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	hartrees
Energy at 0K	-306.416816
Energy at 298.15K	-306.423356
HF Energy	-306.416816
Nuclear repulsion energy	219.406770

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3697	3649	59.12
2	A'	3125	3085	7.91
3	A'	3106	3066	4.15
4	A'	3056	3016	14.85
5	A'	2962	2924	16.70
6	A'	1730	1707	422.83
7	A'	1658	1637	27.44
8	A'	1454	1435	19.25
9	A'	1376	1358	6.14
10	A'	1334	1316	55.52
11	A'	1311	1294	10.08
12	A'	1281	1264	7.69
13	A'	1161	1146	196.72
14	A'	1090	1076	58.34
15	A'	948	936	29.62
16	A'	852	841	26.43
17	A'	614	606	45.44
18	A'	491	485	2.23
19	A'	378	373	3.12
20	A'	191	188	1.12
21	A"	3008	2969	12.20
22	A"	1446	1428	7.78
23	A"	1045	1032	2.55
24	A"	985	973	33.92
25	A"	845	834	9.33
26	A"	683	674	30.20
27	A"	559	552	71.81
28	A"	200	198	0.20
29	A"	182	179	0.61
30	A"	92	91	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.383	0.000
C2	0.000	0.600	0.000
C3	1.306	0.295	0.000
C4	2.411	1.299	0.000
O5	-0.678	-1.686	0.000
O6	-2.276	-0.087	0.000
H7	-0.339	1.632	0.000
H8	1.596	-0.754	0.000
H9	2.034	2.325	0.000
H10	3.055	1.163	0.878
H11	3.055	1.163	-0.878
H12	-1.489	-2.218	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4725	2.4964	3.8899	1.3683	1.2154	2.1528	2.7186	4.1395	4.5164	4.5164	1.8765
C2	1.4725		1.3407	2.5100	2.3836	2.3768	1.0869	2.0929	2.6673	3.2283	3.2283	3.1869
C3	2.4964	1.3407		1.4927	2.8035	3.6016	2.1198	1.0888	2.1567	2.1409	2.1409	3.7588
C4	3.8899	2.5100	1.4927		4.2951	4.8867	2.7699	2.2087	1.0932	1.0977	1.0977	5.2515
O5	1.3683	2.3836	2.8035	4.2951		2.2601	3.3350	2.4578	4.8417	4.7770	4.7770	0.9703
O6	1.2154	2.3768	3.6016	4.8867	2.2601		2.5891	3.9290	4.9385	5.5451	5.5451	2.2716
H7	2.1528	1.0869	2.1198	2.7699	3.3350	2.5891		3.0725	2.4723	3.5374	3.5374	4.0182
H8	2.7186	2.0929	1.0888	2.2087	2.4578	3.9290	3.0725		3.1103	2.5636	2.5636	3.4153
H9	4.1395	2.6673	2.1567	1.0932	4.8417	4.9385	2.4723	3.1103		1.7793	1.7793	5.7492
H10	4.5164	3.2283	2.1409	1.0977	4.7770	5.5451	3.5374	2.5636	1.7793		1.7558	5.7315
H11	4.5164	3.2283	2.1409	1.0977	4.7770	5.5451	3.5374	2.5636	1.7793	1.7558		5.7315
H12	1.8765	3.1869	3.7588	5.2515	0.9703	2.2716	4.0182	3.4153	5.7492	5.7315	5.7315

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.972	C1	C2	H7	113.798
C1	O5	H12	105.615	C2	C1	O5	114.460
C2	C1	O6	124.015	C2	C3	C4	124.494
C2	C3	H8	118.631	C3	C2	H7	121.230
C3	C4	H9	111.973	C3	C4	H10	110.563
C3	C4	H11	110.563	C4	C3	H8	116.875
O5	C1	O6	121.525	H9	C4	H10	108.573
H9	C4	H11	108.573	H10	C4	H11	106.407

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)

using model chemistry: B97D3/6-311+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	0.903
2	C	-0.170
3	C	0.103
4	C	-0.386
5	O	-0.552
6	O	-0.745
7	H	0.106
8	H	0.109
9	H	0.110
10	H	0.136
11	H	0.136
12	H	0.252

	x	y	z	Total
	2.913	-0.184	0.000	2.919
CHELPG
AIM
ESP

	x	y	z
x	12.982	1.274	0.000
y	1.274	8.923	0.000
z	0.000	0.000	6.110

<r²>	201.498
(<r²>)^1/2	14.195

All results from a given calculation for C4H6O2 (Crotonic Acid)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₄H₆O₂ (Crotonic Acid)