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	hartrees
Energy at 0K	-304.791290
Energy at 298.15K	-304.798018
HF Energy	-304.791290
Nuclear repulsion energy	218.900567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3498	3365	22.95
2	A'	3217	3095	4.56
3	A'	3194	3072	0.94
4	A'	3126	3007	12.77
5	A'	3039	2924	10.92
6	A'	1771	1704	259.74
7	A'	1712	1647	15.48
8	A'	1549	1490	17.31
9	A'	1464	1409	9.98
10	A'	1393	1340	47.21
11	A'	1359	1307	8.03
12	A'	1337	1286	0.36
13	A'	1174	1130	125.44
14	A'	1099	1058	128.80
15	A'	979	942	25.01
16	A'	868	835	25.28
17	A'	614	590	52.18
18	A'	495	476	3.86
19	A'	396	381	3.38
20	A'	204	196	0.57
21	A"	3081	2964	12.59
22	A"	1546	1487	10.83
23	A"	1115	1073	0.50
24	A"	1038	999	49.69
25	A"	894	860	6.53
26	A"	703	677	46.28
27	A"	567	545	117.96
28	A"	216	208	0.06
29	A"	197	189	1.04
30	A"	121	116	1.11

Atom	x (Å)	y (Å)	z (Å)
C1	-1.111	-0.333	0.000
C2	0.000	0.629	0.000
C3	1.285	0.262	0.000
C4	2.446	1.215	0.000
O5	-0.660	-1.648	0.000
O6	-2.307	-0.055	0.000
H7	-0.305	1.669	0.000
H8	1.515	-0.800	0.000
H9	2.113	2.257	0.000
H10	3.078	1.048	0.882
H11	3.078	1.048	-0.882
H12	-1.460	-2.241	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4694	2.4678	3.8789	1.3894	1.2288	2.1581	2.6666	4.1349	4.4980	4.4980	1.9395
C2	1.4694		1.3361	2.5153	2.3705	2.4065	1.0835	2.0826	2.6671	3.2295	3.2295	3.2201
C3	2.4678	1.3361		1.5026	2.7253	3.6058	2.1227	1.0863	2.1602	2.1481	2.1481	3.7143
C4	3.8789	2.5153	1.5026		4.2241	4.9201	2.7880	2.2195	1.0939	1.0981	1.0981	5.2154
O5	1.3894	2.3705	2.7253	4.2241		2.2914	3.3355	2.3345	4.7889	4.6928	4.6928	0.9959
O6	1.2288	2.4065	3.6058	4.9201	2.2914		2.6422	3.8943	4.9881	5.5677	5.5677	2.3447
H7	2.1581	1.0835	2.1227	2.7880	3.3355	2.6422		3.0669	2.4880	3.5508	3.5508	4.0770
H8	2.6666	2.0826	1.0863	2.2195	2.3345	3.8943	3.0669		3.1146	2.5764	2.5764	3.3056
H9	4.1349	2.6671	2.1602	1.0939	4.7889	4.9881	2.4880	3.1146		1.7807	1.7807	5.7441
H10	4.4980	3.2295	2.1481	1.0981	4.6928	5.5677	3.5508	2.5764	1.7807		1.7645	5.6739
H11	4.4980	3.2295	2.1481	1.0981	4.6928	5.5677	3.5508	2.5764	1.7807	1.7645		5.6739
H12	1.9395	3.2201	3.7143	5.2154	0.9959	2.3447	4.0770	3.3056	5.7441	5.6739	5.6739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.127	C1	C2	H7	114.577
C1	O5	H12	107.659	C2	C1	O5	111.999
C2	C1	O6	125.991	C2	C3	C4	124.662
C2	C3	H8	118.210	C3	C2	H7	122.296
C3	C4	H9	111.635	C3	C4	H10	110.410
C3	C4	H11	110.410	C4	C3	H8	117.128
O5	C1	O6	122.010	H9	C4	H10	108.660
H9	C4	H11	108.660	H10	C4	H11	106.924

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.623
2	C	-0.257
3	C	-0.127
4	C	-0.609
5	O	-0.565
6	O	-0.496
7	H	0.207
8	H	0.224
9	H	0.207
10	H	0.215
11	H	0.215
12	H	0.362

	x	y	z	Total
	2.317	-0.452	0.000	2.360
CHELPG
AIM
ESP

	x	y	z
x	10.269	0.775	0.000
y	0.775	6.549	0.000
z	0.000	0.000	3.077

<r²>	200.082
(<r²>)^1/2	14.145

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

using model chemistry: B3LYP/3-21G*

States and conformations

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