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	hartrees
Energy at 0K	-157.115387
Energy at 298.15K	-157.123241
HF Energy	-157.115387
Nuclear repulsion energy	116.531122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3114	29.44
2	A	3096	3036	8.93
3	A	3075	3014	58.75
4	A	3071	3010	36.32
5	A	3061	3001	34.01
6	A	3016	2957	12.65
7	A	2989	2930	38.59
8	A	2962	2904	37.18
9	A	1691	1658	8.49
10	A	1509	1480	3.46
11	A	1499	1470	5.05
12	A	1482	1453	2.53
13	A	1446	1418	0.77
14	A	1404	1376	0.61
15	A	1333	1307	3.97
16	A	1304	1279	2.30
17	A	1280	1255	0.04
18	A	1188	1164	0.20
19	A	1080	1059	2.72
20	A	1015	995	5.92
21	A	1004	984	7.23
22	A	976	957	2.55
23	A	894	877	36.94
24	A	850	833	1.95
25	A	789	773	2.98
26	A	639	626	8.09
27	A	428	419	0.78
28	A	312	306	0.49
29	A	231	226	0.02
30	A	101	99	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.723	-0.257	-0.298
C2	0.543	0.531	0.305
C3	-0.722	-0.284	0.358
C4	-1.859	0.010	-0.287
H5	-0.673	-1.197	0.963
H6	1.504	-0.553	-1.334
H7	2.643	0.346	-0.297
H8	1.921	-1.175	0.277
H9	0.816	0.852	1.326
H10	0.368	1.448	-0.279
H11	-1.948	0.907	-0.905
H12	-2.743	-0.627	-0.221

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5415	2.5322	3.5928	2.8668	1.0996	1.1000	1.1008	2.1657	2.1782	3.8997	4.4821
C2	1.5415		1.5061	2.5287	2.2135	2.1870	2.1923	2.1924	1.1047	1.1015	2.7956	3.5235
C3	2.5322	1.5061		1.3401	1.0965	2.8094	3.4862	2.7904	2.1433	2.1439	2.1258	2.1295
C4	3.5928	2.5287	1.3401		2.1042	3.5677	4.5152	4.0018	3.2354	2.6516	1.0930	1.0913
H5	2.8668	2.2135	1.0965	2.1042		3.2303	3.8692	2.6835	2.5592	3.1027	3.0896	2.4513
H6	1.0996	2.1870	2.8094	3.5677	3.2303		1.7832	1.7767	3.0859	2.5313	3.7733	4.3912
H7	1.1000	2.1923	3.4862	4.5152	3.8692	1.7832		1.7790	2.4960	2.5278	4.6657	5.4737
H8	1.1008	2.1924	2.7904	4.0018	2.6835	1.7767	1.7790		2.5354	3.0983	4.5504	4.7221
H9	2.1657	1.1047	2.1433	3.2354	2.5592	3.0859	2.4960	2.5354		1.7695	3.5529	4.1526
H10	2.1782	1.1015	2.1439	2.6516	3.1027	2.5313	2.5278	3.0983	1.7695		2.4602	3.7403
H11	3.8997	2.7956	2.1258	1.0930	3.0896	3.7733	4.6657	4.5504	3.5529	2.4602		1.8584
H12	4.4821	3.5235	2.1295	1.0913	2.4513	4.3912	5.4737	4.7221	4.1526	3.7403	1.8584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.374	C1	C2	H9	108.733
C1	C2	H10	109.884	C2	C1	H6	110.690
C2	C1	H7	111.085	C2	C1	H8	111.045
C2	C3	C4	125.252	C2	C3	H5	115.628
C3	C2	H9	109.397	C3	C2	H10	109.628
C3	C4	H11	121.446	C3	C4	H12	121.958
C4	C3	H5	119.106	H6	C1	H7	108.329
H6	C1	H8	107.694	H7	C1	H8	107.867
H9	C2	H10	106.656	H11	C4	H12	116.596

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

using model chemistry: B97D3/6-31G*

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	-0.454
2	C	-0.306
3	C	-0.042
4	C	-0.350
5	H	0.126
6	H	0.157
7	H	0.149
8	H	0.148
9	H	0.148
10	H	0.145
11	H	0.137
12	H	0.141

	x	y	z	Total
	0.340	0.016	0.092	0.352
CHELPG
AIM
ESP

	x	y	z
x	8.463	0.089	0.982
y	0.089	5.610	-0.694
z	0.982	-0.694	5.225

<r²>	103.166
(<r²>)^1/2	10.157

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

using model chemistry: B97D3/6-31G*

States and conformations

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