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	hartrees
Energy at 0K	-306.357363
Energy at 298.15K	-306.363375
Nuclear repulsion energy	225.869341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3192	3054	0.00
2	A_g	3074	2941	0.00
3	A_g	1828	1749	0.00
4	A_g	1479	1415	0.00
5	A_g	1416	1355	0.00
6	A_g	1301	1245	0.00
7	A_g	1021	977	0.00
8	A_g	696	666	0.00
9	A_g	526	503	0.00
10	A_g	362	346	0.00
11	A_u	3142	3006	3.93
12	A_u	1482	1417	22.39
13	A_u	965	923	7.63
14	A_u	348	333	4.42
15	A_u	114	109	0.02
16	A_u	55	53	10.56
17	B_g	3142	3006	0.00
18	B_g	1487	1422	0.00
19	B_g	1074	1028	0.00
20	B_g	625	598	0.00
21	B_g	110	105	0.00
22	B_u	3193	3054	12.45
23	B_u	3074	2941	0.22
24	B_u	1827	1748	217.09
25	B_u	1480	1415	28.85
26	B_u	1407	1346	76.97
27	B_u	1145	1096	90.53
28	B_u	925	885	17.99
29	B_u	541	518	39.12
30	B_u	237	227	16.62

Atom	x (Å)	y (Å)	z (Å)
C1	-0.079	0.769	0.000
C2	0.079	-0.769	0.000
C3	1.193	1.570	0.000
C4	-1.193	-1.570	0.000
O5	-1.193	1.253	0.000
O6	1.193	-1.253	0.000
H7	0.959	2.636	0.000
H8	-0.959	-2.636	0.000
H9	1.800	1.315	0.876
H10	1.800	1.315	-0.876
H11	-1.800	-1.315	0.876
H12	-1.800	-1.315	-0.876

	C1	C2	C3	C4	O5	O6	H7	H8	H9	H10	H11	H12
C1		1.5468	1.5035	2.5910	1.2142	2.3893	2.1357	3.5169	2.1439	2.1439	2.8408	2.8408
C2	1.5468		2.5910	1.5035	2.3893	1.2142	3.5169	2.1357	2.8408	2.8408	2.1439	2.1439
C3	1.5035	2.5910		3.9440	2.4072	2.8230	1.0913	4.7244	1.0958	1.0958	4.2482	4.2482
C4	2.5910	1.5035	3.9440		2.8230	2.4072	4.7244	1.0913	4.2482	4.2482	1.0958	1.0958
O5	1.2142	2.3893	2.4072	2.8230		3.4603	2.5577	3.8959	3.1192	3.1192	2.7798	2.7798
O6	2.3893	1.2142	2.8230	2.4072	3.4603		3.8959	2.5577	2.7798	2.7798	3.1192	3.1192
H7	2.1357	3.5169	1.0913	4.7244	2.5577	3.8959		5.6095	1.7947	1.7947	4.8972	4.8972
H8	3.5169	2.1357	4.7244	1.0913	3.8959	2.5577	5.6095		4.8972	4.8972	1.7947	1.7947
H9	2.1439	2.8408	1.0958	4.2482	3.1192	2.7798	1.7947	4.8972		1.7517	4.4578	4.7896
H10	2.1439	2.8408	1.0958	4.2482	3.1192	2.7798	1.7947	4.8972	1.7517		4.7896	4.4578
H11	2.8408	2.1439	4.2482	1.0958	2.7798	3.1192	4.8972	1.7947	4.4578	4.7896		1.7517
H12	2.8408	2.1439	4.2482	1.0958	2.7798	3.1192	4.8972	1.7947	4.7896	4.4578	1.7517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	116.294	C1	C2	O6	119.360
C1	C3	H7	109.771	C1	C3	H9	110.152
C1	C3	H10	110.152	C2	C1	C3	116.294
C2	C1	O5	119.360	C2	C4	H8	109.771
C2	C4	H11	110.152	C2	C4	H12	110.152
C3	C1	O5	124.346	C4	C2	O6	124.346
H7	C3	H9	110.292	H7	C3	H10	110.292
H8	C4	H11	110.292	H8	C4	H12	110.292
H9	C3	H10	106.127	H11	C4	H12	106.127

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

using model chemistry: B3PW91/6-31G*

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	0.385
2	C	0.385
3	C	-0.596
4	C	-0.596
5	O	-0.417
6	O	-0.417
7	H	0.204
8	H	0.204
9	H	0.212
10	H	0.212
11	H	0.212
12	H	0.212

	x	y	z
x	7.979	0.028	0.000
y	0.028	7.238	0.000
z	0.000	0.000	4.673

<r²>	162.637
(<r²>)^1/2	12.753

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

using model chemistry: B3PW91/6-31G*

States and conformations

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