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	hartrees
Energy at 0K	-210.797839
Energy at 298.15K	-210.805093
HF Energy	-210.019203
Nuclear repulsion energy	152.898021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3021	27.61
2	A'	3068	2959	23.76
3	A'	3061	2952	0.80
4	A'	3042	2934	21.14
5	A'	2336	2253	2.20
6	A'	1503	1449	5.69
7	A'	1488	1435	0.88
8	A'	1471	1419	2.54
9	A'	1417	1367	1.40
10	A'	1394	1345	1.64
11	A'	1301	1255	3.67
12	A'	1124	1084	1.22
13	A'	1074	1036	0.08
14	A'	969	934	2.24
15	A'	884	852	1.64
16	A'	524	505	0.55
17	A'	345	332	0.09
18	A'	163	157	6.61
19	A"	3128	3017	47.24
20	A"	3113	3003	2.96
21	A"	3098	2988	0.07
22	A"	1494	1441	6.34
23	A"	1326	1279	0.05
24	A"	1260	1215	0.01
25	A"	1131	1091	0.00
26	A"	872	841	0.13
27	A"	741	715	1.97
28	A"	374	360	0.70
29	A"	241	233	0.01
30	A"	98	94	4.39

Atom	x (Å)	y (Å)	z (Å)
N1	-2.633	0.336	0.000
C2	-1.473	0.483	0.000
C3	0.000	0.640	0.000
C4	0.732	-0.719	0.000
C5	2.256	-0.531	0.000
H6	0.283	1.230	0.889
H7	0.283	1.230	-0.889
H8	0.418	-1.296	0.887
H9	0.418	-1.296	-0.887
H10	2.771	-1.506	0.000
H11	2.587	0.027	0.893
H12	2.587	0.027	-0.893

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1690	2.6504	3.5259	4.9649	3.1766	3.1766	3.5717	3.5717	5.7093	5.3045	5.3045
C2	1.1690		1.4816	2.5114	3.8646	2.1049	2.1049	2.7441	2.7441	4.6875	4.1820	4.1820
C3	2.6504	1.4816		1.5434	2.5417	1.1036	1.1036	2.1702	2.1702	3.5048	2.8043	2.8043
C4	3.5259	2.5114	1.5434		1.5357	2.1883	2.1883	1.1035	1.1035	2.1862	2.1901	2.1901
C5	4.9649	3.8646	2.5417	1.5357		2.7900	2.7900	2.1792	2.1792	1.1023	1.1042	1.1042
H6	3.1766	2.1049	1.1036	2.1883	2.7900		1.7779	2.5296	3.0905	3.8033	2.5989	3.1512
H7	3.1766	2.1049	1.1036	2.1883	2.7900	1.7779		3.0905	2.5296	3.8033	3.1512	2.5989
H8	3.5717	2.7441	2.1702	1.1035	2.1792	2.5296	3.0905		1.7732	2.5236	2.5408	3.1021
H9	3.5717	2.7441	2.1702	1.1035	2.1792	3.0905	2.5296	1.7732		2.5236	3.1021	2.5408
H10	5.7093	4.6875	3.5048	2.1862	1.1023	3.8033	3.8033	2.5236	2.5236		1.7837	1.7837
H11	5.3045	4.1820	2.8043	2.1901	1.1042	2.5989	3.1512	2.5408	3.1021	1.7837		1.7863
H12	5.3045	4.1820	2.8043	2.1901	1.1042	3.1512	2.5989	3.1021	2.5408	1.7837	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	178.808	C2	C3	C4	112.226
C2	C3	H6	108.134	C2	C3	H7	108.134
C3	C4	C5	111.276	C3	C4	H8	109.023
C3	C4	H9	109.023	C4	C3	H6	110.428
C4	C3	H7	110.428	C4	C5	H10	110.871
C4	C5	H11	111.059	C4	C5	H12	111.059
C5	C4	H8	110.244	C5	C4	H9	110.244
H6	C3	H7	107.322	H8	C4	H9	106.920
H10	C5	H11	107.874	H10	C5	H12	107.874
H11	C5	H12	107.964

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: CCD/aug-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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All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: CCD/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)