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	hartrees
Energy at 0K	-303.598311
Energy at 298.15K	-303.604993
HF Energy	-302.987424
Nuclear repulsion energy	217.543244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3337	28.58
2	A'	3219	3051	5.60
3	A'	3212	3045	0.07
4	A'	3154	2990	12.96
5	A'	3077	2917	11.45
6	A'	1753	1662	116.00
7	A'	1690	1602	34.62
8	A'	1590	1507	8.25
9	A'	1495	1418	7.03
10	A'	1404	1331	36.88
11	A'	1374	1303	10.63
12	A'	1350	1280	0.18
13	A'	1179	1118	109.44
14	A'	1094	1037	147.30
15	A'	983	932	14.51
16	A'	857	813	31.12
17	A'	617	585	52.60
18	A'	491	466	2.08
19	A'	396	375	3.67
20	A'	206	196	0.30
21	A"	3138	2975	13.65
22	A"	1583	1501	8.01
23	A"	1139	1079	0.02
24	A"	1035	981	47.08
25	A"	866	821	8.35
26	A"	685	649	48.21
27	A"	574	544	125.36
28	A"	207	196	0.49
29	A"	192	182	0.71
30	A"	110	104	0.89

Atom	x (Å)	y (Å)	z (Å)
C1	-1.117	-0.342	0.000
C2	0.000	0.634	0.000
C3	1.291	0.266	0.000
C4	2.453	1.238	0.000
O5	-0.650	-1.663	0.000
O6	-2.326	-0.068	0.000
H7	-0.304	1.676	0.000
H8	1.530	-0.794	0.000
H9	2.097	2.273	0.000
H10	3.082	1.084	0.885
H11	3.082	1.084	-0.885
H12	-1.449	-2.256	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4826	2.4837	3.9039	1.4012	1.2393	2.1755	2.6852	4.1432	4.5217	4.5217	1.9432
C2	1.4826		1.3425	2.5267	2.3865	2.4289	1.0862	2.0926	2.6620	3.2381	3.2381	3.2326
C3	2.4837	1.3425		1.5145	2.7369	3.6322	2.1290	1.0870	2.1625	2.1583	2.1583	3.7245
C4	3.9039	2.5267	1.5145		4.2478	4.9540	2.7921	2.2317	1.0953	1.0965	1.0965	5.2378
O5	1.4012	2.3865	2.7369	4.2478		2.3133	3.3570	2.3468	4.7999	4.7175	4.7175	0.9951
O6	1.2393	2.4289	3.6322	4.9540	2.3133		2.6699	3.9233	5.0039	5.5992	5.5992	2.3576
H7	2.1755	1.0862	2.1290	2.7921	3.3570	2.6699		3.0768	2.4740	3.5496	3.5496	4.0959
H8	2.6852	2.0926	1.0870	2.2317	2.3468	3.9233	3.0768		3.1193	2.5919	2.5919	3.3183
H9	4.1432	2.6620	2.1625	1.0953	4.7999	5.0039	2.4740	3.1193		1.7802	1.7802	5.7523
H10	4.5217	3.2381	2.1583	1.0965	4.7175	5.5992	3.5496	2.5919	1.7802		1.7703	5.6980
H11	4.5217	3.2381	2.1583	1.0965	4.7175	5.5992	3.5496	2.5919	1.7802	1.7703		5.6980
H12	1.9432	3.2326	3.7245	5.2378	0.9951	2.3576	4.0959	3.3183	5.7523	5.6980	5.6980

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.006	C1	C2	H7	114.876
C1	O5	H12	107.156	C2	C1	O5	111.667
C2	C1	O6	126.109	C2	C3	C4	124.246
C2	C3	H8	118.555	C3	C2	H7	122.119
C3	C4	H9	110.893	C3	C4	H10	110.478
C3	C4	H11	110.478	C4	C3	H8	117.199
O5	C1	O6	122.224	H9	C4	H10	108.624
H9	C4	H11	108.624	H10	C4	H11	107.653

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

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

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