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	hartrees
Energy at 0K	-305.645197
Energy at 298.15K	-305.651844
HF Energy	-304.706914
Nuclear repulsion energy	219.613010

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3855	3629	68.10
2	A'	3266	3074	5.30
3	A'	3251	3060	4.65
4	A'	3198	3010	15.74
5	A'	3102	2920	18.56
6	A'	1858	1749	341.73
7	A'	1753	1651	17.36
8	A'	1546	1456	8.10
9	A'	1471	1385	4.57
10	A'	1431	1347	91.69
11	A'	1363	1283	3.24
12	A'	1333	1255	4.18
13	A'	1241	1168	199.15
14	A'	1148	1081	29.50
15	A'	998	940	9.88
16	A'	902	849	18.06
17	A'	632	595	56.20
18	A'	503	474	3.36
19	A'	387	364	4.09
20	A'	197	185	0.90
21	A"	3171	2985	18.42
22	A"	1536	1446	5.51
23	A"	1102	1038	2.10
24	A"	1016	957	28.28
25	A"	842	793	20.73
26	A"	696	655	60.42
27	A"	590	555	73.29
28	A"	197	185	0.33
29	A"	191	179	0.16
30	A"	87	82	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.100	-0.380	0.000
C2	0.000	0.610	0.000
C3	1.301	0.284	0.000
C4	2.418	1.285	0.000
O5	-0.671	-1.671	0.000
O6	-2.282	-0.089	0.000
H7	-0.332	1.641	0.000
H8	1.578	-0.764	0.000
H9	2.037	2.306	0.000
H10	3.052	1.152	0.879
H11	3.052	1.152	-0.879
H12	-1.476	-2.208	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4798	2.4911	3.8917	1.3606	1.2173	2.1615	2.7051	4.1295	4.5121	4.5121	1.8664
C2	1.4798		1.3412	2.5101	2.3774	2.3869	1.0825	2.0922	2.6504	3.2221	3.2221	3.1810
C3	2.4911	1.3412		1.4996	2.7765	3.6026	2.1224	1.0841	2.1517	2.1428	2.1428	3.7311
C4	3.8917	2.5101	1.4996		4.2749	4.8966	2.7719	2.2147	1.0897	1.0920	1.0920	5.2307
O5	1.3606	2.3774	2.7765	4.2749		2.2579	3.3286	2.4243	4.8110	4.7538	4.7538	0.9679
O6	1.2173	2.3869	3.6026	4.8966	2.2579		2.6072	3.9184	4.9387	5.5469	5.5469	2.2669
H7	2.1615	1.0825	2.1224	2.7719	3.3286	2.6072		3.0703	2.4599	3.5299	3.5299	4.0150
H8	2.7051	2.0922	1.0841	2.2147	2.4243	3.9184	3.0703		3.1044	2.5724	2.5724	3.3776
H9	4.1295	2.6504	2.1517	1.0897	4.8110	4.9387	2.4599	3.1044		1.7708	1.7708	5.7197
H10	4.5121	3.2221	2.1428	1.0920	4.7538	5.5469	3.5299	2.5724	1.7708		1.7572	5.7064
H11	4.5121	3.2221	2.1428	1.0920	4.7538	5.5469	3.5299	2.5724	1.7708	1.7572		5.7064
H12	1.8664	3.1810	3.7311	5.2307	0.9679	2.2669	4.0150	3.3776	5.7197	5.7064	5.7064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.957	C1	C2	H7	114.147
C1	O5	H12	105.319	C2	C1	O5	113.585
C2	C1	O6	124.218	C2	C3	C4	124.059
C2	C3	H8	118.849	C3	C2	H7	121.896
C3	C4	H9	111.420	C3	C4	H10	110.561
C3	C4	H11	110.561	C4	C3	H8	117.092
O5	C1	O6	122.197	H9	C4	H10	108.518
H9	C4	H11	108.518	H10	C4	H11	107.129

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

using model chemistry: QCISD/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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All results from a given calculation for C4H6O2 (Crotonic Acid)

using model chemistry: QCISD/6-31G**

States and conformations

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