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	hartrees
Energy at 0K	-304.608038
Energy at 298.15K	-304.615008
HF Energy	-304.608038
Nuclear repulsion energy	219.800654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4038	3634	119.57
2	A'	3415	3073	8.24
3	A'	3395	3055	4.09
4	A'	3308	2977	29.10
5	A'	3200	2880	31.84
6	A'	1899	1709	582.17
7	A'	1822	1639	117.36
8	A'	1636	1472	18.90
9	A'	1576	1418	10.01
10	A'	1486	1337	115.36
11	A'	1454	1308	12.72
12	A'	1436	1292	3.89
13	A'	1279	1151	167.64
14	A'	1209	1088	94.82
15	A'	1052	947	17.02
16	A'	944	850	24.97
17	A'	660	594	66.51
18	A'	538	484	12.16
19	A'	410	369	6.58
20	A'	207	186	1.12
21	A"	3270	2943	32.63
22	A"	1631	1468	13.93
23	A"	1220	1098	1.62
24	A"	1111	1000	61.01
25	A"	969	872	30.87
26	A"	761	685	73.99
27	A"	600	540	177.92
28	A"	220	198	0.67
29	A"	205	185	0.28
30	A"	123	111	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.360	0.000
C2	0.000	0.620	0.000
C3	1.292	0.279	0.000
C4	2.432	1.259	0.000
O5	-0.690	-1.662	0.000
O6	-2.282	-0.073	0.000
H7	-0.325	1.641	0.000
H8	1.550	-0.764	0.000
H9	2.084	2.283	0.000
H10	3.059	1.108	0.873
H11	3.059	1.108	-0.873
H12	-1.414	-2.286	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4704	2.4730	3.8826	1.3641	1.2197	2.1440	2.6780	4.1360	4.4925	4.4925	1.9525
C2	1.4704		1.3366	2.5149	2.3836	2.3852	1.0716	2.0783	2.6670	3.2180	3.2180	3.2317
C3	2.4730	1.3366		1.5035	2.7742	3.5920	2.1147	1.0744	2.1554	2.1376	2.1376	3.7287
C4	3.8826	2.5149	1.5035		4.2756	4.8993	2.7840	2.2070	1.0817	1.0853	1.0853	5.2309
O5	1.3641	2.3836	2.7742	4.2756		2.2491	3.3226	2.4137	4.8231	4.7418	4.7418	0.9559
O6	1.2197	2.3852	3.5920	4.8993	2.2491		2.6015	3.8946	4.9622	5.5392	5.5392	2.3773
H7	2.1440	1.0716	2.1147	2.7840	3.3226	2.6015		3.0500	2.4941	3.5353	3.5353	4.0751
H8	2.6780	2.0783	1.0744	2.2070	2.4137	3.8946	3.0500		3.0939	2.5574	2.5574	3.3323
H9	4.1360	2.6670	2.1554	1.0817	4.8231	4.9622	2.4941	3.0939		1.7590	1.7590	5.7550
H10	4.4925	3.2180	2.1376	1.0853	4.7418	5.5392	3.5353	2.5574	1.7590		1.7466	5.6819
H11	4.4925	3.2180	2.1376	1.0853	4.7418	5.5392	3.5353	2.5574	1.7590	1.7466		5.6819
H12	1.9525	3.2317	3.7287	5.2309	0.9559	2.3773	4.0751	3.3323	5.7550	5.6819	5.6819

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.455	C1	C2	H7	114.089
C1	O5	H12	113.447	C2	C1	O5	114.421
C2	C1	O6	124.654	C2	C3	C4	124.526
C2	C3	H8	118.682	C3	C2	H7	122.456
C3	C4	H9	111.939	C3	C4	H10	110.276
C3	C4	H11	110.276	C4	C3	H8	116.792
O5	C1	O6	120.925	H9	C4	H10	108.524
H9	C4	H11	108.524	H10	C4	H11	107.158

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

using model chemistry: HF/LANL2DZ

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	0.491
2	C	-0.324
3	C	-0.019
4	C	-0.595
5	O	-0.628
6	O	-0.427
7	H	0.243
8	H	0.232
9	H	0.191
10	H	0.197
11	H	0.197
12	H	0.442

	x	y	z	Total
	3.443	-0.483	0.000	3.477
CHELPG
AIM
ESP

	x	y	z
x	10.704	0.200	0.000
y	0.200	6.082	0.000
z	0.000	0.000	3.806

<r²>	201.261
(<r²>)^1/2	14.187

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

using model chemistry: HF/LANL2DZ

States and conformations

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