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	hartrees
Energy at 0K	-306.298639
Energy at 298.15K	-306.305195
HF Energy	-306.298639
Nuclear repulsion energy	216.110017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3457	3431	17.60
2	A'	3130	3106	10.64
3	A'	3110	3086	3.77
4	A'	3051	3028	18.43
5	A'	2953	2931	18.92
6	A'	1676	1664	214.42
7	A'	1627	1615	94.93
8	A'	1491	1480	14.95
9	A'	1420	1409	6.59
10	A'	1338	1328	26.16
11	A'	1316	1306	31.13
12	A'	1303	1293	2.85
13	A'	1146	1137	109.27
14	A'	1083	1075	112.08
15	A'	955	948	42.14
16	A'	829	823	41.48
17	A'	593	588	43.28
18	A'	485	482	3.81
19	A'	378	375	4.53
20	A'	189	187	0.66
21	A"	2999	2976	19.90
22	A"	1485	1473	9.92
23	A"	1073	1065	0.00
24	A"	998	991	35.16
25	A"	849	843	3.07
26	A"	664	659	61.43
27	A"	577	573	102.00
28	A"	208	206	0.06
29	A"	188	187	0.45
30	A"	113	112	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	-1.106	-0.359	0.000
C2	0.000	0.613	0.000
C3	1.316	0.286	0.000
C4	2.448	1.282	0.000
O5	-0.676	-1.703	0.000
O6	-2.324	-0.065	0.000
H7	-0.327	1.656	0.000
H8	1.592	-0.775	0.000
H9	2.085	2.323	0.000
H10	3.097	1.141	0.885
H11	3.097	1.141	-0.885
H12	-1.486	-2.280	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4724	2.5067	3.9144	1.4113	1.2530	2.1606	2.7298	4.1680	4.5492	4.5492	1.9583
C2	1.4724		1.3563	2.5375	2.4128	2.4211	1.0933	2.1118	2.6961	3.2636	3.2636	3.2522
C3	2.5067	1.3563		1.5077	2.8153	3.6573	2.1396	1.0958	2.1770	2.1642	2.1642	3.7992
C4	3.9144	2.5375	1.5077		4.3211	4.9584	2.7995	2.2281	1.1018	1.1066	1.1066	5.3067
O5	1.4113	2.4128	2.8153	4.3211		2.3236	3.3776	2.4507	4.8816	4.8068	4.8068	0.9939
O6	1.2530	2.4211	3.6573	4.9584	2.3236		2.6368	3.9798	5.0140	5.6234	5.6234	2.3684
H7	2.1606	1.0933	2.1396	2.7995	3.3776	2.6368		3.0969	2.5019	3.5734	3.5734	4.1034
H8	2.7298	2.1118	1.0958	2.2281	2.4507	3.9798	3.0969		3.1364	2.5916	2.5916	3.4258
H9	4.1680	2.6961	2.1770	1.1018	4.8816	5.0140	2.5019	3.1364		1.7901	1.7901	5.8252
H10	4.5492	3.2636	2.1642	1.1066	4.8068	5.6234	3.5734	2.5916	1.7901		1.7698	5.7864
H11	4.5492	3.2636	2.1642	1.1066	4.8068	5.6234	3.5734	2.5916	1.7901	1.7698		5.7864
H12	1.9583	3.2522	3.7992	5.3067	0.9939	2.3684	4.1034	3.4258	5.8252	5.7864	5.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.738	C1	C2	H7	113.912
C1	O5	H12	107.748	C2	C1	O5	113.570
C2	C1	O6	125.136	C2	C3	C4	124.665
C2	C3	H8	118.522	C3	C2	H7	121.351
C3	C4	H9	112.145	C3	C4	H10	110.823
C3	C4	H11	110.823	C4	C3	H8	116.814
O5	C1	O6	121.294	H9	C4	H10	108.309
H9	C4	H11	108.309	H10	C4	H11	106.205

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

using model chemistry: BLYP/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	0.384
2	C	-0.070
3	C	-0.034
4	C	-0.430
5	O	-0.520
6	O	-0.391
7	H	0.121
8	H	0.143
9	H	0.140
10	H	0.148
11	H	0.148
12	H	0.360

	x	y	z	Total
	2.733	-0.220	0.000	2.742
CHELPG
AIM
ESP

	x	y	z
x	11.571	1.088	0.000
y	1.088	7.432	0.000
z	0.000	0.000	3.551

<r²>	205.466
(<r²>)^1/2	14.334

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

using model chemistry: BLYP/6-31G

States and conformations

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