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	hartrees
Energy at 0K	-306.281026
Energy at 298.15K	-306.273389
HF Energy	-306.481884
Nuclear repulsion energy	219.511225

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3701	3554	59.97
2	A'	3206	3078	6.90
3	A'	3185	3059	4.65
4	A'	3130	3006	14.24
5	A'	3038	2917	16.24
6	A'	1825	1753	374.29
7	A'	1725	1657	24.40
8	A'	1513	1453	14.58
9	A'	1438	1381	4.83
10	A'	1397	1341	83.74
11	A'	1346	1292	3.12
12	A'	1314	1262	5.98
13	A'	1215	1167	222.93
14	A'	1126	1081	35.47
15	A'	981	942	15.75
16	A'	887	851	19.38
17	A'	627	602	54.17
18	A'	500	480	3.47
19	A'	384	369	3.43
20	A'	192	185	1.00
21	A"	3085	2963	15.67
22	A"	1506	1446	7.77
23	A"	1086	1042	0.86
24	A"	1019	979	28.27
25	A"	863	829	12.66
26	A"	702	674	55.42
27	A"	590	566	73.74
28	A"	213	205	0.09
29	A"	192	185	0.44
30	A"	105	100	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.100	-0.377	0.000
C2	0.000	0.606	0.000
C3	1.302	0.289	0.000
C4	2.422	1.281	0.000
O5	-0.681	-1.673	0.000
O6	-2.279	-0.083	0.000
H7	-0.335	1.639	0.000
H8	1.580	-0.764	0.000
H9	2.057	2.312	0.000
H10	3.065	1.140	0.879
H11	3.065	1.140	-0.879
H12	-1.496	-2.208	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4750	2.4924	3.8932	1.3620	1.2156	2.1564	2.7079	4.1472	4.5192	4.5192	1.8728
C2	1.4750		1.3398	2.5149	2.3782	2.3812	1.0866	2.0910	2.6729	3.2333	3.2333	3.1862
C3	2.4924	1.3398		1.4968	2.7893	3.6005	2.1222	1.0887	2.1600	2.1465	2.1465	3.7497
C4	3.8932	2.5149	1.4968		4.2846	4.8958	2.7809	2.2115	1.0943	1.0982	1.0982	5.2465
O5	1.3620	2.3782	2.7893	4.2846		2.2546	3.3302	2.4371	4.8353	4.7667	4.7667	0.9748
O6	1.2156	2.3812	3.6005	4.8958	2.2546		2.5973	3.9192	4.9541	5.5528	5.5528	2.2642
H7	2.1564	1.0866	2.1222	2.7809	3.3302	2.5973		3.0730	2.4851	3.5474	3.5474	4.0180
H8	2.7079	2.0910	1.0887	2.2115	2.4371	3.9192	3.0730		3.1129	2.5698	2.5698	3.3983
H9	4.1472	2.6729	2.1600	1.0943	4.8353	4.9541	2.4851	3.1129		1.7786	1.7786	5.7493
H10	4.5192	3.2333	2.1465	1.0982	4.7667	5.5528	3.5474	2.5698	1.7786		1.7589	5.7259
H11	4.5192	3.2333	2.1465	1.0982	4.7667	5.5528	3.5474	2.5698	1.7786	1.7589		5.7259
H12	1.8728	3.1862	3.7497	5.2465	0.9748	2.2642	4.0180	3.3983	5.7493	5.7259	5.7259

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.625	C1	C2	H7	113.504
C1	O5	H12	106.254	C2	C1	O5	113.399
C2	C1	O6	123.793	C2	C3	C4	124.879
C2	C3	H8	118.723	C3	C2	H7	121.871
C3	C4	H9	111.841	C3	C4	H10	110.624
C3	C4	H11	110.624	C4	C3	H8	116.398
O5	C1	O6	122.808	H9	C4	H10	108.477
H9	C4	H11	108.477	H10	C4	H11	106.622

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

using model chemistry: G3B3

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	0.567
2	C	-0.172
3	C	-0.062
4	C	-0.497
5	O	-0.585
6	O	-0.479
7	H	0.150
8	H	0.167
9	H	0.165
10	H	0.170
11	H	0.170
12	H	0.408

	x	y	z	Total
	2.595	-0.367	0.000	2.621
CHELPG
AIM
ESP

<r²>	200.792
(<r²>)^1/2	14.170

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

using model chemistry: G3B3

States and conformations

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