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	hartrees
Energy at 0K	-228.514986
Energy at 298.15K	-228.521094
Nuclear repulsion energy	153.821331

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3039	4.50
2	A'	3305	2983	20.24
3	A'	3273	2955	5.13
4	A'	3192	2881	14.38
5	A'	3143	2837	89.91
6	A'	1913	1727	265.10
7	A'	1860	1679	3.74
8	A'	1655	1494	16.14
9	A'	1582	1428	6.66
10	A'	1563	1411	3.03
11	A'	1468	1325	4.41
12	A'	1428	1289	0.01
13	A'	1249	1127	39.29
14	A'	1130	1020	50.78
15	A'	1020	920	15.43
16	A'	578	522	15.55
17	A'	502	453	1.71
18	A'	229	207	7.51
19	A"	3236	2921	16.11
20	A"	1653	1492	11.78
21	A"	1225	1105	0.03
22	A"	1159	1047	0.04
23	A"	1134	1024	67.61
24	A"	910	821	0.11
25	A"	312	282	11.94
26	A"	205	185	0.72
27	A"	144	130	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	2.385	-0.447	0.000
C2	0.895	-0.642	0.000
C3	0.000	0.328	0.000
C4	-1.439	0.030	0.000
O5	-2.314	0.867	0.000
H6	-1.675	-1.032	0.000
H7	0.280	1.364	0.000
H8	0.557	-1.665	0.000
H9	2.645	0.604	0.000
H10	2.828	-0.913	0.875
H11	2.828	-0.913	-0.875

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5036	2.5081	3.8536	4.8795	4.1024	2.7766	2.1977	1.0821	1.0858	1.0858
C2	1.5036		1.3194	2.4280	3.5456	2.5990	2.0974	1.0780	2.1488	2.1391	2.1391
C3	2.5081	1.3194		1.4691	2.3759	2.1578	1.0727	2.0699	2.6598	3.2096	3.2096
C4	3.8536	2.4280	1.4691		1.2111	1.0885	2.1751	2.6186	4.1241	4.4559	4.4559
O5	4.8795	3.5456	2.3759	1.2111		2.0040	2.6410	3.8282	4.9663	5.5109	5.5109
H6	4.1024	2.5990	2.1578	1.0885	2.0040		3.0922	2.3198	4.6198	4.5883	4.5883
H7	2.7766	2.0974	1.0727	2.1751	2.6410	3.0922		3.0417	2.4844	3.5269	3.5269
H8	2.1977	1.0780	2.0699	2.6186	3.8282	2.3198	3.0417		3.0842	2.5472	2.5472
H9	1.0821	2.1488	2.6598	4.1241	4.9663	4.6198	2.4844	3.0842		1.7607	1.7607
H10	1.0858	2.1391	3.2096	4.4559	5.5109	4.5883	3.5269	2.5472	1.7607		1.7501
H11	1.0858	2.1391	3.2096	4.4559	5.5109	4.5883	3.5269	2.5472	1.7607	1.7501

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.227	C1	C2	H8	115.719
C2	C1	H9	111.360	C2	C1	H10	110.362
C2	C1	H11	110.362	C2	C3	C4	120.989
C2	C3	H7	122.183	C3	C2	H8	119.053
C3	C4	O5	124.588	C3	C4	H6	114.239
C4	C3	H7	116.828	O5	C4	H6	121.173
H9	C1	H10	108.621	H9	C1	H11	108.621
H10	C1	H11	107.403

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

using model chemistry: HF/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	CHELPG
1	C	-0.631	-0.031
2	C	-0.183	-0.063
3	C	-0.368	-0.458
4	C	0.363	0.658
5	O	-0.550	-0.535
6	H	0.188	-0.047
7	H	0.257	0.226
8	H	0.237	0.130
9	H	0.227	0.041
10	H	0.229	0.040
11	H	0.229	0.040

	x	y	z	Total
	3.433	-2.190	0.000	4.072
CHELPG	3.412	-2.146	0.000	4.031
AIM
ESP

	x	y	z
x	8.757	-2.061	0.000
y	-2.061	6.452	0.000
z	0.000	0.000	2.904

<r²>	160.272
(<r²>)^1/2	12.660

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

using model chemistry: HF/3-21G*

States and conformations

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