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	hartrees
Energy at 0K	-305.794391
Energy at 298.15K	-305.800880
HF Energy	-304.801876
Nuclear repulsion energy	220.051768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3826	3655	73.01
2	A'	3227	3083	5.02
3	A'	3209	3066	2.97
4	A'	3149	3008	16.16
5	A'	3060	2923	18.37
6	A'	1829	1747	398.26
7	A'	1729	1652	17.71
8	A'	1518	1450	10.69
9	A'	1448	1383	4.93
10	A'	1406	1343	70.36
11	A'	1354	1294	4.36
12	A'	1325	1266	4.68
13	A'	1234	1179	216.96
14	A'	1134	1083	33.36
15	A'	986	942	11.00
16	A'	891	851	21.59
17	A'	642	614	51.92
18	A'	506	484	2.35
19	A'	388	371	3.56
20	A'	196	188	0.84
21	A"	3122	2982	15.82
22	A"	1493	1427	7.13
23	A"	1077	1029	3.95
24	A"	979	936	35.44
25	A"	804	768	25.09
26	A"	666	636	24.96
27	A"	530	507	91.14
28	A"	184	175	0.14
29	A"	181	173	0.44
30	A"	48	46	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	-1.098	-0.385	0.000
C2	0.000	0.607	0.000
C3	1.298	0.289	0.000
C4	2.408	1.296	0.000
O5	-0.670	-1.673	0.000
O6	-2.271	-0.096	0.000
H7	-0.337	1.637	0.000
H8	1.582	-0.758	0.000
H9	2.022	2.316	0.000
H10	3.043	1.164	0.880
H11	3.043	1.164	-0.880
H12	-1.471	-2.215	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4793	2.4886	3.8879	1.3573	1.2088	2.1600	2.7057	4.1263	4.5076	4.5076	1.8677
C2	1.4793		1.3364	2.5048	2.3766	2.3778	1.0834	2.0899	2.6475	3.2164	3.2164	3.1821
C3	2.4886	1.3364		1.4988	2.7792	3.5902	2.1187	1.0852	2.1526	2.1414	2.1414	3.7330
C4	3.8879	2.5048	1.4988		4.2770	4.8823	2.7660	2.2141	1.0909	1.0933	1.0933	5.2318
O5	1.3573	2.3766	2.7792	4.2770		2.2473	3.3266	2.4312	4.8128	4.7553	4.7553	0.9665
O6	1.2088	2.3778	3.5902	4.8823	2.2473		2.5972	3.9101	4.9246	5.5323	5.5323	2.2649
H7	2.1600	1.0834	2.1187	2.7660	3.3266	2.5972		3.0690	2.4546	3.5245	3.5245	4.0150
H8	2.7057	2.0899	1.0852	2.2141	2.4312	3.9101	3.0690		3.1058	2.5698	2.5698	3.3826
H9	4.1263	2.6475	2.1526	1.0909	4.8128	4.9246	2.4546	3.1058		1.7735	1.7735	5.7209
H10	4.5076	3.2164	2.1414	1.0933	4.7553	5.5323	3.5245	2.5698	1.7735		1.7604	5.7066
H11	4.5076	3.2164	2.1414	1.0933	4.7553	5.5323	3.5245	2.5698	1.7735	1.7604		5.7066
H12	1.8677	3.1821	3.7330	5.2318	0.9665	2.2649	4.0150	3.3826	5.7209	5.7066	5.7066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.130	C1	C2	H7	113.991
C1	O5	H12	105.739	C2	C1	O5	113.753
C2	C1	O6	124.082	C2	C3	C4	124.022
C2	C3	H8	118.951	C3	C2	H7	121.879
C3	C4	H9	111.473	C3	C4	H10	110.426
C3	C4	H11	110.426	C4	C3	H8	117.028
O5	C1	O6	122.165	H9	C4	H10	108.577
H9	C4	H11	108.577	H10	C4	H11	107.237

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

using model chemistry: QCISD/TZVP

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

using model chemistry: QCISD/TZVP

States and conformations

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