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	hartrees
Energy at 0K	-306.264070
Energy at 298.15K	-306.270125
HF Energy	-306.264070
Nuclear repulsion energy	227.121746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3179	3055	0.00
2	A_g	3062	2943	0.00
3	A_g	1820	1750	0.00
4	A_g	1447	1390	0.00
5	A_g	1395	1341	0.00
6	A_g	1295	1245	0.00
7	A_g	1012	972	0.00
8	A_g	700	673	0.00
9	A_g	528	507	0.00
10	A_g	362	348	0.00
11	A_u	3125	3004	2.88
12	A_u	1449	1392	21.75
13	A_u	951	914	6.29
14	A_u	351	337	4.81
15	A_u	115	111	0.05
16	A_u	49	47	11.40
17	B_g	3126	3004	0.00
18	B_g	1454	1398	0.00
19	B_g	1071	1029	0.00
20	B_g	624	600	0.00
21	B_g	110	106	0.00
22	B_u	3179	3056	10.67
23	B_u	3062	2943	0.27
24	B_u	1821	1750	257.70
25	B_u	1447	1391	30.31
26	B_u	1381	1328	82.22
27	B_u	1141	1096	82.28
28	B_u	920	884	20.18
29	B_u	545	524	42.03
30	B_u	239	229	16.93

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.767	0.000
C2	0.079	-0.767	0.000
C3	1.185	1.563	0.000
C4	-1.185	-1.563	0.000
O5	-1.185	1.247	0.000
O6	1.185	-1.247	0.000
H7	0.952	2.625	0.000
H8	-0.952	-2.625	0.000
H9	1.789	1.302	0.871
H10	1.789	1.302	-0.871
H11	-1.789	-1.302	0.871
H12	-1.789	-1.302	-0.871

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5426	1.4944	2.5797	1.2055	2.3780	2.1243	3.5022	2.1302	2.1302	2.8225	2.8225
C2	1.5426		2.5797	1.4944	2.3780	1.2055	3.5022	2.1243	2.8225	2.8225	2.1302	2.1302
C3	1.4944	2.5797		3.9239	2.3919	2.8098	1.0868	4.7017	1.0919	1.0919	4.2214	4.2214
C4	2.5797	1.4944	3.9239		2.8098	2.3919	4.7017	1.0868	4.2214	4.2214	1.0919	1.0919
O5	1.2055	2.3780	2.3919	2.8098		3.4404	2.5428	3.8782	3.1004	3.1004	2.7605	2.7605
O6	2.3780	1.2055	2.8098	2.3919	3.4404		3.8782	2.5428	2.7605	2.7605	3.1004	3.1004
H7	2.1243	3.5022	1.0868	4.7017	2.5428	3.8782		5.5836	1.7916	1.7916	4.8675	4.8675
H8	3.5022	2.1243	4.7017	1.0868	3.8782	2.5428	5.5836		4.8675	4.8675	1.7916	1.7916
H9	2.1302	2.8225	1.0919	4.2214	3.1004	2.7605	1.7916	4.8675		1.7427	4.4263	4.7570
H10	2.1302	2.8225	1.0919	4.2214	3.1004	2.7605	1.7916	4.8675	1.7427		4.7570	4.4263
H11	2.8225	2.1302	4.2214	1.0919	2.7605	3.1004	4.8675	1.7916	4.4263	4.7570		1.7427
H12	2.8225	2.1302	4.2214	1.0919	2.7605	3.1004	4.8675	1.7916	4.7570	4.4263	1.7427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.285	C1	C2	O6	119.332
C1	C3	H7	109.761	C1	C3	H9	109.926
C1	C3	H10	109.926	C2	C1	C3	116.285
C2	C1	O5	119.332	C2	C4	H8	109.761
C2	C4	H11	109.926	C2	C4	H12	109.926
C3	C1	O5	124.383	C4	C2	O6	124.383
H7	C3	H9	110.641	H7	C3	H10	110.641
H8	C4	H11	110.641	H8	C4	H12	110.641
H9	C3	H10	105.883	H11	C4	H12	105.883

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.164
2	C	0.164
3	C	-0.275
4	C	-0.275
5	O	-0.239
6	O	-0.239
7	H	0.116
8	H	0.116
9	H	0.117
10	H	0.117
11	H	0.117
12	H	0.117

	x	y	z
x	8.827	0.273	0.000
y	0.273	8.248	0.000
z	0.000	0.000	5.497

<r²>	161.446
(<r²>)^1/2	12.706

All results from a given calculation for C4H6O2 (2,3-Butanedione)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₆O₂ (2,3-Butanedione)