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	hartrees
Energy at 0K	-306.247736
Energy at 298.15K	-306.254451
HF Energy	-306.247736
Nuclear repulsion energy	220.895121

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3671	83.88
2	A'	3203	3076	4.38
3	A'	3178	3052	4.07
4	A'	3138	3014	11.83
5	A'	3040	2920	12.54
6	A'	1842	1769	425.10
7	A'	1732	1663	30.29
8	A'	1479	1420	19.25
9	A'	1406	1350	56.86
10	A'	1400	1345	52.68
11	A'	1332	1279	4.59
12	A'	1293	1241	6.01
13	A'	1216	1168	224.00
14	A'	1130	1086	25.80
15	A'	983	944	16.54
16	A'	892	856	22.75
17	A'	636	611	57.29
18	A'	505	485	3.50
19	A'	387	371	3.02
20	A'	193	185	1.04
21	A"	3097	2974	11.35
22	A"	1472	1413	10.88
23	A"	1073	1031	2.56
24	A"	1015	975	40.43
25	A"	876	842	13.91
26	A"	710	682	39.86
27	A"	581	558	83.29
28	A"	212	204	0.24
29	A"	194	186	0.78
30	A"	105	100	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-1.097	-0.370	0.000
C2	0.000	0.608	0.000
C3	1.293	0.281	0.000
C4	2.416	1.256	0.000
O5	-0.682	-1.655	0.000
O6	-2.266	-0.075	0.000
H7	-0.331	1.641	0.000
H8	1.554	-0.775	0.000
H9	2.061	2.289	0.000
H10	3.055	1.107	0.877
H11	3.055	1.107	-0.877
H12	-1.486	-2.188	0.000

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.4694	2.4774	3.8711	1.3503	1.2056	2.1523	2.6820	4.1284	4.4935	4.4935	1.8595
C2	1.4694		1.3337	2.5015	2.3627	2.3664	1.0852	2.0799	2.6599	3.2176	3.2176	3.1661
C3	2.4774	1.3337		1.4868	2.7656	3.5769	2.1180	1.0879	2.1492	2.1343	2.1343	3.7177
C4	3.8711	2.5015	1.4868		4.2506	4.8673	2.7734	2.2061	1.0917	1.0956	1.0956	5.2045
O5	1.3503	2.3627	2.7656	4.2506		2.2376	3.3146	2.4027	4.8035	4.7285	4.7285	0.9650
O6	1.2056	2.3664	3.5769	4.8673	2.2376		2.5865	3.8837	4.9306	5.5208	5.5208	2.2532
H7	2.1523	1.0852	2.1180	2.7734	3.3146	2.5865		3.0641	2.4780	3.5382	3.5382	4.0000
H8	2.6820	2.0799	1.0879	2.2061	2.4027	3.8837	3.0641		3.1050	2.5617	2.5617	3.3524
H9	4.1284	2.6599	2.1492	1.0917	4.8035	4.9306	2.4780	3.1050		1.7759	1.7759	5.7118
H10	4.4935	3.2176	2.1343	1.0956	4.7285	5.5208	3.5382	2.5617	1.7759		1.7541	5.6786
H11	4.4935	3.2176	2.1343	1.0956	4.7285	5.5208	3.5382	2.5617	1.7759	1.7541		5.6786
H12	1.8595	3.1661	3.7177	5.2045	0.9650	2.2532	4.0000	3.3524	5.7118	5.6786	5.6786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.144	C1	C2	H7	113.964
C1	O5	H12	105.654	C2	C1	O5	113.779
C2	C1	O6	124.122	C2	C3	C4	124.880
C2	C3	H8	118.037	C3	C2	H7	121.892
C3	C4	H9	112.011	C3	C4	H10	110.564
C3	C4	H11	110.564	C4	C3	H8	117.083
O5	C1	O6	122.099	H9	C4	H10	108.572
H9	C4	H11	108.572	H10	C4	H11	106.364

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

using model chemistry: HSEh1PBE/6-311G**

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	0.398
2	C	-0.232
3	C	-0.092
4	C	-0.319
5	O	-0.345
6	O	-0.356
7	H	0.132
8	H	0.140
9	H	0.132
10	H	0.144
11	H	0.144
12	H	0.255

	x	y	z	Total
	2.652	-0.396	0.000	2.682
CHELPG
AIM
ESP

	x	y	z
x	11.268	0.873	0.000
y	0.873	7.341	0.000
z	0.000	0.000	4.406

<r²>	198.666
(<r²>)^1/2	14.095

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

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