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	hartrees
Energy at 0K	-306.143960
Energy at 298.15K	-306.150519
HF Energy	-306.143960
Nuclear repulsion energy	218.349792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3571	52.06
2	A'	3123	3105	5.43
3	A'	3099	3081	4.91
4	A'	3065	3048	8.40
5	A'	2959	2942	13.48
6	A'	1757	1747	319.23
7	A'	1669	1659	30.14
8	A'	1404	1396	17.63
9	A'	1347	1340	80.72
10	A'	1336	1328	0.72
11	A'	1276	1268	3.22
12	A'	1229	1222	5.41
13	A'	1160	1154	191.09
14	A'	1096	1089	25.37
15	A'	945	939	24.44
16	A'	855	850	20.76
17	A'	602	599	50.06
18	A'	483	481	2.95
19	A'	375	372	2.89
20	A'	186	185	0.88
21	A"	3018	3001	8.00
22	A"	1395	1387	8.27
23	A"	1019	1013	1.46
24	A"	976	970	25.74
25	A"	838	833	7.89
26	A"	682	678	39.33
27	A"	578	575	60.82
28	A"	214	213	0.38
29	A"	188	187	0.65
30	A"	106	105	0.28

Atom	x (Å)	y (Å)	z (Å)
C1	-1.108	-0.367	0.000
C2	0.000	0.612	0.000
C3	1.310	0.282	0.000
C4	2.443	1.256	0.000
O5	-0.688	-1.671	0.000
O6	-2.296	-0.065	0.000
H7	-0.332	1.661	0.000
H8	1.570	-0.791	0.000
H9	2.094	2.307	0.000
H10	3.095	1.101	0.887
H11	3.095	1.101	-0.887
H12	-1.525	-2.187	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4782	2.5039	3.9044	1.3707	1.2252	2.1714	2.7120	4.1715	4.5398	4.5398	1.8677
C2	1.4782		1.3512	2.5265	2.3840	2.3936	1.1010	2.1054	2.6942	3.2567	3.2567	3.1875
C3	2.5039	1.3512		1.4941	2.7937	3.6228	2.1448	1.1035	2.1716	2.1549	2.1549	3.7598
C4	3.9044	2.5265	1.4941		4.2859	4.9196	2.8043	2.2252	1.1073	1.1116	1.1116	5.2540
O5	1.3707	2.3840	2.7937	4.2859		2.2726	3.3514	2.4235	4.8541	4.7730	4.7730	0.9840
O6	1.2252	2.3936	3.6228	4.9196	2.2726		2.6150	3.9336	4.9897	5.5866	5.5866	2.2573
H7	2.1714	1.1010	2.1448	2.8043	3.3514	2.6150		3.1034	2.5103	3.5840	3.5840	4.0293
H8	2.7120	2.1054	1.1035	2.2252	2.4235	3.9336	3.1034		3.1417	2.5866	2.5866	3.3961
H9	4.1715	2.6942	2.1716	1.1073	4.8541	4.9897	2.5103	3.1417		1.8008	1.8008	5.7703
H10	4.5398	3.2567	2.1549	1.1116	4.7730	5.5866	3.5840	2.5866	1.8008		1.7733	5.7402
H11	4.5398	3.2567	2.1549	1.1116	4.7730	5.5866	3.5840	2.5866	1.8008	1.7733		5.7402
H12	1.8677	3.1875	3.7598	5.2540	0.9840	2.2573	4.0293	3.3961	5.7703	5.7402	5.7402

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.434	C1	C2	H7	113.883
C1	O5	H12	103.755	C2	C1	O5	113.561
C2	C1	O6	124.334	C2	C3	C4	125.161
C2	C3	H8	117.762	C3	C2	H7	121.682
C3	C4	H9	112.331	C3	C4	H10	110.725
C3	C4	H11	110.725	C4	C3	H8	117.077
O5	C1	O6	122.105	H9	C4	H10	108.502
H9	C4	H11	108.502	H10	C4	H11	105.808

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

using model chemistry: PBEPBE/cc-pVDZ

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	0.142
2	C	-0.020
3	C	-0.039
4	C	-0.012
5	O	-0.154
6	O	-0.228
7	H	0.001
8	H	0.010
9	H	0.038
10	H	0.059
11	H	0.059
12	H	0.143

	x	y	z	Total
	2.493	-0.376	0.000	2.521
CHELPG
AIM
ESP

	x	y	z
x	11.716	1.168	0.000
y	1.168	7.807	0.000
z	0.000	0.000	4.169

<r²>	202.280
(<r²>)^1/2	14.223

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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