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	hartrees
Energy at 0K	-302.431023
Energy at 298.15K	-302.437157
HF Energy	-302.431023
Nuclear repulsion energy	215.475002

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3332	9.08
2	A'	3536	3108	0.84
3	A'	3502	3078	5.36
4	A'	3486	3064	16.18
5	A'	3344	2939	0.01
6	A'	1897	1667	82.16
7	A'	1854	1629	21.34
8	A'	1680	1477	9.88
9	A'	1575	1384	2.00
10	A'	1502	1320	35.06
11	A'	1407	1237	0.41
12	A'	1379	1212	4.90
13	A'	1294	1138	133.03
14	A'	1199	1054	16.54
15	A'	1039	913	5.67
16	A'	907	797	8.36
17	A'	584	514	30.10
18	A'	479	421	3.82
19	A'	379	333	3.09
20	A'	173	152	0.53
21	A"	3496	3072	0.00
22	A"	1675	1472	5.56
23	A"	1162	1021	0.58
24	A"	1097	964	20.88
25	A"	868	763	0.91
26	A"	654	575	60.08
27	A"	599	526	22.68
28	A"	196	172	0.79
29	A"	179	157	0.01
30	A"	83	73	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-1.118	-0.381	0.000
C2	0.000	0.638	0.000
C3	1.300	0.317	0.000
C4	2.439	1.323	0.000
O5	-0.617	-1.707	0.000
O6	-2.346	-0.141	0.000
H7	-0.330	1.683	0.000
H8	1.586	-0.744	0.000
H9	2.058	2.352	0.000
H10	3.075	1.181	0.887
H11	3.075	1.181	-0.887
H12	-1.483	-2.250	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5129	2.5172	3.9438	1.4171	1.2512	2.2098	2.7278	4.1896	4.5618	4.5618	1.9036
C2	1.5129		1.3395	2.5329	2.4249	2.4721	1.0961	2.1035	2.6777	3.2462	3.2462	3.2461
C3	2.5172	1.3395		1.5189	2.7883	3.6751	2.1272	1.0989	2.1708	2.1640	2.1640	3.7860
C4	3.9438	2.5329	1.5189		4.3034	5.0036	2.7920	2.2361	1.0969	1.1007	1.1007	5.3047
O5	1.4171	2.4249	2.7883	4.3034		2.3321	3.4024	2.4042	4.8608	4.7711	4.7711	1.0214
O6	1.2512	2.4721	3.6751	5.0036	2.3321		2.7191	3.9775	5.0603	5.6501	5.6501	2.2779
H7	2.2098	1.0961	2.1272	2.7920	3.4024	2.7191		3.0923	2.4794	3.5543	3.5543	4.0983
H8	2.7278	2.1035	1.0989	2.2361	2.4042	3.9775	3.0923		3.1315	2.5908	2.5908	3.4178
H9	4.1896	2.6777	2.1708	1.0969	4.8608	5.0603	2.4794	3.1315		1.7863	1.7863	5.8056
H10	4.5618	3.2462	2.1640	1.1007	4.7711	5.6501	3.5543	2.5908	1.7863		1.7736	5.7734
H11	4.5618	3.2462	2.1640	1.1007	4.7711	5.6501	3.5543	2.5908	1.7863	1.7736		5.7734
H12	1.9036	3.2461	3.7860	5.3047	1.0214	2.2779	4.0983	3.4178	5.8056	5.7734	5.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.780	C1	C2	H7	114.831
C1	O5	H12	101.403	C2	C1	O5	111.671
C2	C1	O6	126.597	C2	C3	C4	124.668
C2	C3	H8	118.906	C3	C2	H7	121.389
C3	C4	H9	111.144	C3	C4	H10	110.372
C3	C4	H11	110.372	C4	C3	H8	116.426
O5	C1	O6	121.733	H9	C4	H10	108.749
H9	C4	H11	108.749	H10	C4	H11	107.352

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

using model chemistry: mPW1PW91/STO-3G

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	0.200
2	C	-0.109
3	C	-0.058
4	C	-0.238
5	O	-0.230
6	O	-0.225
7	H	0.090
8	H	0.095
9	H	0.088
10	H	0.092
11	H	0.092
12	H	0.204

	x	y	z	Total
	1.411	-0.305	0.000	1.444
CHELPG
AIM
ESP

	x	y	z
x	7.093	0.667	0.000
y	0.667	4.381	0.000
z	0.000	0.000	1.513

<r²>	204.431
(<r²>)^1/2	14.298

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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