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	hartrees
Energy at 0K	-229.882672
Energy at 298.15K	-229.888737
HF Energy	-229.882672
Nuclear repulsion energy	154.415391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3330	3026	5.92
2	A'	3285	2985	24.79
3	A'	3253	2955	10.58
4	A'	3168	2878	22.34
5	A'	3098	2815	83.78
6	A'	1974	1793	469.50
7	A'	1850	1681	33.99
8	A'	1605	1458	15.18
9	A'	1550	1408	2.52
10	A'	1538	1397	4.09
11	A'	1437	1306	4.52
12	A'	1393	1265	0.49
13	A'	1251	1137	63.98
14	A'	1148	1043	35.58
15	A'	1006	914	17.46
16	A'	585	531	13.80
17	A'	491	446	2.32
18	A'	227	206	8.95
19	A"	3217	2923	21.99
20	A"	1599	1453	9.16
21	A"	1183	1075	5.50
22	A"	1131	1028	0.09
23	A"	1089	990	51.27
24	A"	863	785	1.07
25	A"	305	277	10.21
26	A"	206	187	0.36
27	A"	133	121	3.59

Atom	x (Å)	y (Å)	z (Å)
C1	2.340	-0.574	0.000
C2	0.852	-0.757	0.000
C3	0.000	0.304	0.000
C4	-1.416	0.089	0.000
O5	-2.223	1.072	0.000
H6	-1.807	-0.884	0.000
H7	0.370	1.287	0.000
H8	0.459	-1.738	0.000
H9	2.580	0.461	0.000
H10	2.762	-1.039	0.866
H11	2.762	-1.039	-0.866

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4997	2.4993	3.8140	4.8505	4.1587	2.7100	2.2120	1.0626	1.0697	1.0697
C2	1.4997		1.3601	2.4201	3.5771	2.6617	2.0994	1.0566	2.1143	2.1160	2.1160
C3	2.4993	1.3601		1.4318	2.3517	2.1625	1.0501	2.0925	2.5846	3.1904	3.1904
C4	3.8140	2.4201	1.4318		1.2714	1.0494	2.1495	2.6180	4.0128	4.4128	4.4128
O5	4.8505	3.5771	2.3517	1.2714		1.9999	2.6011	3.8842	4.8411	5.4816	5.4816
H6	4.1587	2.6617	2.1625	1.0494	1.9999		3.0741	2.4216	4.5886	4.6525	4.6525
H7	2.7100	2.0994	1.0501	2.1495	2.6011	3.0741		3.0257	2.3592	3.4466	3.4466
H8	2.2120	1.0566	2.0925	2.6180	3.8842	2.4216	3.0257		3.0551	2.5573	2.5573
H9	1.0626	2.1143	2.5846	4.0128	4.8411	4.5886	2.3592	3.0551		1.7418	1.7418
H10	1.0697	2.1160	3.1904	4.4128	5.4816	4.6525	3.4466	2.5573	1.7418		1.7326
H11	1.0697	2.1160	3.1904	4.4128	5.4816	4.6525	3.4466	2.5573	1.7418	1.7326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.761	C1	C2	H8	118.811
C2	C1	H9	110.041	C2	C1	H10	109.755
C2	C1	H11	109.755	C2	C3	C4	120.163
C2	C3	H7	120.624	C3	C2	H8	119.428
C3	C4	O5	120.793	C3	C4	H6	120.497
C4	C3	H7	119.213	O5	C4	H6	118.710
H9	C1	H10	109.547	H9	C1	H11	109.547
H10	C1	H11	108.167

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

using model chemistry: HF/TZVP

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	-0.281
2	C	-0.031
3	C	-0.137
4	C	0.207
5	O	-0.382
6	H	0.044
7	H	0.142
8	H	0.126
9	H	0.109
10	H	0.101
11	H	0.101

	x	y	z	Total
	3.602	-2.340	0.000	4.295
CHELPG
AIM
ESP

	x	y	z
x	9.843	-2.152	0.000
y	-2.152	7.405	0.000
z	0.000	0.000	4.670

<r²>	159.571
(<r²>)^1/2	12.632

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

using model chemistry: HF/TZVP

States and conformations

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