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	hartrees
Energy at 0K	-306.118818
Energy at 298.15K	-306.125331
HF Energy	-306.118818
Nuclear repulsion energy	218.371095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3577	3526	43.15
2	A'	3133	3089	6.84
3	A'	3110	3066	5.97
4	A'	3071	3027	10.81
5	A'	2972	2929	13.92
6	A'	1765	1739	315.61
7	A'	1675	1651	27.82
8	A'	1464	1443	17.05
9	A'	1384	1364	6.99
10	A'	1357	1338	71.62
11	A'	1302	1283	2.66
12	A'	1267	1249	5.86
13	A'	1173	1157	200.88
14	A'	1102	1087	34.63
15	A'	956	942	23.08
16	A'	862	849	19.68
17	A'	603	594	51.04
18	A'	484	477	3.11
19	A'	374	368	3.23
20	A'	185	183	0.91
21	A"	3025	2982	11.42
22	A"	1456	1435	8.97
23	A"	1040	1025	0.52
24	A"	984	970	29.03
25	A"	829	817	9.42
26	A"	680	670	57.68
27	A"	585	576	59.13
28	A"	210	207	0.17
29	A"	186	183	0.64
30	A"	99	98	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.105	-0.373	0.000
C2	0.000	0.606	0.000
C3	1.311	0.286	0.000
C4	2.433	1.276	0.000
O5	-0.682	-1.679	0.000
O6	-2.294	-0.074	0.000
H7	-0.333	1.650	0.000
H8	1.587	-0.776	0.000
H9	2.069	2.316	0.000
H10	3.082	1.133	0.884
H11	3.082	1.133	-0.884
H12	-1.516	-2.201	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4766	2.5042	3.9034	1.3724	1.2266	2.1653	2.7217	4.1599	4.5368	4.5368	1.8732
C2	1.4766		1.3495	2.5235	2.3847	2.3931	1.0953	2.1047	2.6839	3.2497	3.2497	3.1905
C3	2.5042	1.3495		1.4962	2.7986	3.6233	2.1359	1.0977	2.1668	2.1532	2.1532	3.7656
C4	3.9034	2.5235	1.4962		4.2933	4.9165	2.7913	2.2198	1.1021	1.1063	1.1063	5.2618
O5	1.3724	2.3847	2.7986	4.2933		2.2750	3.3468	2.4416	4.8503	4.7808	4.7808	0.9845
O6	1.2266	2.3931	3.6233	4.9165	2.2750		2.6113	3.9443	4.9750	5.5811	5.5811	2.2643
H7	2.1653	1.0953	2.1359	2.7913	3.3468	2.6113		3.0939	2.4925	3.5657	3.5657	4.0283
H8	2.7217	2.1047	1.0977	2.2198	2.4416	3.9443	3.0939		3.1297	2.5813	2.5813	3.4147
H9	4.1599	2.6839	2.1668	1.1021	4.8503	4.9750	2.4925	3.1297		1.7914	1.7914	5.7669
H10	4.5368	3.2497	2.1532	1.1063	4.7808	5.5811	3.5657	2.5813	1.7914		1.7683	5.7485
H11	4.5368	3.2497	2.1532	1.1063	4.7808	5.5811	3.5657	2.5813	1.7914	1.7683		5.7485
H12	1.8732	3.1905	3.7656	5.2618	0.9845	2.2643	4.0283	3.4147	5.7669	5.7485	5.7485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.714	C1	C2	H7	113.863
C1	O5	H12	104.057	C2	C1	O5	113.608
C2	C1	O6	124.321	C2	C3	C4	124.863
C2	C3	H8	118.280	C3	C2	H7	121.423
C3	C4	H9	112.114	C3	C4	H10	110.770
C3	C4	H11	110.770	C4	C3	H8	116.857
O5	C1	O6	122.070	H9	C4	H10	108.428
H9	C4	H11	108.428	H10	C4	H11	106.109

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

using model chemistry: PBEPBE/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	0.513
2	C	-0.173
3	C	-0.073
4	C	-0.543
5	O	-0.549
6	O	-0.449
7	H	0.156
8	H	0.172
9	H	0.178
10	H	0.185
11	H	0.185
12	H	0.398

	x	y	z	Total
	2.538	-0.344	0.000	2.562
CHELPG
AIM
ESP

	x	y	z
x	11.370	1.112	0.000
y	1.112	7.417	0.000
z	0.000	0.000	3.892

<r²>	202.155
(<r²>)^1/2	14.218

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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