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	hartrees
Energy at 0K	-231.322319
Energy at 298.15K	-231.328178
Nuclear repulsion energy	153.457856

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3051	5.73
2	A'	3118	3015	22.13
3	A'	3100	2997	1.12
4	A'	3015	2916	10.98
5	A'	2864	2769	94.82
6	A'	1767	1709	342.98
7	A'	1697	1641	61.47
8	A'	1486	1437	22.09
9	A'	1419	1373	2.78
10	A'	1413	1367	3.83
11	A'	1332	1288	3.51
12	A'	1284	1241	0.03
13	A'	1168	1130	63.01
14	A'	1091	1055	20.81
15	A'	943	911	28.99
16	A'	546	528	8.26
17	A'	461	446	2.30
18	A'	212	205	6.91
19	A"	3057	2956	9.01
20	A"	1479	1431	8.64
21	A"	1074	1039	1.83
22	A"	1032	998	2.40
23	A"	1009	976	37.09
24	A"	803	777	0.02
25	A"	299	289	7.82
26	A"	202	195	0.34
27	A"	129	125	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	2.376	-0.495	0.000
C2	0.895	-0.654	0.000
C3	0.000	0.338	0.000
C4	-1.438	0.059	0.000
O5	-2.303	0.904	0.000
H6	-1.702	-1.020	0.000
H7	0.296	1.381	0.000
H8	0.520	-1.676	0.000
H9	2.674	0.553	0.000
H10	2.816	-0.981	0.875
H11	2.816	-0.981	-0.875

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11
C1		1.4901	2.5179	3.8539	4.8836	4.1121	2.8013	2.1997	1.0888	1.0932	1.0932
C2	1.4901		1.3358	2.4390	3.5570	2.6225	2.1215	1.0879	2.1500	2.1358	2.1358
C3	2.5179	1.3358		1.4643	2.3713	2.1771	1.0844	2.0795	2.6828	3.2299	3.2299
C4	3.8539	2.4390	1.4643		1.2095	1.1107	2.1799	2.6158	4.1413	4.4650	4.4650
O5	4.8836	3.5570	2.3713	1.2095		2.0157	2.6416	3.8244	4.9892	5.5241	5.5241
H6	4.1121	2.6225	2.1771	1.1107	2.0157		3.1233	2.3172	4.6502	4.6017	4.6017
H7	2.8013	2.1215	1.0844	2.1799	2.6416	3.1233		3.0649	2.5187	3.5631	3.5631
H8	2.1997	1.0879	2.0795	2.6158	3.8244	2.3172	3.0649		3.0989	2.5524	2.5524
H9	1.0888	2.1500	2.6828	4.1413	4.9892	4.6502	2.5187	3.0989		1.7715	1.7715
H10	1.0932	2.1358	3.2299	4.4650	5.5241	4.6017	3.5631	2.5524	1.7715		1.7498
H11	1.0932	2.1358	3.2299	4.4650	5.5241	4.6017	3.5631	2.5524	1.7715	1.7498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	125.915	C1	C2	H8	116.269
C2	C1	H9	112.019	C2	C1	H10	110.598
C2	C1	H11	110.598	C2	C3	C4	121.085
C2	C3	H7	122.120	C3	C2	H8	117.816
C3	C4	O5	124.685	C3	C4	H6	114.748
C4	C3	H7	116.795	O5	C4	H6	120.567
H9	C1	H10	108.554	H9	C1	H11	108.554
H10	C1	H11	106.320

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.421
2	C	0.001
3	C	-0.117
4	C	0.331
5	O	-0.632
6	H	0.109
7	H	0.133
8	H	0.132
9	H	0.141
10	H	0.162
11	H	0.162

	x	y	z	Total
	3.711	-2.095	0.000	4.261
CHELPG
AIM
ESP

	x	y	z
x	11.775	-1.944	0.000
y	-1.944	8.166	0.000
z	0.000	0.000	5.556

<r²>	160.834
(<r²>)^1/2	12.682

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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