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	hartrees
Energy at 0K	-209.969924
Energy at 298.15K	-209.977420
HF Energy	-209.969924
Nuclear repulsion energy	153.899702

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3026	18.91
2	A'	3092	2969	14.19
3	A'	3072	2950	1.09
4	A'	3066	2945	14.96
5	A'	2372	2278	5.49
6	A'	1564	1502	10.12
7	A'	1548	1487	5.22
8	A'	1523	1463	7.56
9	A'	1465	1407	9.19
10	A'	1399	1344	3.14
11	A'	1348	1294	2.34
12	A'	1141	1096	9.32
13	A'	1057	1015	0.12
14	A'	980	942	1.93
15	A'	903	867	3.99
16	A'	584	560	1.88
17	A'	368	354	0.08
18	A'	186	179	4.12
19	A"	3154	3029	29.95
20	A"	3128	3004	1.45
21	A"	3110	2986	0.36
22	A"	1564	1502	13.13
23	A"	1370	1316	0.00
24	A"	1312	1260	0.00
25	A"	1173	1127	0.72
26	A"	913	877	0.53
27	A"	768	737	7.71
28	A"	467	448	0.08
29	A"	251	241	0.02
30	A"	105	101	3.47

Atom	x (Å)	y (Å)	z (Å)
N1	-2.606	0.386	0.000
C2	-1.448	0.503	0.000
C3	0.000	0.632	0.000
C4	0.711	-0.741	0.000
C5	2.233	-0.556	0.000
H6	0.308	1.205	0.886
H7	0.308	1.205	-0.886
H8	0.396	-1.306	0.885
H9	0.396	-1.306	-0.885
H10	2.741	-1.527	0.000
H11	2.557	-0.001	0.889
H12	2.557	-0.001	-0.889

	N1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12
N1		1.1637	2.6174	3.5026	4.9302	3.1535	3.1535	3.5574	3.5574	5.6785	5.2530	5.2530
C2	1.1637		1.4537	2.4910	3.8306	2.0882	2.0882	2.7300	2.7300	4.6545	4.1331	4.1331
C3	2.6174	1.4537		1.5461	2.5302	1.0987	1.0987	2.1671	2.1671	3.4893	2.7802	2.7802
C4	3.5026	2.4910	1.5461		1.5339	2.1753	2.1753	1.0963	1.0963	2.1771	2.1785	2.1785
C5	4.9302	3.8306	2.5302	1.5339		2.7558	2.7558	2.1729	2.1729	1.0952	1.0969	1.0969
H6	3.1535	2.0882	1.0987	2.1753	2.7558		1.7716	2.5121	3.0736	3.7639	2.5521	3.1085
H7	3.1535	2.0882	1.0987	2.1753	2.7558	1.7716		3.0736	2.5121	3.7639	3.1085	2.5521
H8	3.5574	2.7300	2.1671	1.0963	2.1729	2.5121	3.0736		1.7704	2.5162	2.5242	3.0853
H9	3.5574	2.7300	2.1671	1.0963	2.1729	3.0736	2.5121	1.7704		2.5162	3.0853	2.5242
H10	5.6785	4.6545	3.4893	2.1771	1.0952	3.7639	3.7639	2.5162	2.5162		1.7754	1.7754
H11	5.2530	4.1331	2.7802	2.1785	1.0969	2.5521	3.1085	2.5242	3.0853	1.7754		1.7779
H12	5.2530	4.1331	2.7802	2.1785	1.0969	3.1085	2.5521	3.0853	2.5242	1.7754	1.7779

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	179.378	C2	C3	C4	112.241
C2	C3	H6	109.005	C2	C3	H7	109.005
C3	C4	C5	110.467	C3	C4	H8	109.009
C3	C4	H9	109.009	C4	C3	H6	109.506
C4	C3	H7	109.506	C4	C5	H10	110.697
C4	C5	H11	110.706	C4	C5	H12	110.706
C5	C4	H8	110.301	C5	C4	H9	110.301
H6	C3	H7	107.457	H8	C4	H9	107.690
H10	C5	H11	108.178	H10	C5	H12	108.178
H11	C5	H12	108.281

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)

using model chemistry: PBE1PBE/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	-0.503
2	C	0.367
3	C	-0.503
4	C	-0.435
5	C	-0.632
6	H	0.277
7	H	0.277
8	H	0.243
9	H	0.243
10	H	0.229
11	H	0.219
12	H	0.219

	x	y	z	Total
	3.902	0.047	0.000	3.902
CHELPG
AIM
ESP

	x	y	z
x	8.230	-0.232	0.000
y	-0.232	5.201	0.000
z	0.000	0.000	4.934

<r²>	158.849
(<r²>)^1/2	12.604

All results from a given calculation for CH3CH2CH2CN (Butanenitrile)

using model chemistry: PBE1PBE/3-21G

States and conformations

All results from a given calculation for CH₃CH₂CH₂CN (Butanenitrile)