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	hartrees
Energy at 0K	-210.071921
Energy at 298.15K	-210.079483
HF Energy	-210.071921
Nuclear repulsion energy	155.134307

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3226	2936	45.11
2	A'	3193	2906	17.15
3	A'	3177	2891	10.25
4	A'	3156	2872	28.70
5	A'	2586	2353	19.18
6	A'	1628	1482	6.21
7	A'	1611	1466	1.07
8	A'	1598	1454	3.14
9	A'	1544	1405	1.32
10	A'	1519	1383	2.52
11	A'	1421	1293	4.16
12	A'	1204	1096	1.91
13	A'	1107	1007	0.12
14	A'	998	908	3.90
15	A'	938	853	2.64
16	A'	581	528	1.22
17	A'	372	339	0.33
18	A'	182	166	8.04
19	A"	3239	2948	47.57
20	A"	3216	2927	25.94
21	A"	3195	2908	1.85
22	A"	1616	1470	6.90
23	A"	1437	1307	0.05
24	A"	1367	1244	0.03
25	A"	1231	1120	0.02
26	A"	943	859	0.05
27	A"	798	726	2.68
28	A"	431	392	1.44
29	A"	258	235	0.01
30	A"	106	97	5.18

Atom	x (Å)	y (Å)	z (Å)
N1	-2.584	0.378	0.000
C2	-1.463	0.496	0.000
C3	0.000	0.634	0.000
C4	0.714	-0.722	0.000
C5	2.229	-0.562	0.000
H6	0.278	1.212	0.872
H7	0.278	1.212	-0.872
H8	0.399	-1.287	0.869
H9	0.399	-1.287	-0.869
H10	2.716	-1.529	0.000
H11	2.567	-0.021	0.877
H12	2.567	-0.021	-0.877

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1275	2.5965	3.4763	4.9039	3.1059	3.1059	3.5252	3.5252	5.6324	5.2406	5.2406
C2	1.1275		1.4690	2.4939	3.8403	2.0743	2.0743	2.7205	2.7205	4.6433	4.1566	4.1566
C3	2.5965	1.4690		1.5320	2.5296	1.0829	1.0829	2.1456	2.1456	3.4718	2.7909	2.7909
C4	3.4763	2.4939	1.5320		1.5237	2.1659	2.1659	1.0835	1.0835	2.1587	2.1671	2.1671
C5	4.9039	3.8403	2.5296	1.5237		2.7777	2.7777	2.1515	2.1515	1.0827	1.0845	1.0845
H6	3.1059	2.0743	1.0829	2.1659	2.7777		1.7445	2.5018	3.0484	3.7708	2.6004	3.1339
H7	3.1059	2.0743	1.0829	2.1659	2.7777	1.7445		3.0484	2.5018	3.7708	3.1339	2.6004
H8	3.5252	2.7205	2.1456	1.0835	2.1515	2.5018	3.0484		1.7389	2.4861	2.5107	3.0582
H9	3.5252	2.7205	2.1456	1.0835	2.1515	3.0484	2.5018	1.7389		2.4861	3.0582	2.5107
H10	5.6324	4.6433	3.4718	2.1587	1.0827	3.7708	3.7708	2.4861	2.4861		1.7510	1.7510
H11	5.2406	4.1566	2.7909	2.1671	1.0845	2.6004	3.1339	2.5107	3.0582	1.7510		1.7535
H12	5.2406	4.1566	2.7909	2.1671	1.0845	3.1339	2.6004	3.0582	2.5107	1.7510	1.7535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.369	C2	C3	C4	112.393
C2	C3	H6	107.793	C2	C3	H7	107.793
C3	C4	C5	111.751	C3	C4	H8	109.034
C3	C4	H9	109.034	C4	C3	H6	110.673
C4	C3	H7	110.673	C4	C5	H10	110.695
C4	C5	H11	111.263	C4	C5	H12	111.263
C5	C4	H8	110.076	C5	C4	H9	110.076
H6	C3	H7	107.318	H8	C4	H9	106.731
H10	C5	H11	107.791	H10	C5	H12	107.791
H11	C5	H12	107.884

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: HF/cc-pVTZ

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	-0.091
2	C	-0.089
3	C	-0.161
4	C	-0.163
5	C	-0.301
6	H	0.136
7	H	0.136
8	H	0.115
9	H	0.115
10	H	0.115
11	H	0.094
12	H	0.094

	x	y	z	Total
	4.375	0.068	0.000	4.376
CHELPG
AIM
ESP

	x	y	z
x	9.130	-0.274	0.000
y	-0.274	6.246	0.000
z	0.000	0.000	5.846

<r²>	158.327
(<r²>)^1/2	12.583

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: HF/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)