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	hartrees
Energy at 0K	-229.881978
Energy at 298.15K	-229.887870
HF Energy	-229.881978
Nuclear repulsion energy	152.716167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3060	3.49
2	A'	3175	3009	17.28
3	A'	3157	2992	0.26
4	A'	3076	2915	7.57
5	A'	2929	2776	106.79
6	A'	1771	1679	213.28
7	A'	1747	1656	3.87
8	A'	1555	1473	21.82
9	A'	1477	1400	15.62
10	A'	1463	1386	0.76
11	A'	1373	1301	3.27
12	A'	1329	1260	1.04
13	A'	1177	1115	35.43
14	A'	1090	1033	37.93
15	A'	978	927	27.92
16	A'	547	519	10.20
17	A'	477	452	1.95
18	A'	215	204	5.28
19	A"	3134	2971	8.50
20	A"	1549	1469	14.68
21	A"	1124	1065	1.32
22	A"	1066	1010	2.99
23	A"	1035	981	56.80
24	A"	827	784	0.03
25	A"	296	280	9.28
26	A"	192	182	0.56
27	A"	135	128	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	2.392	-0.440	0.000
C2	0.907	-0.640	0.000
C3	0.000	0.336	0.000
C4	-1.436	0.024	0.000
O5	-2.339	0.859	0.000
H6	-1.645	-1.064	0.000
H7	0.279	1.384	0.000
H8	0.559	-1.674	0.000
H9	2.652	0.622	0.000
H10	2.842	-0.911	0.883
H11	2.842	-0.911	-0.883

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4983	2.5148	3.8560	4.9059	4.0851	2.7912	2.2098	1.0933	1.0969	1.0969
C2	1.4983		1.3328	2.4355	3.5755	2.5873	2.1193	1.0906	2.1537	2.1436	2.1436
C3	2.5148	1.3328		1.4695	2.3965	2.1604	1.0843	2.0861	2.6676	3.2265	3.2265
C4	3.8560	2.4355	1.4695		1.2299	1.1081	2.1888	2.6194	4.1317	4.4668	4.4668
O5	4.9059	3.5755	2.3965	1.2299		2.0447	2.6700	3.8486	4.9966	5.5453	5.5453
H6	4.0851	2.5873	2.1604	1.1081	2.0447		3.1139	2.2866	4.6163	4.5754	4.5754
H7	2.7912	2.1193	1.0843	2.1888	2.6700	3.1139		3.0704	2.4924	3.5514	3.5514
H8	2.2098	1.0906	2.0861	2.6194	3.8486	2.2866	3.0704		3.1069	2.5637	2.5637
H9	1.0933	2.1537	2.6676	4.1317	4.9966	4.6163	2.4924	3.1069		1.7790	1.7790
H10	1.0969	2.1436	3.2265	4.4668	5.5453	4.5754	3.5514	2.5637	1.7790		1.7653
H11	1.0969	2.1436	3.2265	4.4668	5.5453	4.5754	3.5514	2.5637	1.7790	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.213	C1	C2	H8	116.313
C2	C1	H9	111.452	C2	C1	H10	110.417
C2	C1	H11	110.417	C2	C3	C4	120.632
C2	C3	H7	122.184	C3	C2	H8	118.475
C3	C4	O5	124.961	C3	C4	H6	113.144
C4	C3	H7	117.184	O5	C4	H6	121.895
H9	C1	H10	108.638	H9	C1	H11	108.638
H10	C1	H11	107.153

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

using model chemistry: wB97X-D/3-21G*

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	-0.664
2	C	-0.173
3	C	-0.302
4	C	0.247
5	O	-0.451
6	H	0.172
7	H	0.238
8	H	0.227
9	H	0.232
10	H	0.238
11	H	0.238

	x	y	z	Total
	3.332	-1.808	0.000	3.791
CHELPG
AIM
ESP

	x	y	z
x	9.255	-1.823	0.000
y	-1.823	6.451	0.000
z	0.000	0.000	3.003

<r²>	161.199
(<r²>)^1/2	12.696

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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