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	hartrees
Energy at 0K	-305.780249
Energy at 298.15K	-305.786773
HF Energy	-304.802780
Nuclear repulsion energy	220.460201

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3659	77.82
2	A'	3237	3069	4.67
3	A'	3219	3052	2.93
4	A'	3160	2996	15.74
5	A'	3069	2910	17.84
6	A'	1880	1782	398.94
7	A'	1756	1665	17.49
8	A'	1522	1443	10.47
9	A'	1452	1376	6.03
10	A'	1420	1347	77.65
11	A'	1362	1291	3.89
12	A'	1330	1261	5.80
13	A'	1248	1183	226.96
14	A'	1139	1079	28.57
15	A'	992	941	10.08
16	A'	899	852	21.96
17	A'	650	616	53.99
18	A'	511	485	2.21
19	A'	390	370	3.49
20	A'	198	187	0.89
21	A"	3133	2970	15.28
22	A"	1496	1418	7.36
23	A"	1082	1025	4.23
24	A"	987	936	36.44
25	A"	817	774	22.81
26	A"	672	637	25.70
27	A"	532	504	95.78
28	A"	185	175	0.21
29	A"	183	173	0.40
30	A"	49	46	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.388	0.000
C2	0.000	0.606	0.000
C3	1.295	0.291	0.000
C4	2.403	1.299	0.000
O5	-0.670	-1.672	0.000
O6	-2.265	-0.099	0.000
H7	-0.340	1.634	0.000
H8	1.581	-0.755	0.000
H9	2.015	2.318	0.000
H10	3.038	1.169	0.880
H11	3.038	1.169	-0.880
H12	-1.465	-2.218	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4799	2.4864	3.8852	1.3531	1.2028	2.1588	2.7034	4.1242	4.5050	4.5050	1.8666
C2	1.4799		1.3328	2.5010	2.3738	2.3719	1.0828	2.0864	2.6447	3.2126	3.2126	3.1808
C3	2.4864	1.3328		1.4980	2.7770	3.5811	2.1156	1.0845	2.1516	2.1408	2.1408	3.7296
C4	3.8852	2.5010	1.4980		4.2740	4.8726	2.7629	2.2126	1.0903	1.0927	1.0927	5.2276
O5	1.3531	2.3738	2.7770	4.2740		2.2396	3.3220	2.4305	4.8093	4.7530	4.7530	0.9646
O6	1.2028	2.3719	3.5811	4.8726	2.2396		2.5904	3.9015	4.9157	5.5228	5.5228	2.2643
H7	2.1588	1.0828	2.1156	2.7629	3.3220	2.5904		3.0656	2.4524	3.5211	3.5211	4.0127
H8	2.7034	2.0864	1.0845	2.2126	2.4305	3.9015	3.0656		3.1040	2.5688	2.5688	3.3790
H9	4.1242	2.6447	2.1516	1.0903	4.8093	4.9157	2.4524	3.1040		1.7721	1.7721	5.7173
H10	4.5050	3.2126	2.1408	1.0927	4.7530	5.5228	3.5211	2.5688	1.7721		1.7592	5.7026
H11	4.5050	3.2126	2.1408	1.0927	4.7530	5.5228	3.5211	2.5688	1.7721	1.7592		5.7026
H12	1.8666	3.1808	3.7296	5.2276	0.9646	2.2643	4.0127	3.3790	5.7173	5.7026	5.7026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.169	C1	C2	H7	113.891
C1	O5	H12	106.084	C2	C1	O5	113.763
C2	C1	O6	123.964	C2	C3	C4	124.030
C2	C3	H8	118.967	C3	C2	H7	121.940
C3	C4	H9	111.485	C3	C4	H10	110.471
C3	C4	H11	110.471	C4	C3	H8	117.003
O5	C1	O6	122.273	H9	C4	H10	108.534
H9	C4	H11	108.534	H10	C4	H11	107.216

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

using model chemistry: CCD/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: CCD/TZVP

States and conformations

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