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	hartrees
Energy at 0K	-211.390733
Energy at 298.15K	-211.398018
HF Energy	-211.390733
Nuclear repulsion energy	153.383185

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3017	25.46
2	A'	3046	2955	24.63
3	A'	3035	2944	2.41
4	A'	3028	2937	20.73
5	A'	2361	2290	9.88
6	A'	1482	1438	5.12
7	A'	1467	1423	0.91
8	A'	1443	1400	3.03
9	A'	1404	1361	1.02
10	A'	1377	1335	3.16
11	A'	1292	1253	4.27
12	A'	1109	1076	1.93
13	A'	1053	1021	0.26
14	A'	963	934	1.59
15	A'	881	855	1.82
16	A'	531	515	0.95
17	A'	349	338	0.04
18	A'	166	161	5.22
19	A"	3104	3011	49.92
20	A"	3084	2992	0.17
21	A"	3067	2975	0.11
22	A"	1472	1427	7.01
23	A"	1316	1276	0.02
24	A"	1247	1210	0.00
25	A"	1117	1084	0.13
26	A"	870	844	0.22
27	A"	750	727	3.66
28	A"	390	378	0.19
29	A"	255	247	0.02
30	A"	102	99	3.78

Atom	x (Å)	y (Å)	z (Å)
N1	-2.617	0.389	0.000
C2	-1.462	0.505	0.000
C3	0.000	0.632	0.000
C4	0.722	-0.730	0.000
C5	2.243	-0.569	0.000
H6	0.293	1.222	0.885
H7	0.293	1.222	-0.885
H8	0.399	-1.306	0.884
H9	0.399	-1.306	-0.884
H10	2.742	-1.550	0.000
H11	2.589	-0.017	0.890
H12	2.589	-0.017	-0.890

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1617	2.6286	3.5220	4.9538	3.1540	3.1540	3.5716	3.5716	5.6997	5.2972	5.2972
C2	1.1617		1.4670	2.5087	3.8569	2.0919	2.0919	2.7431	2.7431	4.6793	4.1796	4.1796
C3	2.6286	1.4670		1.5413	2.5439	1.1037	1.1037	2.1666	2.1666	3.5042	2.8132	2.8132
C4	3.5220	2.5087	1.5413		1.5295	2.1860	2.1860	1.1028	1.1028	2.1803	2.1877	2.1877
C5	4.9538	3.8569	2.5439	1.5295		2.7914	2.7914	2.1730	2.1730	1.1012	1.1031	1.1031
H6	3.1540	2.0919	1.1037	2.1860	2.7914		1.7707	2.5300	3.0871	3.8035	2.6085	3.1556
H7	3.1540	2.0919	1.1037	2.1860	2.7914	1.7707		3.0871	2.5300	3.8035	3.1556	2.6085
H8	3.5716	2.7431	2.1666	1.1028	2.1730	2.5300	3.0871		1.7672	2.5156	2.5403	3.0985
H9	3.5716	2.7431	2.1666	1.1028	2.1730	3.0871	2.5300	1.7672		2.5156	3.0985	2.5403
H10	5.6997	4.6793	3.5042	2.1803	1.1012	3.8035	3.8035	2.5156	2.5156		1.7797	1.7797
H11	5.2972	4.1796	2.8132	2.1877	1.1031	2.6085	3.1556	2.5403	3.0985	1.7797		1.7810
H12	5.2972	4.1796	2.8132	2.1877	1.1031	3.1556	2.6085	3.0985	2.5403	1.7797	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.214	C2	C3	C4	112.987
C2	C3	H6	108.093	C2	C3	H7	108.093
C3	C4	C5	111.869	C3	C4	H8	108.923
C3	C4	H9	108.923	C4	C3	H6	110.377
C4	C3	H7	110.377	C4	C5	H10	110.902
C4	C5	H11	111.373	C4	C5	H12	111.373
C5	C4	H8	110.233	C5	C4	H9	110.233
H6	C3	H7	106.676	H8	C4	H9	106.500
H10	C5	H11	107.679	H10	C5	H12	107.679
H11	C5	H12	107.656

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: B3LYP/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	N	-0.103
2	C	-0.123
3	C	0.030
4	C	-0.048
5	C	-0.013
6	H	0.060
7	H	0.060
8	H	0.031
9	H	0.031
10	H	0.026
11	H	0.024
12	H	0.024

	x	y	z	Total
	3.941	0.033	0.000	3.941
CHELPG
AIM
ESP

	x	y	z
x	9.219	-0.305	0.000
y	-0.305	6.035	0.000
z	0.000	0.000	5.621

<r²>	160.456
(<r²>)^1/2	12.667

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)