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	hartrees
Energy at 0K	-157.018311
Energy at 298.15K	-157.026153
HF Energy	-157.018311
Nuclear repulsion energy	116.550570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3109	25.66
2	A	3058	3027	6.56
3	A	3045	3013	58.99
4	A	3043	3011	34.98
5	A	3035	3004	23.84
6	A	2989	2958	10.32
7	A	2967	2936	35.84
8	A	2943	2912	30.31
9	A	1668	1651	11.75
10	A	1476	1461	7.22
11	A	1467	1452	9.00
12	A	1447	1432	4.93
13	A	1413	1399	2.12
14	A	1371	1356	3.42
15	A	1305	1292	1.22
16	A	1284	1270	1.40
17	A	1260	1247	0.04
18	A	1169	1157	0.27
19	A	1063	1052	3.19
20	A	1014	1003	2.13
21	A	991	981	15.47
22	A	963	953	3.48
23	A	884	875	44.70
24	A	844	836	2.39
25	A	775	767	3.71
26	A	634	627	11.73
27	A	423	418	0.73
28	A	308	305	0.64
29	A	228	226	0.04
30	A	107	106	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.728	-0.246	-0.296
C2	0.541	0.520	0.309
C3	-0.721	-0.295	0.341
C4	-1.864	0.017	-0.280
H5	-0.670	-1.229	0.919
H6	1.526	-0.527	-1.341
H7	2.647	0.361	-0.278
H8	1.933	-1.174	0.262
H9	0.803	0.825	1.340
H10	0.366	1.453	-0.255
H11	-1.964	0.935	-0.870
H12	-2.747	-0.626	-0.223

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5375	2.5314	3.6023	2.8621	1.1009	1.1012	1.1021	2.1638	2.1781	3.9187	4.4916
C2	1.5375		1.5028	2.5269	2.2131	2.1886	2.1919	2.1934	1.1066	1.1036	2.7992	3.5220
C3	2.5314	1.5028		1.3381	1.0994	2.8166	3.4865	2.7969	2.1386	2.1429	2.1269	2.1285
C4	3.6023	2.5269	1.3381		2.1018	3.5938	4.5241	4.0165	3.2233	2.6527	1.0955	1.0933
H5	2.8621	2.2131	1.0994	2.1018		3.2281	3.8677	2.6845	2.5621	3.1053	3.0915	2.4456
H6	1.1009	2.1886	2.8166	3.5938	3.2281		1.7818	1.7766	3.0887	2.5385	3.8126	4.4175
H7	1.1012	2.1919	3.4865	4.5241	3.8677	1.7818		1.7773	2.4970	2.5284	4.6835	5.4831
H8	1.1021	2.1934	2.7969	4.0165	2.6845	1.7766	1.7773		2.5370	3.1021	4.5732	4.7364
H9	2.1638	1.1066	2.1386	3.2233	2.5621	3.0887	2.4970	2.5370		1.7687	3.5425	4.1406
H10	2.1781	1.1036	2.1429	2.6527	3.1053	2.5385	2.5284	3.1021	1.7687		2.4649	3.7433
H11	3.9187	2.7992	2.1269	1.0955	3.0915	3.8126	4.6835	4.5732	3.5425	2.4649		1.8622
H12	4.4916	3.5220	2.1285	1.0933	2.4456	4.4175	5.4831	4.7364	4.1406	3.7433	1.8622

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.733	C1	C2	H9	108.750
C1	C2	H10	110.032	C2	C1	H6	111.016
C2	C1	H7	111.259	C2	C1	H8	111.332
C2	C3	C4	125.519	C2	C3	H5	115.650
C3	C2	H9	109.146	C3	C2	H10	109.658
C3	C4	H11	121.538	C3	C4	H12	121.866
C4	C3	H5	118.825	H6	C1	H7	108.017
H6	C1	H8	107.499	H7	C1	H8	107.542
H9	C2	H10	106.309	H11	C4	H12	116.596

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

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.637
2	C	-0.465
3	C	-0.137
4	C	-0.426
5	H	0.182
6	H	0.222
7	H	0.216
8	H	0.212
9	H	0.221
10	H	0.213
11	H	0.196
12	H	0.203

	x	y	z	Total
	0.337	0.038	0.106	0.356
CHELPG
AIM
ESP

	x	y	z
x	9.143	-0.033	0.886
y	-0.033	6.187	-0.561
z	0.886	-0.561	5.775

<r²>	103.777
(<r²>)^1/2	10.187

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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