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	hartrees
Energy at 0K	-306.453781
Energy at 298.15K	-306.460508
HF Energy	-306.453781
Nuclear repulsion energy	220.226117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3813	3654	86.51
2	A'	3224	3089	3.69
3	A'	3201	3067	3.22
4	A'	3156	3024	11.05
5	A'	3048	2921	12.51
6	A'	1816	1740	482.10
7	A'	1731	1659	28.66
8	A'	1460	1399	18.47
9	A'	1397	1338	105.65
10	A'	1389	1331	1.94
11	A'	1327	1272	3.60
12	A'	1292	1238	6.51
13	A'	1218	1167	212.80
14	A'	1132	1085	23.05
15	A'	979	938	19.29
16	A'	888	851	22.48
17	A'	629	603	51.93
18	A'	503	482	3.31
19	A'	386	370	3.41
20	A'	192	184	1.24
21	A"	3112	2983	8.58
22	A"	1452	1391	8.90
23	A"	1067	1022	3.60
24	A"	1007	965	38.04
25	A"	875	838	10.66
26	A"	706	676	34.41
27	A"	595	570	75.92
28	A"	215	206	0.29
29	A"	196	188	0.53
30	A"	105	101	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-1.096	-0.373	0.000
C2	0.000	0.607	0.000
C3	1.300	0.284	0.000
C4	2.419	1.266	0.000
O5	-0.686	-1.663	0.000
O6	-2.271	-0.076	0.000
H7	-0.333	1.644	0.000
H8	1.570	-0.774	0.000
H9	2.057	2.300	0.000
H10	3.060	1.116	0.880
H11	3.060	1.116	-0.880
H12	-1.493	-2.194	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4699	2.4838	3.8775	1.3540	1.2121	2.1564	2.6958	4.1329	4.5012	4.5012	1.8645
C2	1.4699		1.3392	2.5066	2.3715	2.3714	1.0895	2.0910	2.6638	3.2244	3.2244	3.1746
C3	2.4838	1.3392		1.4887	2.7807	3.5887	2.1253	1.0920	2.1534	2.1369	2.1369	3.7339
C4	3.8775	2.5066	1.4887		4.2679	4.8777	2.7776	2.2093	1.0955	1.0994	1.0994	5.2225
O5	1.3540	2.3715	2.7807	4.2679		2.2434	3.3263	2.4246	4.8193	4.7465	4.7465	0.9667
O6	1.2121	2.3714	3.5887	4.8777	2.2434		2.5912	3.9039	4.9369	5.5330	5.5330	2.2568
H7	2.1564	1.0895	2.1253	2.7776	3.3263	2.5912		3.0775	2.4781	3.5449	3.5449	4.0102
H8	2.6958	2.0910	1.0920	2.2093	2.4246	3.9039	3.0775		3.1122	2.5629	2.5629	3.3765
H9	4.1329	2.6638	2.1534	1.0955	4.8193	4.9369	2.4781	3.1122		1.7839	1.7839	5.7272
H10	4.5012	3.2244	2.1369	1.0994	4.7465	5.5330	3.5449	2.5629	1.7839		1.7609	5.6979
H11	4.5012	3.2244	2.1369	1.0994	4.7465	5.5330	3.5449	2.5629	1.7839	1.7609		5.6979
H12	1.8645	3.1746	3.7339	5.2225	0.9667	2.2568	4.0102	3.3765	5.7272	5.6979	5.6979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.235	C1	C2	H7	113.995
C1	O5	H12	105.708	C2	C1	O5	114.171
C2	C1	O6	124.023	C2	C3	C4	124.766
C2	C3	H8	118.299	C3	C2	H7	121.770
C3	C4	H9	111.984	C3	C4	H10	110.408
C3	C4	H11	110.408	C4	C3	H8	116.935
O5	C1	O6	121.806	H9	C4	H10	108.721
H9	C4	H11	108.721	H10	C4	H11	106.418

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

using model chemistry: mPW1PW91/aug-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	0.553
2	C	1.113
3	C	0.563
4	C	0.039
5	O	-0.556
6	O	-0.607
7	H	-0.640
8	H	-0.589
9	H	-0.171
10	H	0.030
11	H	0.030
12	H	0.235

	x	y	z	Total
	2.981	-0.268	0.000	2.993
CHELPG
AIM
ESP

	x	y	z
x	12.518	1.045	0.000
y	1.045	8.449	0.000
z	0.000	0.000	5.979

<r²>	200.022
(<r²>)^1/2	14.143

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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