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	hartrees
Energy at 0K	-231.241437
Energy at 298.15K	-231.247301
HF Energy	-231.241437
Nuclear repulsion energy	153.768705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3183	3045	4.74
2	A'	3152	3016	22.66
3	A'	3136	2999	0.68
4	A'	3051	2919	11.68
5	A'	2897	2771	91.68
6	A'	1816	1737	372.53
7	A'	1735	1660	53.00
8	A'	1494	1429	21.20
9	A'	1428	1366	1.76
10	A'	1422	1360	3.95
11	A'	1333	1275	3.93
12	A'	1283	1227	0.37
13	A'	1175	1124	60.08
14	A'	1104	1056	21.87
15	A'	950	909	27.90
16	A'	551	527	8.19
17	A'	468	447	2.37
18	A'	214	205	7.25
19	A"	3111	2976	8.45
20	A"	1483	1419	9.10
21	A"	1082	1035	0.79
22	A"	1032	987	1.72
23	A"	1005	961	41.78
24	A"	794	759	0.07
25	A"	291	279	8.01
26	A"	199	191	0.17
27	A"	127	121	2.30

Atom	x (Å)	y (Å)	z (Å)
C1	2.372	-0.472	0.000
C2	0.894	-0.647	0.000
C3	0.000	0.337	0.000
C4	-1.433	0.044	0.000
O5	-2.299	0.884	0.000
H6	-1.695	-1.032	0.000
H7	0.291	1.381	0.000
H8	0.525	-1.670	0.000
H9	2.652	0.580	0.000
H10	2.812	-0.952	0.876
H11	2.812	-0.952	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4879	2.5060	3.8392	4.8640	4.1046	2.7858	2.2010	1.0886	1.0915	1.0915
C2	1.4879		1.3299	2.4272	3.5417	2.6172	2.1157	1.0872	2.1439	2.1302	2.1302
C3	2.5060	1.3299		1.4625	2.3636	2.1788	1.0835	2.0747	2.6633	3.2148	3.2148
C4	3.8392	2.4272	1.4625		1.2074	1.1072	2.1820	2.6017	4.1200	4.4468	4.4468
O5	4.8640	3.5417	2.3636	1.2074		2.0096	2.6380	3.8080	4.9610	5.5011	5.5011
H6	4.1046	2.6172	2.1788	1.1072	2.0096		3.1252	2.3094	4.6361	4.5914	4.5914
H7	2.7858	2.1157	1.0835	2.1820	2.6380	3.1252		3.0596	2.4931	3.5440	3.5440
H8	2.2010	1.0872	2.0747	2.6017	3.8080	2.3094	3.0596		3.0960	2.5519	2.5519
H9	1.0886	2.1439	2.6633	4.1200	4.9610	4.6361	2.4931	3.0960		1.7715	1.7715
H10	1.0915	2.1302	3.2148	4.4468	5.5011	4.5914	3.5440	2.5519	1.7715		1.7526
H11	1.0915	2.1302	3.2148	4.4468	5.5011	4.5914	3.5440	2.5519	1.7715	1.7526

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.490	C1	C2	H8	116.598
C2	C1	H9	111.693	C2	C1	H10	110.406
C2	C1	H11	110.406	C2	C3	C4	120.662
C2	C3	H7	122.151	C3	C2	H8	117.912
C3	C4	O5	124.290	C3	C4	H6	115.264
C4	C3	H7	117.187	O5	C4	H6	120.446
H9	C1	H10	108.693	H9	C1	H11	108.693
H10	C1	H11	106.801

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.688
2	C	-0.330
3	C	-0.298
4	C	0.049
5	O	-0.713
6	H	0.417
7	H	0.417
8	H	0.353
9	H	0.280
10	H	0.257
11	H	0.257

	x	y	z	Total
	3.627	-2.049	0.000	4.166
CHELPG
AIM
ESP

	x	y	z
x	11.510	-1.841	0.000
y	-1.841	8.151	0.000
z	0.000	0.000	5.647

<r²>	159.866
(<r²>)^1/2	12.644

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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