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	hartrees
Energy at 0K	-157.187190
Energy at 298.15K	-157.195040
HF Energy	-157.187190
Nuclear repulsion energy	116.417655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3135	20.02
2	A	3056	3056	7.59
3	A	3037	3037	33.75
4	A	3021	3021	33.80
5	A	3015	3015	35.18
6	A	2973	2973	10.33
7	A	2958	2958	32.74
8	A	2929	2929	25.85
9	A	1647	1647	13.64
10	A	1472	1472	4.82
11	A	1464	1464	5.67
12	A	1448	1448	3.30
13	A	1424	1424	1.28
14	A	1374	1374	1.05
15	A	1309	1309	2.60
16	A	1292	1292	1.42
17	A	1258	1258	0.12
18	A	1169	1169	0.25
19	A	1063	1063	3.55
20	A	1001	1001	11.67
21	A	983	983	2.55
22	A	968	968	1.36
23	A	911	911	41.02
24	A	832	832	2.39
25	A	780	780	3.05
26	A	635	635	10.03
27	A	424	424	0.78
28	A	309	309	0.55
29	A	225	225	0.03
30	A	106	106	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	1.740	-0.246	-0.295
C2	0.541	0.521	0.309
C3	-0.727	-0.296	0.339
C4	-1.870	0.017	-0.280
H5	-0.678	-1.225	0.915
H6	1.546	-0.518	-1.340
H7	2.651	0.363	-0.263
H8	1.938	-1.173	0.260
H9	0.799	0.821	1.337
H10	0.368	1.448	-0.255
H11	-1.970	0.930	-0.869
H12	-2.748	-0.623	-0.221

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5461	2.5474	3.6196	2.8747	1.0971	1.0974	1.0981	2.1653	2.1807	3.9335	4.5044
C2	1.5461		1.5085	2.5324	2.2134	2.1929	2.1927	2.1964	1.1021	1.0990	2.8029	3.5222
C3	2.5474	1.5085		1.3373	1.0943	2.8350	3.4947	2.8067	2.1386	2.1432	2.1225	2.1225
C4	3.6196	2.5324	1.3373		2.0965	3.6170	4.5351	4.0262	3.2228	2.6563	1.0904	1.0884
H5	2.8747	2.2134	1.0943	2.0965		3.2452	3.8721	2.6965	2.5581	3.0995	3.0815	2.4374
H6	1.0971	2.1929	2.8350	3.6170	3.2452		1.7769	1.7727	3.0855	2.5360	3.8314	4.4393
H7	1.0974	2.1927	3.4947	4.5351	3.8721	1.7769		1.7733	2.4909	2.5285	4.6950	5.4893
H8	1.0981	2.1964	2.8067	4.0262	2.6965	1.7727	1.7733		2.5370	3.0987	4.5787	4.7426
H9	2.1653	1.1021	2.1386	3.2228	2.5581	3.0855	2.4909	2.5370		1.7648	3.5417	4.1346
H10	2.1807	1.0990	2.1432	2.6563	3.0995	2.5360	2.5285	3.0987	1.7648		2.4715	3.7416
H11	3.9335	2.8029	2.1225	1.0904	3.0815	3.8314	4.6950	4.5787	3.5417	2.4715		1.8541
H12	4.5044	3.5222	2.1225	1.0884	2.4374	4.4393	5.4893	4.7426	4.1346	3.7416	1.8541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.010	C1	C2	H9	108.539
C1	C2	H10	109.910	C2	C1	H6	110.977
C2	C1	H7	110.947	C2	C1	H8	111.195
C2	C3	C4	125.614	C2	C3	H5	115.591
C3	C2	H9	109.013	C3	C2	H10	109.559
C3	C4	H11	121.600	C3	C4	H12	121.760
C4	C3	H5	118.792	H6	C1	H7	108.128
H6	C1	H8	107.708	H7	C1	H8	107.740
H9	C2	H10	106.598	H11	C4	H12	116.640

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)

using model chemistry: BLYP/Def2TZVPP

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	C	-0.239
2	C	-0.034
3	C	-0.106
4	C	-0.227
5	H	0.086
6	H	0.083
7	H	0.077
8	H	0.074
9	H	0.061
10	H	0.046
11	H	0.084
12	H	0.099

	x	y	z	Total
	0.400	0.059	0.108	0.419
CHELPG
AIM
ESP

	x	y	z
x	9.962	-0.116	0.747
y	-0.116	6.870	-0.368
z	0.747	-0.368	6.628

<r²>	104.531
(<r²>)^1/2	10.224

All results from a given calculation for CH2CHCH2CH3 (1-Butene)

using model chemistry: BLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₂CHCH₂CH₃ (1-Butene)