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	hartrees
Energy at 0K	-306.403363
Energy at 298.15K	-306.410041
HF Energy	-306.403363
Nuclear repulsion energy	220.399090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3767	3573	74.67
2	A'	3237	3070	4.68
3	A'	3214	3048	4.63
4	A'	3168	3004	11.47
5	A'	3067	2908	14.00
6	A'	1862	1766	397.78
7	A'	1750	1659	27.77
8	A'	1515	1437	16.74
9	A'	1440	1365	13.52
10	A'	1422	1348	101.86
11	A'	1349	1279	3.03
12	A'	1314	1246	6.02
13	A'	1231	1167	218.18
14	A'	1141	1082	24.94
15	A'	993	942	13.20
16	A'	901	854	20.15
17	A'	632	599	57.39
18	A'	504	478	3.90
19	A'	386	366	3.30
20	A'	192	182	1.05
21	A"	3126	2965	11.72
22	A"	1508	1430	9.62
23	A"	1087	1031	1.08
24	A"	1024	971	34.83
25	A"	871	826	15.13
26	A"	710	673	56.78
27	A"	596	565	76.57
28	A"	210	199	0.17
29	A"	193	183	0.58
30	A"	102	97	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.373	0.000
C2	0.000	0.607	0.000
C3	1.297	0.283	0.000
C4	2.418	1.264	0.000
O5	-0.681	-1.659	0.000
O6	-2.272	-0.078	0.000
H7	-0.331	1.640	0.000
H8	1.566	-0.771	0.000
H9	2.059	2.296	0.000
H10	3.058	1.119	0.878
H11	3.058	1.119	-0.878
H12	-1.493	-2.192	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4707	2.4822	3.8779	1.3523	1.2113	2.1539	2.6934	4.1334	4.5018	4.5018	1.8618
C2	1.4707		1.3368	2.5061	2.3661	2.3730	1.0854	2.0862	2.6635	3.2230	3.2230	3.1717
C3	2.4822	1.3368		1.4902	2.7719	3.5872	2.1196	1.0877	2.1528	2.1386	2.1386	3.7288
C4	3.8779	2.5061	1.4902		4.2605	4.8786	2.7748	2.2063	1.0925	1.0963	1.0963	5.2190
O5	1.3523	2.3661	2.7719	4.2605		2.2435	3.3182	2.4166	4.8117	4.7406	4.7406	0.9707
O6	1.2113	2.3730	3.5872	4.8786	2.2435		2.5924	3.9008	4.9392	5.5334	5.5334	2.2535
H7	2.1539	1.0854	2.1196	2.7748	3.3182	2.5924		3.0684	2.4784	3.5398	3.5398	4.0046
H8	2.6934	2.0862	1.0877	2.2063	2.4166	3.9008	3.0684		3.1064	2.5632	2.5632	3.3728
H9	4.1334	2.6635	2.1528	1.0925	4.8117	4.9392	2.4784	3.1064		1.7760	1.7760	5.7233
H10	4.5018	3.2230	2.1386	1.0963	4.7406	5.5334	3.5398	2.5632	1.7760		1.7561	5.6960
H11	4.5018	3.2230	2.1386	1.0963	4.7406	5.5334	3.5398	2.5632	1.7760	1.7561		5.6960
H12	1.8618	3.1717	3.7288	5.2190	0.9707	2.2535	4.0046	3.3728	5.7233	5.6960	5.6960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.226	C1	C2	H7	114.001
C1	O5	H12	105.360	C2	C1	O5	113.819
C2	C1	O6	124.163	C2	C3	C4	124.781
C2	C3	H8	118.378	C3	C2	H7	121.774
C3	C4	H9	112.008	C3	C4	H10	110.627
C3	C4	H11	110.627	C4	C3	H8	116.841
O5	C1	O6	122.018	H9	C4	H10	108.471
H9	C4	H11	108.471	H10	C4	H11	106.441

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

using model chemistry: mPW1PW91/6-31G*

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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Number	Element	Mulliken
1	C	0.593
2	C	-0.227
3	C	-0.097
4	C	-0.576
5	O	-0.605
6	O	-0.492
7	H	0.189
8	H	0.202
9	H	0.193
10	H	0.198
11	H	0.198
12	H	0.426

	x	y	z	Total
	2.628	-0.408	0.000	2.660
CHELPG
AIM
ESP

	x	y	z
x	10.779	0.821	0.000
y	0.821	6.902	0.000
z	0.000	0.000	3.820

<r²>	199.118
(<r²>)^1/2	14.111

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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