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	hartrees
Energy at 0K	-304.444118
Energy at 298.15K	-304.450880
HF Energy	-304.444118
Nuclear repulsion energy	219.647618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3568	3424	37.29
2	A'	3239	3109	2.58
3	A'	3212	3083	0.70
4	A'	3153	3027	9.79
5	A'	3056	2934	7.98
6	A'	1805	1732	276.96
7	A'	1734	1664	17.09
8	A'	1544	1482	20.25
9	A'	1460	1402	17.00
10	A'	1412	1355	66.40
11	A'	1360	1306	3.85
12	A'	1332	1278	0.23
13	A'	1184	1137	141.84
14	A'	1119	1074	108.34
15	A'	992	952	26.73
16	A'	887	851	22.47
17	A'	620	595	56.11
18	A'	499	479	4.75
19	A'	400	384	3.37
20	A'	204	196	0.63
21	A"	3111	2986	8.33
22	A"	1540	1478	13.62
23	A"	1116	1071	0.87
24	A"	1042	1000	60.53
25	A"	903	866	7.15
26	A"	712	684	49.88
27	A"	575	552	125.34
28	A"	215	207	0.21
29	A"	198	190	1.17
30	A"	121	116	1.22

Atom	x (Å)	y (Å)	z (Å)
C1	-1.107	-0.330	0.000
C2	0.000	0.630	0.000
C3	1.281	0.256	0.000
C4	2.440	1.202	0.000
O5	-0.660	-1.635	0.000
O6	-2.301	-0.051	0.000
H7	-0.301	1.672	0.000
H8	1.504	-0.809	0.000
H9	2.109	2.245	0.000
H10	3.072	1.033	0.883
H11	3.072	1.033	-0.883
H12	-1.454	-2.230	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4652	2.4584	3.8631	1.3794	1.2265	2.1581	2.6539	4.1194	4.4826	4.4826	1.9311
C2	1.4652		1.3346	2.5059	2.3597	2.3999	1.0842	2.0815	2.6560	3.2212	3.2212	3.2085
C3	2.4584	1.3346		1.4959	2.7098	3.5951	2.1232	1.0876	2.1546	2.1423	2.1423	3.6958
C4	3.8631	2.5059	1.4959		4.2020	4.9037	2.7808	2.2177	1.0944	1.0984	1.0984	5.1903
O5	1.3794	2.3597	2.7098	4.2020		2.2807	3.3266	2.3162	4.7667	4.6714	4.6714	0.9922
O6	1.2265	2.3999	3.5951	4.9037	2.2807		2.6401	3.8794	4.9719	5.5516	5.5516	2.3370
H7	2.1581	1.0842	2.1232	2.7808	3.3266	2.6401		3.0677	2.4770	3.5442	3.5442	4.0686
H8	2.6539	2.0815	1.0876	2.2177	2.3162	3.8794	3.0677		3.1130	2.5746	2.5746	3.2816
H9	4.1194	2.6560	2.1546	1.0944	4.7667	4.9719	2.4770	3.1130		1.7818	1.7818	5.7200
H10	4.4826	3.2212	2.1423	1.0984	4.6714	5.5516	3.5442	2.5746	1.7818		1.7651	5.6487
H11	4.4826	3.2212	2.1423	1.0984	4.6714	5.5516	3.5442	2.5746	1.7818	1.7651		5.6487
H12	1.9311	3.2085	3.6958	5.1903	0.9922	2.3370	4.0686	3.2816	5.7200	5.6487	5.6487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.741	C1	C2	H7	114.844
C1	O5	H12	107.920	C2	C1	O5	112.066
C2	C1	O6	125.909	C2	C3	C4	124.474
C2	C3	H8	118.123	C3	C2	H7	122.415
C3	C4	H9	111.622	C3	C4	H10	110.388
C3	C4	H11	110.388	C4	C3	H8	117.403
O5	C1	O6	122.025	H9	C4	H10	108.691
H9	C4	H11	108.691	H10	C4	H11	106.922

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

using model chemistry: PBE1PBE/3-21G*

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	0.647
2	C	-0.301
3	C	-0.161
4	C	-0.687
5	O	-0.589
6	O	-0.509
7	H	0.242
8	H	0.257
9	H	0.234
10	H	0.243
11	H	0.243
12	H	0.380

	x	y	z	Total
	2.380	-0.501	0.000	2.432
CHELPG
AIM
ESP

	x	y	z
x	10.196	0.707	0.000
y	0.707	6.440	0.000
z	0.000	0.000	3.084

<r²>	198.664
(<r²>)^1/2	14.095

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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