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	hartrees
Energy at 0K	-230.975584
Energy at 298.15K	-230.981419
HF Energy	-230.747426
Nuclear repulsion energy	152.807478

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3055	5.94
2	A'	3177	3016	27.64
3	A'	3162	3002	0.45
4	A'	3074	2917	13.69
5	A'	2933	2784	109.94
6	A'	1780	1690	250.38
7	A'	1726	1639	18.38
8	A'	1533	1456	15.38
9	A'	1460	1385	1.87
10	A'	1447	1374	1.74
11	A'	1353	1284	3.40
12	A'	1304	1238	0.30
13	A'	1190	1130	53.40
14	A'	1116	1059	20.81
15	A'	963	914	21.71
16	A'	545	518	9.09
17	A'	464	440	2.20
18	A'	209	199	6.41
19	A"	3131	2972	13.77
20	A"	1527	1450	8.11
21	A"	1094	1039	0.61
22	A"	1039	986	6.26
23	A"	1013	961	27.23
24	A"	795	754	0.00
25	A"	295	280	7.15
26	A"	201	191	0.42
27	A"	130	123	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	2.344	-0.605	0.000
C2	0.851	-0.773	0.000
C3	0.000	0.301	0.000
C4	-1.420	0.105	0.000
O5	-2.224	1.112	0.000
H6	-1.830	-0.879	0.000
H7	0.384	1.293	0.000
H8	0.445	-1.761	0.000
H9	2.599	0.439	0.000
H10	2.770	-1.077	0.873
H11	2.770	-1.077	-0.873

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.5020	2.5125	3.8297	4.8794	4.1826	2.7275	2.2232	1.0739	1.0800	1.0800
C2	1.5020		1.3699	2.4346	3.6065	2.6832	2.1174	1.0687	2.1263	2.1294	2.1294
C3	2.5125	1.3699		1.4331	2.3671	2.1769	1.0637	2.1093	2.6024	3.2141	3.2141
C4	3.8297	2.4346	1.4331		1.2886	1.0655	2.1597	2.6380	4.0323	4.4394	4.4394
O5	4.8794	3.6065	2.3671	1.2886		2.0290	2.6142	3.9213	4.8693	5.5214	5.5214
H6	4.1826	2.6832	2.1769	1.0655	2.0290		3.1009	2.4401	4.6204	4.6857	4.6857
H7	2.7275	2.1174	1.0637	2.1597	2.6142	3.1009		3.0543	2.3736	3.4737	3.4737
H8	2.2232	1.0687	2.1093	2.6380	3.9213	2.4401	3.0543		3.0785	2.5754	2.5754
H9	1.0739	2.1263	2.6024	4.0323	4.8693	4.6204	2.3736	3.0785		1.7574	1.7574
H10	1.0800	2.1294	3.2141	4.4394	5.5214	4.6857	3.4737	2.5754	1.7574		1.7457
H11	1.0800	2.1294	3.2141	4.4394	5.5214	4.6857	3.4737	2.5754	1.7574	1.7457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.993	C1	C2	H8	118.764
C2	C1	H9	110.162	C2	C1	H10	110.044
C2	C1	H11	110.044	C2	C3	C4	120.566
C2	C3	H7	120.410	C3	C2	H8	119.243
C3	C4	O5	120.756	C3	C4	H6	120.494
C4	C3	H7	119.024	O5	C4	H6	118.750
H9	C1	H10	109.355	H9	C1	H11	109.355
H10	C1	H11	107.840

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

using model chemistry: B2PLYP/6-31G*

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	-0.510
2	C	-0.104
3	C	-0.195
4	C	0.267
5	O	-0.463
6	H	0.123
7	H	0.177
8	H	0.169
9	H	0.178
10	H	0.179
11	H	0.179

	x	y	z
x	9.855	-1.876	0.000
y	-1.876	6.956	0.000
z	0.000	0.000	3.542

<r²>	161.446
(<r²>)^1/2	12.706

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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