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	hartrees
Energy at 0K	-304.725691
Energy at 298.15K	-304.732718
HF Energy	-304.725691
Nuclear repulsion energy	221.766486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4098	3721	144.27
2	A'	3364	3055	4.60
3	A'	3347	3039	3.87
4	A'	3276	2975	17.56
5	A'	3179	2886	24.96
6	A'	2013	1828	634.04
7	A'	1869	1697	22.29
8	A'	1581	1435	14.43
9	A'	1525	1384	47.26
10	A'	1512	1373	101.24
11	A'	1428	1297	6.51
12	A'	1390	1262	9.16
13	A'	1338	1215	235.36
14	A'	1197	1087	18.30
15	A'	1042	946	5.91
16	A'	953	866	19.78
17	A'	691	627	64.95
18	A'	540	490	5.56
19	A'	410	373	3.64
20	A'	208	189	1.45
21	A"	3241	2943	20.87
22	A"	1576	1431	7.95
23	A"	1179	1070	3.50
24	A"	1098	997	40.67
25	A"	964	875	30.57
26	A"	775	703	42.50
27	A"	604	549	99.11
28	A"	228	207	0.15
29	A"	210	191	0.50
30	A"	114	103	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.382	0.000
C2	0.000	0.608	0.000
C3	1.287	0.286	0.000
C4	2.415	1.271	0.000
O5	-0.691	-1.651	0.000
O6	-2.249	-0.089	0.000
H7	-0.337	1.636	0.000
H8	1.558	-0.763	0.000
H9	2.055	2.300	0.000
H10	3.047	1.122	0.879
H11	3.047	1.122	-0.879
H12	-1.469	-2.197	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4780	2.4759	3.8816	1.3325	1.1885	2.1562	2.6828	4.1386	4.4954	4.4954	1.8523
C2	1.4780		1.3262	2.5039	2.3624	2.3546	1.0816	2.0754	2.6616	3.2124	3.2124	3.1662
C3	2.4759	1.3262		1.4974	2.7686	3.5556	2.1112	1.0838	2.1550	2.1375	2.1375	3.7094
C4	3.8816	2.5039	1.4974		4.2644	4.8579	2.7757	2.2070	1.0897	1.0929	1.0929	5.2067
O5	1.3325	2.3624	2.7686	4.2644		2.2062	3.3058	2.4184	4.8114	4.7364	4.7364	0.9503
O6	1.1885	2.3546	3.5556	4.8579	2.2062		2.5749	3.8665	4.9224	5.5033	5.5033	2.2473
H7	2.1562	1.0816	2.1112	2.7757	3.3058	2.5749		3.0571	2.4824	3.5339	3.5339	3.9961
H8	2.6828	2.0754	1.0838	2.2070	2.4184	3.8665	3.0571		3.1027	2.5573	2.5573	3.3499
H9	4.1386	2.6616	2.1550	1.0897	4.8114	4.9224	2.4824	3.1027		1.7733	1.7733	5.7129
H10	4.4954	3.2124	2.1375	1.0929	4.7364	5.5033	3.5339	2.5573	1.7733		1.7575	5.6727
H11	4.4954	3.2124	2.1375	1.0929	4.7364	5.5033	3.5339	2.5573	1.7733	1.7575		5.6727
H12	1.8523	3.1662	3.7094	5.2067	0.9503	2.2473	3.9961	3.3499	5.7129	5.6727	5.6727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.907	C1	C2	H7	113.893
C1	O5	H12	107.284	C2	C1	O5	114.307
C2	C1	O6	123.667	C2	C3	C4	124.838
C2	C3	H8	118.552	C3	C2	H7	122.200
C3	C4	H9	111.849	C3	C4	H10	110.236
C3	C4	H11	110.236	C4	C3	H8	116.610
O5	C1	O6	122.026	H9	C4	H10	108.674
H9	C4	H11	108.674	H10	C4	H11	107.030

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

using model chemistry: HF/cc-pVDZ

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	0.413
2	C	-0.126
3	C	-0.066
4	C	0.022
5	O	-0.284
6	O	-0.369
7	H	0.039
8	H	0.053
9	H	0.040
10	H	0.054
11	H	0.054
12	H	0.170

	x	y	z	Total
	2.845	-0.494	0.000	2.887
CHELPG
AIM
ESP

	x	y	z
x	10.368	0.475	0.000
y	0.475	6.495	0.000
z	0.000	0.000	3.975

<r²>	198.437
(<r²>)^1/2	14.087

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

using model chemistry: HF/cc-pVDZ

States and conformations

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