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	hartrees
Energy at 0K	-229.987534
Energy at 298.15K	-229.993281
HF Energy	-229.987534
Nuclear repulsion energy	153.341014

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3107	3061	3.03
2	A'	3084	3038	11.11
3	A'	3050	3004	5.81
4	A'	2970	2926	3.95
5	A'	2784	2742	106.60
6	A'	1762	1735	330.85
7	A'	1690	1665	77.84
8	A'	1414	1393	29.10
9	A'	1356	1336	3.81
10	A'	1343	1323	20.60
11	A'	1272	1253	4.69
12	A'	1222	1204	9.34
13	A'	1146	1129	49.84
14	A'	1115	1099	4.96
15	A'	914	901	35.20
16	A'	533	525	7.89
17	A'	454	447	3.01
18	A'	203	200	6.28
19	A"	3034	2989	1.68
20	A"	1404	1383	15.71
21	A"	1016	1001	0.87
22	A"	987	973	4.36
23	A"	960	945	41.99
24	A"	771	759	0.03
25	A"	302	298	8.90
26	A"	201	198	0.89
27	A"	127	125	0.80

Atom	x (Å)	y (Å)	z (Å)
C1	2.329	-0.606	0.000
C2	0.850	-0.778	0.000
C3	0.000	0.302	0.000
C4	-1.409	0.105	0.000
O5	-2.215	1.117	0.000
H6	-1.819	-0.882	0.000
H7	0.387	1.297	0.000
H8	0.441	-1.769	0.000
H9	2.579	0.441	0.000
H10	2.755	-1.081	0.876
H11	2.755	-1.081	-0.876

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4893	2.5000	3.8048	4.8596	4.1577	2.7194	2.2180	1.0769	1.0832	1.0832
C2	1.4893		1.3740	2.4247	3.6028	2.6711	2.1260	1.0727	2.1160	2.1185	2.1185
C3	2.5000	1.3740		1.4224	2.3599	2.1706	1.0678	2.1178	2.5831	3.2045	3.2045
C4	3.8048	2.4247	1.4224		1.2939	1.0686	2.1556	2.6329	4.0022	4.4167	4.4167
O5	4.8596	3.6028	2.3599	1.2939		2.0374	2.6080	3.9219	4.8415	5.5040	5.5040
H6	4.1577	2.6711	2.1706	1.0686	2.0374		3.1010	2.4281	4.5934	4.6615	4.6615
H7	2.7194	2.1260	1.0678	2.1556	2.6080	3.1010		3.0671	2.3536	3.4683	3.4683
H8	2.2180	1.0727	2.1178	2.6329	3.9219	2.4281	3.0671		3.0759	2.5683	2.5683
H9	1.0769	2.1160	2.5831	4.0022	4.8415	4.5934	2.3536	3.0759		1.7648	1.7648
H10	1.0832	2.1185	3.2045	4.4167	5.5040	4.6615	3.4683	2.5683	1.7648		1.7512
H11	1.0832	2.1185	3.2045	4.4167	5.5040	4.6615	3.4683	2.5683	1.7648	1.7512

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	121.585	C1	C2	H8	119.031
C2	C1	H9	110.048	C2	C1	H10	109.870
C2	C1	H11	109.870	C2	C3	C4	120.225
C2	C3	H7	120.554	C3	C2	H8	119.384
C3	C4	O5	120.561	C3	C4	H6	120.576
C4	C3	H7	119.221	O5	C4	H6	118.862
H9	C1	H10	109.573	H9	C1	H11	109.573
H10	C1	H11	107.871

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

using model chemistry: SVWN/6-31+G**

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	-0.816
2	C	0.008
3	C	0.161
4	C	-0.072
5	O	-0.377
6	H	0.127
7	H	0.176
8	H	0.168
9	H	0.201
10	H	0.212
11	H	0.212

	x	y	z	Total
	3.992	-2.082	0.000	4.502
CHELPG
AIM
ESP

	x	y	z
x	12.052	-2.160	0.000
y	-2.160	8.292	0.000
z	0.000	0.000	5.094

<r²>	160.169
(<r²>)^1/2	12.656

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

using model chemistry: SVWN/6-31+G**

States and conformations

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