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	hartrees
Energy at 0K	-304.695997
Energy at 298.15K
HF Energy	-304.695997
Nuclear repulsion energy	237.962841

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3046	8.06
2	A	3167	3038	14.89
3	A	3158	3030	8.85
4	A	3101	2975	13.96
5	A	3079	2954	23.73
6	A	3079	2954	13.56
7	A	1851	1776	276.90
8	A	1564	1500	0.82
9	A	1538	1475	8.68
10	A	1507	1445	13.63
11	A	1387	1331	1.34
12	A	1377	1322	1.15
13	A	1337	1282	7.88
14	A	1280	1228	6.11
15	A	1236	1186	3.70
16	A	1198	1149	2.91
17	A	1130	1084	130.59
18	A	1109	1064	89.65
19	A	1040	998	19.87
20	A	997	957	52.71
21	A	937	899	2.26
22	A	906	869	13.32
23	A	883	847	20.45
24	A	785	753	6.12
25	A	677	649	6.07
26	A	633	608	3.67
27	A	530	509	1.92
28	A	476	456	2.39
29	A	213	205	3.64
30	A	150	144	0.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.900	0.004	0.005
C2	-0.029	1.209	0.190
C3	-1.400	0.676	-0.249
C4	-1.300	-0.814	0.140
O5	0.123	-1.157	-0.044
O6	2.111	-0.030	-0.079
H7	0.337	2.060	-0.387
H8	-0.030	1.478	1.255
H9	-1.504	0.769	-1.336
H10	-2.242	1.173	0.238
H11	-1.885	-1.476	-0.498
H12	-1.567	-0.969	1.192

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5330	2.4098	2.3511	1.3975	1.2141	2.1667	2.1456	2.8568	3.3603	3.1941	2.9052
C2	1.5330		1.5355	2.3897	2.3823	2.4872	1.0913	1.0986	2.1678	2.2134	3.3364	2.8481
C3	2.4098	1.5355		1.5434	2.3922	3.5853	2.2254	2.1874	1.0951	1.0923	2.2203	2.1933
C4	2.3511	2.3897	1.5434		1.4755	3.5065	3.3490	2.8478	2.1735	2.2013	1.0904	1.0956
O5	1.3975	2.3823	2.3922	1.4755		2.2849	3.2415	2.9419	2.8328	3.3320	2.0841	2.1017
O6	1.2141	2.4872	3.5853	3.5065	2.2849		2.7577	2.9392	3.9098	4.5268	4.2705	4.0023
H7	2.1667	1.0913	2.2254	3.3490	3.2415	2.7577		1.7810	2.4409	2.7980	4.1778	3.9103
H8	2.1456	1.0986	2.1874	2.8478	2.9419	2.9392	1.7810		3.0644	2.4530	3.9046	2.8903
H9	2.8568	2.1678	1.0951	2.1735	2.8328	3.9098	2.4409	3.0644		1.7847	2.4259	3.0675
H10	3.3603	2.2134	1.0923	2.2013	3.3320	4.5268	2.7980	2.4530	1.7847		2.7731	2.4401
H11	3.1941	3.3364	2.2203	1.0904	2.0841	4.2705	4.1778	3.9046	2.4259	2.7731		1.7929
H12	2.9052	2.8481	2.1933	1.0956	2.1017	4.0023	3.9103	2.8903	3.0675	2.4401	1.7929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	103.508	C1	C2	H7	110.168
C1	C2	H8	108.099	C1	O5	C4	109.805
C2	C1	O5	108.685	C2	C1	O6	129.395
C2	C3	C4	101.823	C2	C3	H9	109.854
C2	C3	H10	113.699	C3	C2	H7	114.763
C3	C2	H8	111.200	C3	C4	O5	104.801
C3	C4	H11	113.806	C3	C4	H12	111.293
C4	C3	H9	109.759	C4	C3	H10	112.135
O5	C1	O6	121.914	O5	C4	H11	107.678
O5	C4	H12	108.757	H7	C2	H8	108.835
H9	C3	H10	109.348	H11	C4	H12	110.198

All results from a given calculation for C₄H₆O₂ (γ–Butyrolactone)

using model chemistry: B3PW91/3-21G*

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	0.679
2	C	-0.550
3	C	-0.480
4	C	-0.183
5	O	-0.486
6	O	-0.473
7	H	0.265
8	H	0.265
9	H	0.248
10	H	0.236
11	H	0.247
12	H	0.234

	x	y	z	Total
	-4.232	1.749	0.458	4.602
CHELPG
AIM
ESP

	x	y	z
x	7.553	0.511	-0.141
y	0.511	5.792	0.038
z	-0.141	0.038	4.816

<r²>	142.198
(<r²>)^1/2	11.925

All results from a given calculation for C4H6O2 (γ–Butyrolactone)

using model chemistry: B3PW91/3-21G*

States and conformations

All results from a given calculation for C₄H₆O₂ (γ–Butyrolactone)