971	2.1487	3.2407	4.4952	5.5486	4.6349	3.5693	2.5733	1.7803	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.266	C1	C2	H8	116.489
C2	C1	H9	111.244	C2	C1	H10	110.468
C2	C1	H11	110.468	C2	C3	C4	120.940
C2	C3	H7	122.298	C3	C2	H8	118.245
C3	C4	O5	124.194	C3	C4	H6	114.593
C4	C3	H7	116.762	O5	C4	H6	121.213
H9	C1	H10	108.650	H9	C1	H11	108.650
H10	C1	H11	107.247

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

using model chemistry: QCISD/6-311G**

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: QCISD/6-311G**

States and conformations

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