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	hartrees
Energy at 0K	-304.430951
Energy at 298.15K	-304.437542
HF Energy	-304.430951
Nuclear repulsion energy	217.557611

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3367	3336	13.06
2	A'	3143	3115	4.70
3	A'	3117	3088	1.54
4	A'	3065	3037	10.94
5	A'	2969	2942	9.59
6	A'	1709	1694	216.18
7	A'	1658	1643	18.14
8	A'	1500	1486	19.62
9	A'	1411	1398	13.08
10	A'	1352	1339	37.95
11	A'	1312	1300	4.78
12	A'	1287	1276	0.50
13	A'	1139	1128	101.41
14	A'	1072	1063	118.88
15	A'	955	947	37.81
16	A'	841	833	25.92
17	A'	589	583	48.82
18	A'	477	473	3.38
19	A'	385	382	3.18
20	A'	197	195	0.56
21	A"	3017	2990	10.08
22	A"	1496	1483	11.99
23	A"	1068	1059	1.23
24	A"	999	990	49.65
25	A"	855	847	4.14
26	A"	678	672	43.21
27	A"	563	558	104.16
28	A"	210	208	0.09
29	A"	191	190	1.24
30	A"	114	113	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.117	-0.329	0.000
C2	0.000	0.632	0.000
C3	1.294	0.258	0.000
C4	2.458	1.211	0.000
O5	-0.657	-1.654	0.000
O6	-2.326	-0.048	0.000
H7	-0.301	1.683	0.000
H8	1.520	-0.814	0.000
H9	2.123	2.261	0.000
H10	3.096	1.041	0.888
H11	3.096	1.041	-0.888
H12	-1.482	-2.234	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4736	2.4814	3.8923	1.4024	1.2411	2.1708	2.6810	4.1484	4.5187	4.5187	1.9397
C2	1.4736		1.3471	2.5251	2.3791	2.4231	1.0928	2.0983	2.6763	3.2472	3.2472	3.2269
C3	2.4814	1.3471		1.5039	2.7324	3.6327	2.1389	1.0961	2.1679	2.1565	2.1565	3.7309
C4	3.8923	2.5251	1.5039		4.2324	4.9464	2.7996	2.2316	1.1026	1.1071	1.1071	5.2336
O5	1.4024	2.3791	2.7324	4.2324		2.3157	3.3558	2.3337	4.8025	4.7059	4.7059	1.0082
O6	1.2411	2.4231	3.6327	4.9464	2.3157		2.6632	3.9211	5.0127	5.6013	5.6013	2.3432
H7	2.1708	1.0928	2.1389	2.7996	3.3558	2.6632		3.0907	2.4930	3.5703	3.5703	4.0909
H8	2.6810	2.0983	1.0961	2.2316	2.3337	3.9211	3.0907		3.1342	2.5918	2.5918	3.3209
H9	4.1484	2.6763	2.1679	1.1026	4.8025	5.0127	2.4930	3.1342		1.7958	1.7958	5.7627
H10	4.5187	3.2472	2.1565	1.1071	4.7059	5.6013	3.5703	2.5918	1.7958		1.7769	5.6991
H11	4.5187	3.2472	2.1565	1.1071	4.7059	5.6013	3.5703	2.5918	1.7958	1.7769		5.6991
H12	1.9397	3.2269	3.7309	5.2336	1.0082	2.3432	4.0909	3.3209	5.7627	5.6991	5.6991

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.154	C1	C2	H7	114.710
C1	O5	H12	105.994	C2	C1	O5	111.603
C2	C1	O6	126.183	C2	C3	C4	124.588
C2	C3	H8	118.011	C3	C2	H7	122.135
C3	C4	H9	111.628	C3	C4	H10	110.448
C3	C4	H11	110.448	C4	C3	H8	117.402
O5	C1	O6	122.214	H9	C4	H10	108.715
H9	C4	H11	108.715	H10	C4	H11	106.738

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

using model chemistry: PBEPBE/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	0.553
2	C	-0.257
3	C	-0.144
4	C	-0.653
5	O	-0.521
6	O	-0.463
7	H	0.216
8	H	0.231
9	H	0.221
10	H	0.231
11	H	0.231
12	H	0.356

	x	y	z	Total
	2.253	-0.449	0.000	2.297
CHELPG
AIM
ESP

	x	y	z
x	10.697	0.978	0.000
y	0.978	6.892	0.000
z	0.000	0.000	3.155

<r²>	201.701
(<r²>)^1/2	14.202

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

using model chemistry: PBEPBE/3-21G

States and conformations

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