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	hartrees
Energy at 0K	-306.010603
Energy at 298.15K	-306.003094
HF Energy	-304.691276
Nuclear repulsion energy	221.892718

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4073	4073	112.42
2	A'	3375	3375	5.88
3	A'	3364	3364	4.22
4	A'	3279	3279	20.35
5	A'	3187	3187	24.18
6	A'	2018	2018	650.79
7	A'	1875	1875	19.75
8	A'	1620	1620	11.80
9	A'	1551	1551	9.47
10	A'	1515	1515	123.75
11	A'	1443	1443	6.18
12	A'	1410	1410	11.34
13	A'	1350	1350	262.96
14	A'	1201	1201	21.73
15	A'	1043	1043	4.46
16	A'	955	955	18.38
17	A'	692	692	68.40
18	A'	540	540	5.34
19	A'	409	409	4.15
20	A'	208	208	1.41
21	A"	3243	3243	24.28
22	A"	1614	1614	6.80
23	A"	1189	1189	3.80
24	A"	1107	1107	37.31
25	A"	960	960	37.29
26	A"	778	778	63.74
27	A"	628	628	109.15
28	A"	221	221	0.08
29	A"	207	207	0.37
30	A"	110	110	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.382	0.000
C2	0.000	0.608	0.000
C3	1.286	0.287	0.000
C4	2.413	1.278	0.000
O5	-0.691	-1.651	0.000
O6	-2.249	-0.096	0.000
H7	-0.337	1.631	0.000
H8	1.561	-0.757	0.000
H9	2.051	2.302	0.000
H10	3.045	1.133	0.875
H11	3.045	1.133	-0.875
H12	-1.458	-2.205	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4778	2.4749	3.8829	1.3321	1.1869	2.1522	2.6848	4.1374	4.4967	4.4967	1.8585
C2	1.4778		1.3251	2.5043	2.3617	2.3565	1.0773	2.0734	2.6606	3.2115	3.2115	3.1685
C3	2.4749	1.3251		1.5010	2.7675	3.5553	2.1069	1.0790	2.1558	2.1396	2.1396	3.7065
C4	3.8829	2.5043	1.5010		4.2671	4.8601	2.7721	2.2053	1.0861	1.0893	1.0893	5.2073
O5	1.3321	2.3617	2.7675	4.2671		2.2015	3.3009	2.4230	4.8106	4.7404	4.7404	0.9468
O6	1.1869	2.3565	3.5553	4.8601	2.2015		2.5768	3.8672	4.9238	5.5048	5.5048	2.2530
H7	2.1522	1.0773	2.1069	2.7721	3.3009	2.5768		3.0500	2.4804	3.5281	3.5281	3.9970
H8	2.6848	2.0734	1.0790	2.2053	2.4230	3.8672	3.0500		3.0974	2.5572	2.5572	3.3489
H9	4.1374	2.6606	2.1558	1.0861	4.8106	4.9238	2.4804	3.0974		1.7659	1.7659	5.7124
H10	4.4967	3.2115	2.1396	1.0893	4.7404	5.5048	3.5281	2.5572	1.7659		1.7509	5.6736
H11	4.4967	3.2115	2.1396	1.0893	4.7404	5.5048	3.5281	2.5572	1.7659	1.7509		5.6736
H12	1.8585	3.1685	3.7065	5.2073	0.9468	2.2530	3.9970	3.3489	5.7124	5.6736	5.6736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.924	C1	C2	H7	113.855
C1	O5	H12	108.085	C2	C1	O5	114.285
C2	C1	O6	123.983	C2	C3	C4	124.663
C2	C3	H8	118.823	C3	C2	H7	122.221
C3	C4	H9	111.877	C3	C4	H10	110.377
C3	C4	H11	110.377	C4	C3	H8	116.515
O5	C1	O6	121.732	H9	C4	H10	108.542
H9	C4	H11	108.542	H10	C4	H11	106.974

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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