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	hartrees
Energy at 0K	-210.122140
Energy at 298.15K	-210.129675
HF Energy	-210.122140
Nuclear repulsion energy	153.727251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3002	21.40
2	A'	3117	2988	3.29
3	A'	3107	2979	0.10
4	A'	3063	2936	12.44
5	A'	2397	2298	3.38
6	A'	1575	1510	10.88
7	A'	1564	1499	3.56
8	A'	1542	1478	6.53
9	A'	1473	1412	7.80
10	A'	1410	1352	3.05
11	A'	1358	1302	1.72
12	A'	1145	1097	7.83
13	A'	1054	1010	0.04
14	A'	974	933	2.73
15	A'	904	866	3.38
16	A'	585	560	2.02
17	A'	371	356	0.12
18	A'	190	182	4.38
19	A"	3173	3042	18.30
20	A"	3150	3020	4.23
21	A"	3136	3007	2.48
22	A"	1564	1499	12.34
23	A"	1370	1314	0.00
24	A"	1318	1264	0.01
25	A"	1186	1137	0.60
26	A"	925	887	0.50
27	A"	788	755	6.39
28	A"	465	446	0.02
29	A"	249	238	0.05
30	A"	118	113	3.55

Atom	x (Å)	y (Å)	z (Å)
N1	-2.611	0.382	0.000
C2	-1.456	0.496	0.000
C3	0.000	0.631	0.000
C4	0.714	-0.743	0.000
C5	2.241	-0.546	0.000
H6	0.302	1.204	0.885
H7	0.302	1.204	-0.885
H8	0.404	-1.310	0.884
H9	0.404	-1.310	-0.884
H10	2.758	-1.510	0.000
H11	2.555	0.013	0.888
H12	2.555	0.013	-0.888

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1607	2.6226	3.5102	4.9395	3.1529	3.1529	3.5684	3.5684	5.6922	5.2549	5.2549
C2	1.1607		1.4619	2.4988	3.8405	2.0910	2.0910	2.7387	2.7387	4.6666	4.1364	4.1364
C3	2.6226	1.4619		1.5486	2.5311	1.0966	1.0966	2.1702	2.1702	3.4911	2.7749	2.7749
C4	3.5102	2.4988	1.5486		1.5393	2.1781	2.1781	1.0947	1.0947	2.1827	2.1796	2.1796
C5	4.9395	3.8405	2.5311	1.5393		2.7578	2.7578	2.1765	2.1765	1.0936	1.0954	1.0954
H6	3.1529	2.0910	1.0966	2.1781	2.7578		1.7702	2.5152	3.0752	3.7655	2.5489	3.1048
H7	3.1529	2.0910	1.0966	2.1781	2.7578	1.7702		3.0752	2.5152	3.7655	3.1048	2.5489
H8	3.5684	2.7387	2.1702	1.0947	2.1765	2.5152	3.0752		1.7684	2.5222	2.5253	3.0849
H9	3.5684	2.7387	2.1702	1.0947	2.1765	3.0752	2.5152	1.7684		2.5222	3.0849	2.5253
H10	5.6922	4.6666	3.4911	2.1827	1.0936	3.7655	3.7655	2.5222	2.5222		1.7743	1.7743
H11	5.2549	4.1364	2.7749	2.1796	1.0954	2.5489	3.1048	2.5253	3.0849	1.7743		1.7755
H12	5.2549	4.1364	2.7749	2.1796	1.0954	3.1048	2.5489	3.0849	2.5253	1.7743	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.664	C2	C3	C4	112.169
C2	C3	H6	108.790	C2	C3	H7	108.790
C3	C4	C5	110.105	C3	C4	H8	109.167
C3	C4	H9	109.167	C4	C3	H6	109.674
C4	C3	H7	109.674	C4	C5	H10	110.863
C4	C5	H11	110.503	C4	C5	H12	110.503
C5	C4	H8	110.306	C5	C4	H9	110.306
H6	C3	H7	107.631	H8	C4	H9	107.742
H10	C5	H11	108.305	H10	C5	H12	108.305
H11	C5	H12	108.275

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: M06-2X/3-21G

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	-0.458
2	C	0.305
3	C	-0.452
4	C	-0.398
5	C	-0.573
6	H	0.258
7	H	0.258
8	H	0.224
9	H	0.224
10	H	0.211
11	H	0.200
12	H	0.200

	x	y	z	Total
	3.905	0.053	0.000	3.905
CHELPG
AIM
ESP

	x	y	z
x	8.120	-0.221	0.000
y	-0.221	5.131	0.000
z	0.000	0.000	4.875

<r²>	159.479
(<r²>)^1/2	12.629

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)