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	hartrees
Energy at 0K	-306.016753
Energy at 298.15K	-306.023511
HF Energy	-304.812130
Nuclear repulsion energy	221.297924

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3796	3604	94.24
2	A'	3256	3091	2.13
3	A'	3235	3071	1.85
4	A'	3176	3015	9.23
5	A'	3086	2930	11.03
6	A'	1825	1732	306.21
7	A'	1728	1640	26.10
8	A'	1511	1434	13.33
9	A'	1422	1350	10.98
10	A'	1405	1334	92.38
11	A'	1341	1273	3.45
12	A'	1304	1238	4.05
13	A'	1209	1147	184.75
14	A'	1139	1081	38.74
15	A'	989	939	18.75
16	A'	892	847	23.08
17	A'	631	599	51.63
18	A'	504	478	2.32
19	A'	387	368	3.16
20	A'	194	184	0.96
21	A"	3147	2988	7.30
22	A"	1505	1429	7.92
23	A"	1093	1038	3.94
24	A"	1043	990	34.90
25	A"	897	851	7.45
26	A"	716	680	30.93
27	A"	586	557	82.14
28	A"	216	205	0.11
29	A"	201	191	0.71
30	A"	102	97	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.092	-0.370	0.000
C2	0.000	0.604	0.000
C3	1.292	0.279	0.000
C4	2.402	1.263	0.000
O5	-0.669	-1.656	0.000
O6	-2.265	-0.076	0.000
H7	-0.317	1.631	0.000
H8	1.552	-0.767	0.000
H9	2.031	2.281	0.000
H10	3.035	1.123	0.873
H11	3.035	1.123	-0.873
H12	-1.479	-2.183	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4634	2.4704	3.8571	1.3531	1.2091	2.1463	2.6736	4.0970	4.4752	4.4752	1.8534
C2	1.4634		1.3320	2.4911	2.3567	2.3645	1.0754	2.0709	2.6343	3.2008	3.2008	3.1550
C3	2.4704	1.3320		1.4839	2.7545	3.5739	2.1021	1.0777	2.1349	2.1250	2.1250	3.7063
C4	3.8571	2.4911	1.4839		4.2370	4.8552	2.7448	2.2007	1.0843	1.0871	1.0871	5.1902
O5	1.3531	2.3567	2.7545	4.2370		2.2453	3.3059	2.3924	4.7742	4.7126	4.7126	0.9664
O6	1.2091	2.3645	3.5739	4.8552	2.2453		2.5896	3.8788	4.9000	5.5036	5.5036	2.2485
H7	2.1463	1.0754	2.1021	2.7448	3.3059	2.5896		3.0410	2.4369	3.5017	3.5017	3.9872
H8	2.6736	2.0709	1.0777	2.2007	2.3924	3.8788	3.0410		3.0859	2.5564	2.5564	3.3456
H9	4.0970	2.6343	2.1349	1.0843	4.7742	4.9000	2.4369	3.0859		1.7640	1.7640	5.6791
H10	4.4752	3.2008	2.1250	1.0871	4.7126	5.5036	3.5017	2.5564	1.7640		1.7456	5.6634
H11	4.4752	3.2008	2.1250	1.0871	4.7126	5.5036	3.5017	2.5564	1.7640	1.7456		5.6634
H12	1.8534	3.1550	3.7063	5.1902	0.9664	2.2485	3.9872	3.3456	5.6791	5.6634	5.6634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.129	C1	C2	H7	114.570
C1	O5	H12	104.842	C2	C1	O5	113.535
C2	C1	O6	124.164	C2	C3	C4	124.334
C2	C3	H8	118.113	C3	C2	H7	121.301
C3	C4	H9	111.508	C3	C4	H10	110.537
C3	C4	H11	110.537	C4	C3	H8	117.553
O5	C1	O6	122.300	H9	C4	H10	108.655
H9	C4	H11	108.655	H10	C4	H11	106.804

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

using model chemistry: MP2=FULL/cc-pVTZ

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: MP2=FULL/cc-pVTZ

States and conformations

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