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	hartrees
Energy at 0K	-265.751947
Energy at 298.15K	-265.757645
HF Energy	-265.751947
Nuclear repulsion energy	174.219504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	2936	10.18
2	A'	3231	2928	38.85
3	A'	2088	1892	657.51
4	A'	1657	1502	2.57
5	A'	1583	1434	14.80
6	A'	1496	1356	44.37
7	A'	1355	1228	8.70
8	A'	1250	1133	176.93
9	A'	1100	997	93.73
10	A'	1073	972	61.42
11	A'	969	878	4.20
12	A'	828	750	0.33
13	A'	546	495	5.24
14	A"	3298	2990	24.51
15	A"	3281	2974	4.75
16	A"	1308	1186	0.03
17	A"	1273	1154	2.41
18	A"	1170	1060	7.03
19	A"	858	778	3.09
20	A"	574	521	9.18
21	A"	192	174	0.00

Atom	x (Å)	y (Å)	z (Å)
O1	-1.010	-0.266	0.000
C2	0.000	0.622	0.000
O3	-0.067	1.784	0.000
C4	1.073	-0.440	0.000
H5	1.690	-0.433	0.884
H6	1.690	-0.433	-0.884
C7	-0.115	-1.397	0.000
H8	-0.255	-1.991	-0.888
H9	-0.255	-1.991	0.888

	O1	C2	O3	C4	H5	H6	C7	H8	H9
O1		1.3449	2.2568	2.0903	2.8464	2.8464	1.4426	2.0817	2.0817
C2	1.3449		1.1646	1.5090	2.1797	2.1797	2.0222	2.7712	2.7712
O3	2.2568	1.1646		2.4991	2.9644	2.9644	3.1819	3.8829	3.8829
C4	2.0903	1.5090	2.4991		1.0784	1.0784	1.5258	2.2269	2.2269
H5	2.8464	2.1797	2.9644	1.0784		1.7683	2.2292	3.0580	2.4924
H6	2.8464	2.1797	2.9644	1.0784	1.7683		2.2292	2.4924	3.0580
C7	1.4426	2.0222	3.1819	1.5258	2.2292	2.2292		1.0771	1.0771
H8	2.0817	2.7712	3.8829	2.2269	3.0580	2.4924	1.0771		1.7753
H9	2.0817	2.7712	3.8829	2.2269	2.4924	3.0580	1.0771	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	O3	127.997	O1	C2	C4	94.003
O1	C7	C4	89.481	O1	C7	H8	110.572
O1	C7	H9	110.572	C2	O1	C7	92.948
C2	C4	H5	113.759	C2	C4	H6	113.759
C2	C4	C7	83.568	O3	C2	C4	138.000
C4	C7	H8	116.583	C4	C7	H9	116.583
H5	C4	H6	110.146	H5	C4	C7	116.703
H6	C4	C7	116.703	H8	C7	H9	110.990

All results from a given calculation for C₃H₄O₂ (β–Propiolactone)

using model chemistry: HF/Def2TZVPP

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	O	-0.360
2	C	0.477
3	O	-0.397
4	C	-0.148
5	H	0.072
6	H	0.072
7	C	0.173
8	H	0.055
9	H	0.055

	x	y	z	Total
	2.170	-4.089	0.000	4.629
CHELPG
AIM
ESP

	x	y	z
x	5.032	0.059	0.000
y	0.059	6.545	0.000
z	0.000	0.000	4.262

<r²>	92.311
(<r²>)^1/2	9.608

All results from a given calculation for C3H4O2 (β–Propiolactone)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₃H₄O₂ (β–Propiolactone)