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	hartrees
Energy at 0K	-232.353078
Energy at 298.15K	-232.361728
Nuclear repulsion energy	172.352139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3138	3016	28.37
2	A'	3073	2954	15.85
3	A'	3048	2929	28.03
4	A'	3028	2911	22.08
5	A'	2881	2770	156.55
6	A'	1850	1778	158.18
7	A'	1477	1420	5.68
8	A'	1460	1403	1.93
9	A'	1428	1372	3.72
10	A'	1406	1351	19.29
11	A'	1395	1340	8.32
12	A'	1386	1332	14.88
13	A'	1303	1252	4.20
14	A'	1139	1095	8.80
15	A'	1079	1037	0.22
16	A'	968	930	7.57
17	A'	871	838	8.04
18	A'	700	672	14.82
19	A'	343	329	1.02
20	A'	200	193	7.86
21	A"	3132	3010	48.52
22	A"	3107	2987	0.63
23	A"	3059	2940	7.94
24	A"	1468	1411	6.88
25	A"	1320	1268	0.18
26	A"	1237	1189	0.11
27	A"	1140	1096	0.07
28	A"	945	908	0.00
29	A"	785	755	2.07
30	A"	665	639	3.76
31	A"	257	247	0.02
32	A"	192	185	1.22
33	A"	93	89	1.46

Atom	x (Å)	y (Å)	z (Å)
C1	2.267	-0.373	0.000
H2	2.786	-1.341	0.000
H3	2.605	0.184	0.887
H4	2.605	0.184	-0.887
C5	0.759	-0.556	0.000
H6	0.443	-1.145	-0.874
H7	0.443	-1.145	0.874
C8	0.000	0.758	0.000
H9	0.263	1.384	0.873
H10	0.263	1.384	-0.873
C11	-1.493	0.603	0.000
H12	-2.069	1.564	0.000
O13	-2.067	-0.458	0.000

	C1	H2	H3	H4	C5	H6	H7	C8	H9	H10	C11	H12	O13
C1		1.0985	1.1006	1.1006	1.5191	2.1648	2.1648	2.5331	2.8039	2.8039	3.8844	4.7487	4.3345
H2	1.0985		1.7735	1.7735	2.1739	2.5082	2.5082	3.4881	3.8145	3.8145	4.7000	5.6578	4.9325
H3	1.1006	1.7735		1.7734	2.1782	3.0893	2.5383	2.8112	2.6316	3.1655	4.2141	4.9537	4.7987
H4	1.1006	1.7735	1.7734		2.1782	2.5383	3.0893	2.8112	3.1655	2.6316	4.2141	4.9537	4.7987
C5	1.5191	2.1739	2.1782	2.1782		1.1005	1.1005	1.5173	2.1841	2.1841	2.5327	3.5344	2.8273
H6	2.1648	2.5082	3.0893	2.5383	1.1005		1.7486	2.1408	3.0790	2.5354	2.7515	3.7970	2.7455
H7	2.1648	2.5082	2.5383	3.0893	1.1005	1.7486		2.1408	2.5354	3.0790	2.7515	3.7970	2.7455
C8	2.5331	3.4881	2.8112	2.8112	1.5173	2.1408	2.1408		1.1057	1.1057	1.5011	2.2205	2.3979
H9	2.8039	3.8145	2.6316	3.1655	2.1841	3.0790	2.5354	1.1057		1.7455	2.1106	2.4964	3.0953
H10	2.8039	3.8145	3.1655	2.6316	2.1841	2.5354	3.0790	1.1057	1.7455		2.1106	2.4964	3.0953
C11	3.8844	4.7000	4.2141	4.2141	2.5327	2.7515	2.7515	1.5011	2.1106	2.1106		1.1205	1.2062
H12	4.7487	5.6578	4.9537	4.9537	3.5344	3.7970	3.7970	2.2205	2.4964	2.4964	1.1205		2.0221
O13	4.3345	4.9325	4.7987	4.7987	2.8273	2.7455	2.7455	2.3979	3.0953	3.0953	1.2062	2.0221

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.437	C1	C5	H7	110.437
C1	C5	C8	113.075	H2	C1	H3	107.503
H2	C1	H4	107.503	H2	C1	C5	111.277
H3	C1	H4	107.344	H3	C1	C5	111.497
H4	C1	C5	111.497	C5	C8	H9	111.790
C5	C8	H10	111.790	C5	C8	C11	114.088
H6	C5	H7	105.207	H6	C5	C8	108.681
H7	C5	C8	108.681	C8	C11	H12	115.009
C8	C11	O13	124.323	H9	C8	H10	104.249
H9	C8	C11	107.154	H10	C8	C11	107.154
H12	C11	O13	120.669

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)

using model chemistry: B1B95/cc-pVDZ

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	-0.038
2	H	0.032
3	H	0.029
4	H	0.029
5	C	-0.078
6	H	0.037
7	H	0.037
8	C	-0.096
9	H	0.049
10	H	0.049
11	C	0.156
12	H	-0.007
13	O	-0.198

	x	y	z	Total
	1.652	1.741	0.000	2.400
CHELPG
AIM
ESP

	x	y	z
x	8.013	-0.175	0.000
y	-0.175	7.286	0.000
z	0.000	0.000	5.580

<r²>	153.636
(<r²>)^1/2	12.395

All results from a given calculation for CHOCH2CH2CH3 (Butanal)

using model chemistry: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for CHOCH₂CH₂CH₃ (Butanal)