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	hartrees
Energy at 0K	-305.685789
Energy at 298.15K	-305.692455
HF Energy	-304.738576
Nuclear repulsion energy	218.525700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3745	3592	88.26
2	A'	3230	3097	3.13
3	A'	3211	3079	2.22
4	A'	3165	3035	10.80
5	A'	3057	2932	14.10
6	A'	1777	1704	332.72
7	A'	1693	1624	37.36
8	A'	1477	1417	11.81
9	A'	1396	1339	8.17
10	A'	1377	1321	78.07
11	A'	1320	1266	2.99
12	A'	1285	1232	4.65
13	A'	1204	1154	200.20
14	A'	1127	1081	31.72
15	A'	969	929	24.49
16	A'	874	838	27.37
17	A'	619	594	46.52
18	A'	497	476	2.18
19	A'	383	367	3.62
20	A'	193	185	0.99
21	A"	3136	3007	8.79
22	A"	1468	1407	7.21
23	A"	1057	1014	3.04
24	A"	998	957	36.08
25	A"	846	812	8.42
26	A"	685	657	30.98
27	A"	592	568	79.18
28	A"	211	203	0.12
29	A"	196	188	0.61
30	A"	98	94	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-1.106	-0.370	0.000
C2	0.000	0.614	0.000
C3	1.311	0.274	0.000
C4	2.434	1.270	0.000
O5	-0.681	-1.673	0.000
O6	-2.294	-0.071	0.000
H7	-0.321	1.659	0.000
H8	1.573	-0.789	0.000
H9	2.056	2.303	0.000
H10	3.075	1.127	0.886
H11	3.075	1.127	-0.886
H12	-1.496	-2.204	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4800	2.5010	3.9015	1.3705	1.2246	2.1754	2.7118	4.1407	4.5281	4.5281	1.8754
C2	1.4800		1.3537	2.5210	2.3855	2.3935	1.0938	2.1079	2.6614	3.2407	3.2407	3.1904
C3	2.5010	1.3537		1.5012	2.7850	3.6206	2.1402	1.0957	2.1616	2.1505	2.1505	3.7444
C4	3.9015	2.5210	1.5012		4.2850	4.9141	2.7828	2.2321	1.1002	1.1026	1.1026	5.2456
O5	1.3705	2.3855	2.7850	4.2850		2.2732	3.3511	2.4207	4.8269	4.7673	4.7673	0.9733
O6	1.2246	2.3935	3.6206	4.9141	2.2732		2.6234	3.9329	4.9555	5.5711	5.5711	2.2777
H7	2.1754	1.0938	2.1402	2.7828	3.3511	2.6234		3.0958	2.4633	3.5497	3.5497	4.0380
H8	2.7118	2.1079	1.0957	2.2321	2.4207	3.9329	3.0958		3.1301	2.5910	2.5910	3.3796
H9	4.1407	2.6614	2.1616	1.1002	4.8269	4.9555	2.4633	3.1301		1.7902	1.7902	5.7390
H10	4.5281	3.2407	2.1505	1.1026	4.7673	5.5711	3.5497	2.5910	1.7902		1.7723	5.7249
H11	4.5281	3.2407	2.1505	1.1026	4.7673	5.5711	3.5497	2.5910	1.7902	1.7723		5.7249
H12	1.8754	3.1904	3.7444	5.2456	0.9733	2.2777	4.0380	3.3796	5.7390	5.7249	5.7249

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.843	C1	C2	H7	114.559
C1	O5	H12	105.025	C2	C1	O5	113.563
C2	C1	O6	124.220	C2	C3	C4	123.942
C2	C3	H8	118.379	C3	C2	H7	121.597
C3	C4	H9	111.461	C3	C4	H10	110.422
C3	C4	H11	110.422	C4	C3	H8	117.679
O5	C1	O6	122.216	H9	C4	H10	108.723
H9	C4	H11	108.723	H10	C4	H11	106.960

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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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